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Compound Detail

CHEMBL4780823

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Cc1nn(-c2ccccc2)c2nc(OCc3ccc(C(F)(F)F)cc3)c(-c3nc(N)cc(N)n3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780823
Phase Preclinical
Structure Type MOL
InChI Key ZCDVQJPTVXGGHG-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

491.5
MW (Da)
4.95
ALogP
8
HBA
2
HBD
117.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20F3N7O
MW 491.48
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.32

Activity Summary

IC50 2 meas. best 4.69
EC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 5.8 5.8 1600.0 1
Unchecked
CHEMBL612545
 IC50 4.69 4.6 20400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 1600.0 nM 5.8 Vasodilating activity in Sprague-Dawley rat aortic rings assessed as reduction i... 32914624
Unchecked IC50 = 20400.0 nM 4.69 Antiproliferative activity against HPASMC assessed as reduction in TGFbeta-induc... 32914624
Unchecked IC50 = 31000.0 nM 4.51 Antiproliferative activity against HLF1 cells assessed as reduction in TGFbeta-i... 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