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Compound Detail

CHEMBL4763850

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Cc1nn(-c2ccccc2)c2nc(OCc3ccccc3F)c(-c3nc(N)c(N4CCOCC4)c(N)n3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4763850
Phase Preclinical
Structure Type MOL
InChI Key IEVWUKWLJNMLLQ-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
3.91
ALogP
10
HBA
2
HBD
130.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27FN8O2
MW 526.58
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.58

Activity Summary

EC50 1 meas. best 5.09
IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 5.09 5.09 8200.0 1
Unchecked
CHEMBL612545
 IC50 4.6 4.6 25200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 8200.0 nM 5.09 Vasodilating activity in Sprague-Dawley rat aortic rings assessed as reduction i... 32914624
Unchecked IC50 = 25200.0 nM 4.6 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