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

CHEMBL315176

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
Clc1cccc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL315176
Phase Preclinical
Structure Type MOL
InChI Key OSCUVIRCTXFEQR-SVBPBHIXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

417.0
MW (Da)
5.72
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29ClN2
MW 417.00
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.15

Activity Summary

IC50 1 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 28000.0 nM 4.55 Binding affinity towards Tachykinin receptor 1 in human IM-9 cells using [3H]-su... 1378901

Literature References

PubMed DOI Target Context # Activities
1378901 10.1021/jm00092a009 Cavia porcellus 2
1378901 10.1021/jm00092a009 Substance-P receptor 1
1378901 10.1021/jm00092a009 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine