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Compound Detail

CHEMBL1908021

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O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1908021
Phase Preclinical
Structure Type MOL
InChI Key XEEDURHPFVXALT-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
1.48
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H12N2O3
MW 268.27
Aromatic Rings 2
Heavy Atoms 20

Activity Summary

IC50 6 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 4.39 4.3225 40600.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B1 IC50 = 40600.0 nM 4.39 Inhibition of human recombinant AKR1B1 assessed as D,L-glyceraldehyde reduction ... 31744675
Aldo-keto reductase family 1 member B1 IC50 = 40600.0 nM 4.39 Inhibition of human recombinant AKR1B1 assessed as D,L-glyceraldehyde reduction ... 31744675
Aldo-keto reductase family 1 member B1 IC50 = 47900.0 nM 4.32 Aggregation-based inhibition of human recombinant AKR1B1 assessed as D,L-glycera... 31744675
Aldo-keto reductase family 1 member B1 IC50 = 64200.0 nM 4.19 Inhibition of human recombinant AKR1B1 assessed as D,L-glyceraldehyde reduction ... 31744675

Literature References

PubMed DOI Target Context # Activities
31744675 10.1016/j.bmcl.2019.126815 Aldo-keto reductase family 1 member B1 5
21030469 10.1124/dmd.110.035030 UDP-glucuronosyltransferase 1A1 2
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A4 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2B7 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A1 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2B15 1

Data from ChEMBL 36 via Core Engine