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Compound Detail

CHEMBL517685

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CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517685
Phase Preclinical
Structure Type MOL
InChI Key JAVKHUMSFXERNK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

492.7
MW (Da)
5.06
ALogP
6
HBA
1
HBD
92.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N2O5S2
MW 492.66
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.79

Activity Summary

Ki 1 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor
CHEMBL5743
 Ki 8.19 8.19 6.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor Ki = 6.4 nM 8.19 Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane 18599297

Literature References

PubMed DOI Target Context # Activities
18599297 10.1016/j.bmc.2008.05.066 Type-1 angiotensin II receptor A 1
18599297 10.1016/j.bmc.2008.05.066 Type-1 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine