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Compound Detail

CHEMBL4067574

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Cc1[nH]nc(-c2ccccn2)c1-c1ccc2c(NC(=O)OC(C)C)noc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4067574
Phase Preclinical
Structure Type MOL
InChI Key XXURVJYKZXJSNA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
4.55
ALogP
6
HBA
2
HBD
105.9
PSA (Ų)
0.54
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 C20H19N5O3
MW 377.40
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.30

Activity Summary

IC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 160.0 nM 6.8 Inhibition of human recombinant BMP6-stimulated hepcidin mRNA expression in huma... 28705644

Literature References

PubMed DOI Target Context # Activities
28705644 10.1016/j.bmcl.2017.07.004 HepG2 1

Data from ChEMBL 36 via Core Engine