Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1807262

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)CCCNC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(Cl)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1807262
Phase Preclinical
Structure Type MOL
InChI Key PKNDVVOXKCCKCX-OAQYLSRUSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

462.4
MW (Da)
3.82
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29Cl2N3O2
MW 462.42
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.77

Activity Summary

Ki 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1a receptor
CHEMBL1889
 Ki 7.05 7.05 89.1 1

Pharmacokinetic Data

Parameter Value Units Species
CL 49.0 mL.min-1.g-1 Homo sapiens
CL 182.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1a receptor Ki = 89.13 nM 7.05 Displacement of [3H]AVP from human V1A receptor expressed in CHO cells 21700453

Literature References

PubMed DOI Target Context # Activities
21700453 10.1016/j.bmcl.2011.05.092 Vasopressin V1a receptor 2
21700453 10.1016/j.bmcl.2011.05.092 Liver microsomes 2
21700453 10.1016/j.bmcl.2011.05.092 Caco-2 2

Data from ChEMBL 36 via Core Engine