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Compound Detail

CHEMBL1917844

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COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCN(C(C)=O)C[C@H]1c1ccccc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1917844
Phase Preclinical
Structure Type MOL
InChI Key HAQHEAPJUBPWJB-FKLPMGAJSA-N
Parent Compound CHEMBL1963412
Active Moiety CHEMBL1963412
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
4.09
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClF3N2O3
MW 458.91
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 9.8 9.8 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 0.16 nM 9.8 Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins b... 21944973

Literature References

PubMed DOI Target Context # Activities
21944973 10.1016/j.bmc.2011.08.070 Substance-P receptor 1

Data from ChEMBL 36 via Core Engine