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Compound Detail

CHEMBL4782618

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Cc1nn(-c2ccccc2)c2nc(OCc3ccccc3F)c(-c3nc(N)c(N(C)C)c(N)n3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782618
Phase Preclinical
Structure Type MOL
InChI Key QQDVYCYZPRPRJK-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

484.5
MW (Da)
4.13
ALogP
9
HBA
2
HBD
121.0
PSA (Ų)
0.37
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 C26H25FN8O
MW 484.54
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.53

Activity Summary

EC50 1 meas. best 5.96
IC50 1 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 IC50 4.25 4.25 56500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 1100.0 nM 5.96 Vasodilating activity in Sprague-Dawley rat aortic rings assessed as reduction i... 32914624
Unchecked IC50 = 56500.0 nM 4.25 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