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Compound Detail

CHEMBL1643596

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COc1ccc(S(=O)(=O)N(Cc2csc(NC(=O)c3ccncc3)n2)C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643596
Phase Preclinical
Structure Type MOL
InChI Key XDDNUQDQVFAWBU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
3.93
ALogP
7
HBA
1
HBD
101.5
PSA (Ų)
0.53
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 C22H24N4O4S2
MW 472.59
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.10

Activity Summary

Ki 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1b receptor
CHEMBL1921
 Ki 6.8 6.8 158.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1b receptor Ki = 158.49 nM 6.8 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