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Compound Detail

CHEMBL198780

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COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccc(C)cc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198780
Phase Preclinical
Structure Type MOL
InChI Key MCQCKKAPLYNBRT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

489.0
MW (Da)
4.81
ALogP
5
HBA
1
HBD
84.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25ClN2O5S
MW 488.99
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.89

Activity Summary

Ki 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL2049
 Ki 6.21 6.21 620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor Ki = 620.0 nM 6.21 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