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Compound Detail

CHEMBL371721

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CN(C)Cc1ccc2n1Cc1ccccc1N(C(=O)c1ccc(-c3ccccc3)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371721
Phase Preclinical
Structure Type MOL
InChI Key MUVJXVCECBEFIQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
5.43
ALogP
3
HBA
0
HBD
28.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N3O
MW 421.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1a receptor
CHEMBL1889
 IC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1a receptor IC50 = 13.0 nM 7.89 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 V1a receptor 1
16153837 10.1016/j.bmcl.2005.08.007 Vasopressin V2 receptor 1
16153837 10.1016/j.bmcl.2005.08.007 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine