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Compound Detail

CHEMBL429395

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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429395
Phase Preclinical
Structure Type MOL
InChI Key CEMCPAAFDOVLDW-FQEVSTJZSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.35
ALogP
4
HBA
2
HBD
80.4
PSA (Ų)
0.61
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 C23H26N2O4
MW 394.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.43

Activity Summary

IC50 2 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 6.38 6.38 413.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 413.0 nM 6.38 Tested against cloned human NK1 receptor by displacement of 125 I -labeled subst... 8393115
Substance-P receptor IC50 = 413.0 nM 6.38 Binding affinity towards cloned neurokinin 1 receptor, based on the displacement... 7513763

Literature References

PubMed DOI Target Context # Activities
8393115 10.1021/jm00066a015 Substance-P receptor 1
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