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Compound Detail

CHEMBL1682203

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O=C(O)c1cccc(Nc2ccc(Cl)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1682203
Phase Preclinical
Structure Type MOL
InChI Key UPJCPFBYPSSQEM-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

247.7
MW (Da)
3.78
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10ClNO2
MW 247.68
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.13

Activity Summary

IC50 10 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 6.89 6.8767 130.0 3
Aldo-keto reductase family 1 member C2
CHEMBL5847
 IC50 4.72 4.72 19000.0 3
Aldo-keto reductase family 1 member C1
CHEMBL5905
 IC50 4.52 4.52 30200.0 2
Aldo-keto reductase family 1 member C4
CHEMBL4999
 IC50 4.31 4.31 48700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member C3 IC50 = 130.0 nM 6.89 Inhibition of AKR1C3 by fluorimetric method 21277203
Aldo-keto reductase family 1 member C3 IC50 = 130.0 nM 6.89 Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... -
Aldo-keto reductase family 1 member C3 IC50 = 140.0 nM 6.85 Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetr... 22263837
Aldo-keto reductase family 1 member C2 IC50 = 19000.0 nM 4.72 Inhibition of AKR1C2 by fluorimetric method 21277203
Aldo-keto reductase family 1 member C2 IC50 = 19100.0 nM 4.72 Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetr... 22263837
Aldo-keto reductase family 1 member C2 IC50 = 19000.0 nM 4.72 Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... -
Aldo-keto reductase family 1 member C1 IC50 = 30200.0 nM 4.52 Inhibition of recombinant AKR1C1 assessed as NADP+ dependent oxidation of S-tetr... 22263837
Aldo-keto reductase family 1 member C1 IC50 = 30200.0 nM 4.52 Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... -
Aldo-keto reductase family 1 member C4 IC50 = 48700.0 nM 4.31 Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetr... 22263837
Aldo-keto reductase family 1 member C4 IC50 = 48700.0 nM 4.31 Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... -

Literature References

PubMed DOI Target Context # Activities
22263837 10.1021/jm201547v Unchecked 5
21277203 10.1016/j.bmcl.2011.01.010 Aldo-keto reductase family 1 member C3 1
21277203 10.1016/j.bmcl.2011.01.010 Aldo-keto reductase family 1 member C2 1
21277203 10.1016/j.bmcl.2011.01.010 Unchecked 1
22263837 10.1021/jm201547v Aldo-keto reductase family 1 member C3 1
22263837 10.1021/jm201547v Aldo-keto reductase family 1 member C2 1
22263837 10.1021/jm201547v Aldo-keto reductase family 1 member C1 1
22263837 10.1021/jm201547v Aldo-keto reductase family 1 member C4 1
22263837 10.1021/jm201547v Aldo-keto reductase family 1 member B1 1
22263837 10.1021/jm201547v Aldo-keto reductase family 1 member B10 1
22263837 10.1021/jm201547v Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine