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Compound Detail

CHEMBL292739

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C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc([N+](=O)[O-])c1O

Basic Information

ChEMBL ID CHEMBL292739
Phase Preclinical
Structure Type MOL
InChI Key SRDKKVWIXDUSHF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
4.00
ALogP
6
HBA
1
HBD
94.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O3
MW 366.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor
CHEMBL3948
IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor IC50 = 330.0 nM 6.48 Binding affinity evaluated by its ability to displace the specific binding ligan... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)81148-3 No relevant target 2
- 10.1016/S0960-894X(01)81148-3 Type-1 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine