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Compound Detail

CHEMBL24894

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O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc2ccccc2c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24894
Phase Preclinical
Structure Type MOL
InChI Key OITQQVPZHBLPSD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

474.4
MW (Da)
6.87
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.33
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 C25H16F6N2O
MW 474.40
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 6.68 6.68 208.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 208.0 nM 6.68 Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO... 21421318

Literature References

PubMed DOI Target Context # Activities
14998319 10.1021/jm034219a Substance-P receptor 1
21421318 10.1016/j.bmc.2011.02.031 Substance-P receptor 1

Data from ChEMBL 36 via Core Engine