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Compound Detail

CHEMBL194970

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Cc1ccc(S(=O)(=O)c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194970
Phase Preclinical
Structure Type MOL
InChI Key FEJRMQVRRPJPNI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
4.84
ALogP
4
HBA
0
HBD
59.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O3S
MW 442.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1a receptor
CHEMBL1889
 IC50 7.68 7.68 21.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1a receptor IC50 = 21.0 nM 7.68 Inhibitory concentration against [3H]AVP binding to human vasopressin V1a recept... 16153837

Literature References

PubMed DOI Target Context # Activities
16153837 10.1016/j.bmcl.2005.08.007 Vasopressin V2 receptor 2
16153837 10.1016/j.bmcl.2005.08.007 Vasopressin V1a receptor 1
16153837 10.1016/j.bmcl.2005.08.007 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine