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Compound Detail

CHEMBL113040

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CCCc1nc(C(C)(C)O)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113040
Phase Preclinical
Structure Type MOL
InChI Key WMMXCXPKHJHIJQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
4.65
ALogP
6
HBA
2
HBD
101.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N2O5
MW 450.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor
CHEMBL3374
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor IC50 = 600.0 nM 6.22 In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin... 8568823

Literature References

PubMed DOI Target Context # Activities
8568823 10.1021/jm950450f Rattus norvegicus 6
8568823 10.1021/jm950450f Type-1 angiotensin II receptor 1
8568823 10.1021/jm950450f Angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine