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Compound Detail

CHEMBL4795950

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CC(=O)Nc1c(N)nc(-c2cc3c(C)nn(-c4ccccc4)c3nc2OCc2ccccc2F)nc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795950
Phase Preclinical
Structure Type MOL
InChI Key AVUAMUVLLGWTSC-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

498.5
MW (Da)
4.03
ALogP
9
HBA
3
HBD
146.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23FN8O2
MW 498.52
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.57

Activity Summary

EC50 1 meas. best 6.03
IC50 1 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 6.03 6.03 930.0 1
Unchecked
CHEMBL612545
 IC50 4.46 4.46 34900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 930.0 nM 6.03 Vasodilating activity in Sprague-Dawley rat aortic rings assessed as reduction i... 32914624
Unchecked IC50 = 34900.0 nM 4.46 Antiproliferative activity against HPASMC assessed as reduction in TGFbeta-induc... 32914624

Literature References

PubMed DOI Target Context # Activities
32914624 10.1021/acs.jmedchem.0c01132 Unchecked 2
32914624 10.1021/acs.jmedchem.0c01132 Aorta 2

Data from ChEMBL 36 via Core Engine