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Compound Detail

CHEMBL322718

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Cc1cc2c(-c3ccccc3)c(NC(=O)N(C)Cc3ccccc3Cl)n(C)c(=O)c2cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322718
Phase Preclinical
Structure Type MOL
InChI Key FVYJZIDKUKSJMY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

460.0
MW (Da)
6.14
ALogP
3
HBA
1
HBD
54.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26ClN3O2
MW 459.98
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 8.38 8.38 4.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 4.2 nM 8.38 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
7543579 10.1021/jm00016a014 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine