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Compound Detail

CHEMBL108126

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COc1ccccc1CN(C)C(=O)Nc1c(-c2ccccc2)c2cc(C)c(C)cc2c(=O)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108126
Phase Preclinical
Structure Type MOL
InChI Key HHZOEEMDINZDEC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
5.49
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N3O3
MW 455.56
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.84

Activity Summary

IC50 1 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 23.0 nM 7.64 Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM... 7543579

Literature References

PubMed DOI Target Context # Activities
7543579 10.1021/jm00016a014 Substance-P receptor 1

Data from ChEMBL 36 via Core Engine