Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1643598

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(S(=O)(=O)N(Cc2csc(NC(=O)C(C)C)n2)C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643598
Phase Preclinical
Structure Type MOL
InChI Key AEDDFKRHXDAVJV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
3.88
ALogP
6
HBA
1
HBD
88.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27N3O4S2
MW 437.59
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -2.07

Activity Summary

Ki 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1b receptor
CHEMBL1921
 Ki 6.5 6.5 316.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1b receptor Ki = 316.23 nM 6.5 Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed ... 21146408

Literature References

PubMed DOI Target Context # Activities
21146408 10.1016/j.bmcl.2010.11.061 Vasopressin V1b receptor 1
21146408 10.1016/j.bmcl.2010.11.061 Vasopressin V1a receptor 1
21146408 10.1016/j.bmcl.2010.11.061 Oxytocin receptor 1

Data from ChEMBL 36 via Core Engine