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Compound Detail

CHEMBL90885

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CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90885
Phase Preclinical
Structure Type MOL
InChI Key MGZUIIZQFFAYHO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
4.06
ALogP
4
HBA
1
HBD
95.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N2O5
MW 448.52
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.21

Activity Summary

Ki 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor
CHEMBL227
 Ki 5.48 5.48 3301.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor Ki = 3301.0 nM 5.48 Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5 10893306

Literature References

PubMed DOI Target Context # Activities
10893306 10.1021/jm9904147 Type-1 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine