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Compound Detail

CHEMBL1716544

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CN(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1716544
Phase Preclinical
Structure Type MOL
InChI Key BBMMUTCDVDPEJZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
3.50
ALogP
4
HBA
1
HBD
75.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20FN3O3
MW 381.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.83

Activity Summary

IC50 1 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor
CHEMBL227
 IC50 5.59 5.59 2570.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor IC50 = 2570.4 nM 5.59 Displacement of [125I-Sar1-Ile8]Ang2 from human AT1 receptor expressed in HEK293... 27480029

Literature References

PubMed DOI Target Context # Activities
27480029 10.1016/j.bmc.2016.07.047 Type-1 angiotensin II receptor 2

Data from ChEMBL 36 via Core Engine