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Compound Detail

CHEMBL216688

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

Basic Information

ChEMBL ID CHEMBL216688
Phase Preclinical
Structure Type MOL
InChI Key JFXIPXKPXNHKHR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
4.83
ALogP
7
HBA
1
HBD
90.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N3O4S2
MW 461.61
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.06

Activity Summary

Ki 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-2 angiotensin II receptor
CHEMBL4607
 Ki 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-2 angiotensin II receptor Ki = 6.0 nM 8.22 Displacement of [125I]Ang2 from AT2 receptor in pig uterus membrane 17125268

Literature References

PubMed DOI Target Context # Activities
17125268 10.1021/jm0606185 NG108-15 3
17125268 10.1021/jm0606185 Type-2 angiotensin II receptor 2

Data from ChEMBL 36 via Core Engine