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Compound Detail

CHEMBL2440417

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COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2440417
Phase Preclinical
Structure Type MOL
InChI Key QEQGIVVMPNNCOY-LCUIJRPUSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
4.31
ALogP
5
HBA
2
HBD
84.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20N2O4
MW 400.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.80

Activity Summary

IC50 4 meas. best 8.33
Ki 3 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B10
CHEMBL5983
 Ki 8.89 8.2 1.3 3
Aldo-keto reductase family 1 member B10
CHEMBL5983
 IC50 8.33 8.33 4.7 2
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 7.62 7.62 24.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B10 Ki = 1.3 nM 8.89 Competitive inhibition of wild-type human recombinant N-terminal His6-tagged AKR... 24071447
Aldo-keto reductase family 1 member B10 Ki = 3.8 nM 8.42 Competitive inhibition of human recombinant AKR1B10 Q303S mutant expressed in Es... 24071447
Aldo-keto reductase family 1 member B10 IC50 = 4.7 nM 8.33 Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Esch... 24071447
Aldo-keto reductase family 1 member B10 IC50 = 4.7 nM 8.33 Inhibition of AKR1B10 (unknown origin) 28976752
Aldo-keto reductase family 1 member B1 IC50 = 24.0 nM 7.62 Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Esche... 24071447
Aldo-keto reductase family 1 member B1 IC50 = 24.0 nM 7.62 Inhibition of AKR1B1 (unknown origin) 28976752
Aldo-keto reductase family 1 member B10 Ki = 51.0 nM 7.29 Competitive inhibition of human recombinant AKR1B10 W220Y mutant expressed in Es... 24071447

Literature References

PubMed DOI Target Context # Activities
24071447 10.1016/j.bmc.2013.08.059 Aldo-keto reductase family 1 member B10 4
24071447 10.1016/j.bmc.2013.08.059 Unchecked 3
24071447 10.1016/j.bmc.2013.08.059 Aldo-keto reductase family 1 member B1 1
28976752 10.1021/acs.jmedchem.7b00830 Aldo-keto reductase family 1 member B10 1
28976752 10.1021/acs.jmedchem.7b00830 Aldo-keto reductase family 1 member B1 1

Data from ChEMBL 36 via Core Engine