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Compound Detail

CHEMBL164563

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COc1ccccc1CN(CC(Cc1ccccc1)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL164563
Phase Preclinical
Structure Type MOL
InChI Key IBWUZTJASHTQDR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

514.7
MW (Da)
3.59
ALogP
5
HBA
1
HBD
65.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H38N4O3
MW 514.67
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.31

Activity Summary

IC50 1 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 8.08 8.08 8.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 8.3 nM 8.08 Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125... 8576917

Literature References

PubMed DOI Target Context # Activities
8576917 10.1021/jm950616c Substance-P receptor 1

Data from ChEMBL 36 via Core Engine