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Compound Detail

CHEMBL3970151

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COc1ccc(Oc2ccc3c(O)c(C(=O)NCC(=O)O)nc(C)c3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3970151
Phase Preclinical
Structure Type MOL
InChI Key JPXYINYXIDIDQY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
2.86
ALogP
6
HBA
3
HBD
118.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O6
MW 382.37
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.31

Activity Summary

IC50 2 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Egl nine homolog 1
CHEMBL5697
 IC50 5.66 5.66 2200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Egl nine homolog 1 IC50 = 2200.0 nM 5.66 HIF-PH Assay: Ketoglutaric acid α-[1-14C]-sodium salt, alpha-ketoglutaric acid s... -
Egl nine homolog 1 IC50 = 2200.0 nM 5.66 HIF-PH Assay: Ketoglutaric acid α-[1-14C]-sodium salt, alpha-ketoglutaric acid s... -

Data from ChEMBL 36 via Core Engine