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Compound Detail

CHEMBL1643603

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CCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3cccc(OC)c3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643603
Phase Preclinical
Structure Type MOL
InChI Key LETHYNKJEAZBKZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

513.7
MW (Da)
5.84
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35N3O3S2
MW 513.73
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.85

Activity Summary

Ki 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1b receptor
CHEMBL1921
 Ki 6.3 6.3 501.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1b receptor Ki = 501.19 nM 6.3 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

Data from ChEMBL 36 via Core Engine