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Compound Detail

CHEMBL200415

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Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200415
Phase Preclinical
Structure Type MOL
InChI Key LSMUFSNEUYKRBE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

428.9
MW (Da)
4.79
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN2O3S
MW 428.94
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.12

Activity Summary

Ki 1 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL2049
 Ki 7.03 7.03 93.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor Ki = 93.0 nM 7.03 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