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Compound Detail

CHEMBL1084823

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Cc1ccccc1-c1ccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1084823
Phase Preclinical
Structure Type MOL
InChI Key HHUHDROQLLILRW-CJFMBICVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
6.01
ALogP
1
HBA
0
HBD
20.3
PSA (Ų)
0.64
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31NO
MW 361.53
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.62

Activity Summary

Ki 2 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1a receptor
CHEMBL1889
 Ki 10.22 10.22 0.1 1
Vasopressin V2 receptor
CHEMBL1790
 Ki 6.32 6.32 478.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1a receptor Ki = 0.06 nM 10.22 Displacement [3H]Arg human recombinant Vasopressin V1a receptor 20471258
Vasopressin V2 receptor Ki = 478.0 nM 6.32 Displacement [3H]Arg human recombinant Vasopressin V2 receptor 20471258

Literature References

PubMed DOI Target Context # Activities
20471258 10.1016/j.bmcl.2010.04.068 Vasopressin V1a receptor 1
20471258 10.1016/j.bmcl.2010.04.068 Vasopressin V2 receptor 1
20471258 10.1016/j.bmcl.2010.04.068 Unchecked 1

Data from ChEMBL 36 via Core Engine