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Compound Detail

CHEMBL1643594

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COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(C(=O)O)cc3)n2)C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643594
Phase Preclinical
Structure Type MOL
InChI Key HXZARSWUGDEICB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
4.65
ALogP
6
HBA
1
HBD
96.8
PSA (Ų)
0.51
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 C23H24N2O5S2
MW 472.59
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.64

Activity Summary

Ki 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1b receptor
CHEMBL1921
 Ki 6.1 6.1 794.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1b receptor Ki = 794.33 nM 6.1 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