Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL110679

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccccc1CN(C)C(=O)c1c(-c2ccc(F)cc2)c2cccnc2c(=O)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110679
Phase Preclinical
Structure Type MOL
InChI Key LWYMXWUYNBSRSM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.02
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22FN3O3
MW 431.47
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 2.5 nM 8.6 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