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Compound Detail

CHEMBL4749124

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

Basic Information

ChEMBL ID CHEMBL4749124
Phase Preclinical
Structure Type MOL
InChI Key DUCLBDSGXLPSPK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
4.07
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 C24H20FN7O
MW 441.47
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 4.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.26 4.26 55300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 55300.0 nM 4.26 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