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Predicted compound

StructureInfo
PubChem and ChEMBL are accessed with the compound SMILES to provide additional information.
Smiles: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1


Predictions

(select to inspect fragments)

TargetPrediction
Each prediction model provides a probability estimate for the prediction. The probability value indicates how confident the classifier is. more..
App-Domain
QSAR model predictions should not be trusted if the query compound is outside of the applicability domain of the model (i.e., if the query compound is dissimilar to the training dataset compounds). more..
HERG
ChEMBL 165
  active (100%)
✓
Tyrosine-protein kinase ABL
ChEMBL 8
  active (100%)
✓
Tyrosine-protein kinase receptor FLT3
ChEMBL 12670
  active (99.98%)
✓
C-Jun N-terminal kinase 1
ChEMBL 12261
  active (99.94%)
✓
Carcinogenicity
CPDBAS SingleCellCall
  inactive (60%)
✓
Carcinogenicity
CPDBAS Mutagenicity
  inactive (61.2%)
✓
Carcinogenicity
CPDBAS Rat
  inactive (66%)
✓
Carcinogenicity
CPDBAS MultiCellCall
  inactive (74%)
✓
Phosphodiesterase 4D
ChEMBL 11359
  decoy (99.97%)
✓
Cathepsin B
ChEMBL 10378
  decoy (99.97%)
✓
Carcinogenicity
CPDBAS Mouse
  inactive (99.98%)
✓
HIV reverse transcriptase
DUD hivrt
  decoy (100%)
✓
C-C chemokine receptor type 2
ChEMBL 11575
  decoy (100%)
✓
Progesterone receptor
ChEMBL 36
  decoy (100%)
✓
Matrix metalloproteinase-2
ChEMBL 13001
  decoy (100%)
✓
Nicotinic acid receptor 1
ChEMBL 100579
  decoy (100%)
✓
Cytochrome P450 3A4
ChEMBL 17045
  active (100%)
?
Serotonin 1a (5-HT1a) receptor
ChEMBL 51
  decoy (57.21%)
?
Serotonin 1d (5-HT1d) receptor
ChEMBL 105
  decoy (84.42%)
?
Estrogen receptor
NCTRER
  inactive (88%)
?
Cytochrome P450 2C9
ChEMBL 12911
  decoy (88.18%)
?
Serotonin 2c (5-HT2c) receptor
ChEMBL 108
  decoy (92.09%)
?
Cyclin-dependent kinase
DUD cdk2
  decoy (94%)
?
Cathepsin L
ChEMBL 10498
  decoy (95%)
?
Muscarinic acetylcholine receptor M1
ChEMBL 61
  decoy (96.74%)
?
Muscarinic acetylcholine receptor M3
ChEMBL 219
  decoy (97.36%)
?
Beta-2 adrenergic receptor
ChEMBL 43
  decoy (98%)
?
Melanin-concentrating hormone receptor 1
ChEMBL 19905
  decoy (99.07%)
?
Histamine H3 receptor
ChEMBL 10280
  decoy (99.13%)
?
Dopamine D3 receptor
ChEMBL 130
  decoy (99.61%)
?
Glucocorticoid receptor
ChEMBL 25
  decoy (99.74%)
?
MAP kinase p38 alpha
ChEMBL 10188
  decoy (99.78%)
?
Serotonin transporter
ChEMBL 121
  decoy (99.88%)
?
Dopamine D2 receptor
ChEMBL 72
  decoy (99.88%)
?
FAK (Kinase) Inhibitor
MUV 810
  decoy (99.89%)
?
Norepinephrine transporter
ChEMBL 100
  decoy (99.91%)
?
Dopamine D4 receptor
ChEMBL 90
  decoy (99.93%)
?
Vascular endothelial growth factor receptor
DUD vegfr2
  decoy (99.97%)
?
Dipeptidyl peptidase IV
ChEMBL 11140
  decoy (99.98%)
?
Alpha-2a adrenergic receptor
ChEMBL 52
  decoy (99.99%)
?
Beta-secretase 1
ChEMBL 12252
  decoy (100%)
?
FXIIa (Protease) Inhibitor
MUV 852
  decoy (100%)
?
Cannabinoid CB1 receptor
ChEMBL 87
  decoy (100%)
?
Acetylcholinesterase
ChEMBL 93
  decoy (100%)
?
Cyclooxygenase-2
ChEMBL 126
  decoy (100%)
?
Carbonic anhydrase I
ChEMBL 10193
  decoy (100%)
?
Sphingosine 1-phosphate receptor Edg-1
ChEMBL 11631
  decoy (100%)
?
SF1 (Nuclear Receptor) Inhibitor
MUV 600
  decoy (100%)
?
Cytochrome P450 19A1
ChEMBL 65
  decoy (100%)
?
ER-a-Coact. Bind. (PPI) Potentiator
MUV 737
  decoy (100%)
?
ER-a-Coact. Bind. (PPI) Inhibitor
MUV 713
  decoy (100%)
?
ER-ß-Coact. Bind. (PPI) Inhibitor
MUV 733
  decoy (100%)
?
Eph rec. A4 (Rec. Tyr. Kinase) Inhibitor
MUV 689
  decoy (100%)
?
Monoamine oxidase B
ChEMBL 104
  decoy (100%)
?
S1P1 rec. (GPCR) Agonist
MUV 466
  decoy (100%)
?
D1 rec. (GPCR) Allosteric Modulator
MUV 858
  decoy (100%)
?
SF1 (Nuclear Receptor) Agonist
MUV 692
  decoy (100%)
?
Tyrosine-protein kinase SRC
ChEMBL 10434
  active (100%)
-
Serotonin 2a (5-HT2a) receptor
ChEMBL 107
  decoy (61.07%)
-
Ames test mutagenicity
AMES
  nonmutagen (68%)
-
Vascular endothelial growth factor receptor 2
ChEMBL 10980
  decoy (87.02%)
-
Adenosine A1 receptor
ChEMBL 114
  decoy (95%)
-
Cathepsin S
ChEMBL 11534
  decoy (96%)
-
Carbonic anhydrase IX
ChEMBL 12952
  decoy (98%)
-
Cannabinoid CB2 receptor
ChEMBL 259
  decoy (99.35%)
-
11-beta-hydroxysteroid dehydrogenase 1
ChEMBL 11489
  decoy (99.36%)
-
Vanilloid receptor
ChEMBL 10260
  decoy (99.76%)
-
Carbonic anhydrase II
ChEMBL 15
  decoy (99.91%)
-
Cytochrome P450 2D6
ChEMBL 11365
  decoy (99.98%)
-
PKA (Kinase) Inhibitor
MUV 548
  decoy (100%)
-
Rho-Kinase2 Inhibitor
MUV 644
  decoy (100%)
-
HSP 90 (Chaperone) Inhibitor
MUV 712
  decoy (100%)
-
Carbonic anhydrase XII
ChEMBL 12209
  decoy (100%)
-
HIV RT-RNase Inhibitor
MUV 652
  decoy (100%)
-
Cathepsin G (Protease) Inhibitor
MUV 832
  decoy (100%)
-
M1 rec. (GPCR) Allosteric Modulator
MUV 859
  decoy (100%)
-