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Compound Detail

CHEMBL196816

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C/C(=N\NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196816
Phase Preclinical
Structure Type MOL
InChI Key VTULAPVFFRPIMN-LFVJCYFKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

457.9
MW (Da)
3.78
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.42
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 C22H20ClN3O4S
MW 457.94
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.85

Activity Summary

Ki 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1a receptor
CHEMBL1889
 Ki 6.22 6.22 600.0 1
Oxytocin receptor
CHEMBL2049
 Ki 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1a receptor Ki = 600.0 nM 6.22 Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expresse... 16302826
Oxytocin receptor Ki = 4900.0 nM 5.31 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