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Compound Detail

CHEMBL1682204

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

Basic Information

ChEMBL ID CHEMBL1682204
Phase Preclinical
Structure Type MOL
InChI Key QGRMQUFALFJLGQ-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

292.1
MW (Da)
3.89
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.90
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 C13H10BrNO2
MW 292.13
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.97

Activity Summary

IC50 10 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 6.92 6.91 120.0 3
Aldo-keto reductase family 1 member C2
CHEMBL5847
 IC50 4.75 4.7467 18000.0 3
Aldo-keto reductase family 1 member C1
CHEMBL5905
 IC50 4.5 4.5 31300.0 2
Aldo-keto reductase family 1 member C4
CHEMBL4999
 IC50 4.04 4.04 91400.0 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 = 120.0 nM 6.92 Inhibition of AKR1C3 by fluorimetric method 21277203
Aldo-keto reductase family 1 member C3 IC50 = 120.0 nM 6.92 Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... -
Aldo-keto reductase family 1 member C3 IC50 = 130.0 nM 6.89 Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetr... 22263837
Aldo-keto reductase family 1 member C2 IC50 = 18000.0 nM 4.75 Inhibition of AKR1C2 by fluorimetric method 21277203
Aldo-keto reductase family 1 member C2 IC50 = 18000.0 nM 4.75 Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... -
Aldo-keto reductase family 1 member C2 IC50 = 18100.0 nM 4.74 Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetr... 22263837
Aldo-keto reductase family 1 member C1 IC50 = 31300.0 nM 4.5 Inhibition of recombinant AKR1C1 assessed as NADP+ dependent oxidation of S-tetr... 22263837
Aldo-keto reductase family 1 member C1 IC50 = 31300.0 nM 4.5 Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... -
Aldo-keto reductase family 1 member C4 IC50 = 91400.0 nM 4.04 Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetr... 22263837
Aldo-keto reductase family 1 member C4 IC50 = 91400.0 nM 4.04 Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... -

Literature References

PubMed DOI Target Context # Activities
22263837 10.1021/jm201547v Unchecked 5
22263837 10.1021/jm201547v Aldo-keto reductase family 1 member B1 2
22263837 10.1021/jm201547v Aldo-keto reductase family 1 member B10 2
22263837 10.1021/jm201547v Prostaglandin G/H synthase 2 2
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

Data from ChEMBL 36 via Core Engine