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Compound Detail

CHEMBL69831

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CCSc1nc2c(C)ccnc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1

Basic Information

ChEMBL ID CHEMBL69831
Phase Preclinical
Structure Type MOL
InChI Key OPQSNPPFWPEOSF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
5.27
ALogP
5
HBA
1
HBD
68.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O2S
MW 403.51
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.30

Activity Summary

Kd 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
Kd 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus Kd = 5.012 nM 8.3 Potency of the Angiotensin II-induced contraction of rabbit aortic strips -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)81149-5 Oryctolagus cuniculus 1
- 10.1016/S0960-894X(01)81149-5 Angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine