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Compound Detail

CHEMBL2113207

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O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N/N=C1\C(=O)Nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113207
Phase Preclinical
Structure Type MOL
InChI Key WWKDOYKVFAPFBA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

468.9
MW (Da)
3.01
ALogP
5
HBA
2
HBD
107.9
PSA (Ų)
0.54
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 C22H17ClN4O4S
MW 468.92
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.77

Activity Summary

Ki 2 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL2049
 Ki 8.06 8.06 8.7 1
Vasopressin V1a receptor
CHEMBL1889
 Ki 6.21 6.21 611.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor Ki = 8.7 nM 8.06 Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in ... 16302826
Vasopressin V1a receptor Ki = 611.0 nM 6.21 Displacement of [125I]LVA antagonist from human vasopressin 1a receptor expresse... 16302826

Literature References

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

Data from ChEMBL 36 via Core Engine