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Compound Detail

CHEMBL23077

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CC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1cc(C)cc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23077
Phase Preclinical
Structure Type MOL
InChI Key WCYPZYJDSHNYJO-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
3.09
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23NO3
MW 325.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.32

Activity Summary

IC50 1 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 6.36 6.36 433.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 433.0 nM 6.36 Binding affinity towards cloned neurokinin 1 receptor, based on the displacement... 7513763

Literature References

PubMed DOI Target Context # Activities
7513763 10.1021/jm00035a006 Substance-P receptor 1
7513763 10.1021/jm00035a006 Substance-K receptor 1
7513763 10.1021/jm00035a006 Neuromedin-K receptor 1

Data from ChEMBL 36 via Core Engine