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Compound Detail

CHEMBL4752923

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Cc1cccc(COc2nc3c(cc2-c2nc(N)cc(N)n2)c(C)nn3-c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4752923
Phase Preclinical
Structure Type MOL
InChI Key KQLXFOZUHPJJJU-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
4.24
ALogP
8
HBA
2
HBD
117.8
PSA (Ų)
0.42
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 C25H23N7O
MW 437.51
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.30

Activity Summary

IC50 2 meas. best 4.5
EC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 6.0 6.0 990.0 1
Unchecked
CHEMBL612545
 IC50 4.5 4.44 32000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 990.0 nM 6.0 Vasodilating activity in Sprague-Dawley rat aortic rings assessed as reduction i... 32914624
Unchecked IC50 = 32000.0 nM 4.5 Antiproliferative activity against HPASMC assessed as reduction in TGFbeta-induc... 32914624
Unchecked IC50 = 41900.0 nM 4.38 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