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Compound Detail

CHEMBL1643597

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COc1ccc(C(=O)Nc2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643597
Phase Preclinical
Structure Type MOL
InChI Key FQRUABUJQJJDEF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
4.55
ALogP
7
HBA
1
HBD
97.8
PSA (Ų)
0.46
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 C24H27N3O5S2
MW 501.63
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.87

Activity Summary

Ki 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1b receptor
CHEMBL1921
 Ki 6.4 6.4 398.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1b receptor Ki = 398.11 nM 6.4 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