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Compound Detail

CHEMBL1682205

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CC(C)(C)c1ccc(Nc2cccc(C(=O)O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1682205
Phase Preclinical
Structure Type MOL
InChI Key KMYHPILDAZPTQP-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
4.43
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 C17H19NO2
MW 269.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.00

Activity Summary

IC50 11 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 6.55 6.55 280.0 3
Aldo-keto reductase family 1 member B10
CHEMBL5983
 IC50 4.82 4.82 15000.0 1
Aldo-keto reductase family 1 member C2
CHEMBL5847
 IC50 4.51 4.51 31000.0 3
Aldo-keto reductase family 1 member C1
CHEMBL5905
 IC50 4.45 4.45 35600.0 2
Aldo-keto reductase family 1 member C4
CHEMBL4999
 IC50 4.41 4.41 39100.0 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 = 280.0 nM 6.55 Inhibition of AKR1C3 by fluorimetric method 21277203
Aldo-keto reductase family 1 member C3 IC50 = 280.0 nM 6.55 Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetr... 22263837
Aldo-keto reductase family 1 member C3 IC50 = 280.0 nM 6.55 Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... -
Aldo-keto reductase family 1 member B10 IC50 = 15000.0 nM 4.82 Inhibition of recombinant AKR1B10 assessed as NADP+ dependent reduction of DL-gl... 22263837
Aldo-keto reductase family 1 member C2 IC50 = 31000.0 nM 4.51 Inhibition of AKR1C2 by fluorimetric method 21277203
Aldo-keto reductase family 1 member C2 IC50 = 31100.0 nM 4.51 Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetr... 22263837
Aldo-keto reductase family 1 member C2 IC50 = 31000.0 nM 4.51 Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... -
Aldo-keto reductase family 1 member C1 IC50 = 35600.0 nM 4.45 Inhibition of recombinant AKR1C1 assessed as NADP+ dependent oxidation of S-tetr... 22263837
Aldo-keto reductase family 1 member C1 IC50 = 35600.0 nM 4.45 Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... -
Aldo-keto reductase family 1 member C4 IC50 = 39100.0 nM 4.41 Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetr... 22263837
Aldo-keto reductase family 1 member C4 IC50 = 39100.0 nM 4.41 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 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
22263837 10.1021/jm201547v Aldo-keto reductase family 1 member B10 1

Data from ChEMBL 36 via Core Engine