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Compound Detail

CHEMBL196974

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Cc1c(Cl)cccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196974
Phase Preclinical
Structure Type MOL
InChI Key ZPBHROOKPNFDBT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.4
MW (Da)
5.14
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18Cl2N2O3S
MW 449.36
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.15

Activity Summary

Ki 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL2049
 Ki 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor Ki = 160.0 nM 6.8 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