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Compound Detail

CHEMBL4125856

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CC(c1ccc(Cl)cc1)n1cc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4125856
Phase Preclinical
Structure Type MOL
InChI Key RELAADZNNODLCP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

401.8
MW (Da)
2.12
ALogP
7
HBA
3
HBD
130.2
PSA (Ų)
0.58
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 C18H16ClN5O4
MW 401.81
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.03

Activity Summary

IC50 2 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Egl nine homolog 1
CHEMBL5697
 IC50 7.21 6.21 61.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Egl nine homolog 1 IC50 = 61.08 nM 7.21 Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-al... 29856623
Egl nine homolog 1 IC50 = 6110.0 nM 5.21 Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using HIF1-alpha (... 29856623

Literature References

PubMed DOI Target Context # Activities
29856623 10.1021/acs.jmedchem.8b00549 Egl nine homolog 1 5

Data from ChEMBL 36 via Core Engine