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Compound Detail

CHEMBL217249

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CCCCOC(=O)NS(=O)(=O)c1sc(CCCC)cc1-c1ccc(Cn2ccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217249
Phase Preclinical
Structure Type MOL
InChI Key LTJMWCDMMKPNCW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
5.22
ALogP
7
HBA
1
HBD
90.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N3O4S2
MW 475.64
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.06

Activity Summary

Ki 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-2 angiotensin II receptor
CHEMBL4607
 Ki 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-2 angiotensin II receptor Ki = 5.0 nM 8.3 Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane 17125268

Literature References

PubMed DOI Target Context # Activities
17125268 10.1021/jm0606185 Type-2 angiotensin II receptor 2

Data from ChEMBL 36 via Core Engine