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Compound Detail

CHEMBL200792

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O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200792
Phase Preclinical
Structure Type MOL
InChI Key CEDCVOJESGUGKQ-OEAKJJBVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.9
MW (Da)
3.39
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClN3O4S
MW 443.91
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.89

Activity Summary

Ki 1 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL2049
 Ki 7.17 7.17 67.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor Ki = 67.0 nM 7.17 Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in ... 16302826

Literature References

PubMed DOI Target Context # Activities
16302826 10.1021/jm050645f Oxytocin receptor 1
16302826 10.1021/jm050645f Vasopressin V1a receptor 1

Data from ChEMBL 36 via Core Engine