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Compound Detail

CHEMBL282728

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COc1ccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282728
Phase Preclinical
Structure Type MOL
InChI Key AYWZDQSVYRGCLX-DEOSSOPVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
4.26
ALogP
4
HBA
2
HBD
80.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24N2O4
MW 428.49
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.40

Activity Summary

IC50 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 5500.0 nM 5.26 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