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Compound Detail

CHEMBL1172665

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COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172665
Phase Preclinical
Structure Type MOL
InChI Key ANZFBALHOWVGKN-GYHWCHFESA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
4.03
ALogP
6
HBA
2
HBD
97.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17N3O4
MW 387.40
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.02

Activity Summary

IC50 5 meas. best 8.22
Ki 1 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B10
CHEMBL5983
 Ki 8.57 8.57 2.7 1
Aldo-keto reductase family 1 member B10
CHEMBL5983
 IC50 8.22 8.22 6.0 2
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 7.96 7.96 11.0 2
Aldo-keto reductase family 1 member A1
CHEMBL2246
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B10 Ki = 2.7 nM 8.57 Inhibition of dehydrogenase activity of N-terminal 6His-tagged AKR1B10 expressed... 20304656
Aldo-keto reductase family 1 member B10 IC50 = 6.0 nM 8.22 Inhibition of reductase activity of N-terminal 6His-tagged AKR1B10 expressed in ... 20304656
Aldo-keto reductase family 1 member B10 IC50 = 6.0 nM 8.22 Inhibition of human recombinant N-terminal His6-tagged AKR1B10 expressed in Esch... 24071447
Aldo-keto reductase family 1 member B1 IC50 = 11.0 nM 7.96 Inhibition of N-terminal 6His-tagged human aldose reductase expressed in Escheri... 20304656
Aldo-keto reductase family 1 member B1 IC50 = 11.0 nM 7.96 Inhibition of human recombinant N-terminal His6-tagged AKR1B1 expressed in Esche... 24071447
Aldo-keto reductase family 1 member A1 IC50 = 25000.0 nM 4.6 Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Esche... 20304656

Literature References

PubMed DOI Target Context # Activities
20304656 10.1016/j.bmc.2010.02.050 Aldo-keto reductase family 1 member B10 8
20304656 10.1016/j.bmc.2010.02.050 Unchecked 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
20304656 10.1016/j.bmc.2010.02.050 Aldo-keto reductase family 1 member B1 1
20304656 10.1016/j.bmc.2010.02.050 Aldo-keto reductase family 1 member A1 1
20304656 10.1016/j.bmc.2010.02.050 ADMET 1
24071447 10.1016/j.bmc.2013.08.059 Aldo-keto reductase family 1 member B1 1
24071447 10.1016/j.bmc.2013.08.059 Aldo-keto reductase family 1 member B10 1
24071447 10.1016/j.bmc.2013.08.059 Unchecked 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine