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Compound Detail

CHEMBL85047

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FC(F)(F)c1cc(CO[C@@H]2CCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85047
Phase Preclinical
Structure Type MOL
InChI Key FCDRFVCGMLUYPG-QZTJIDSGSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
5.73
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.66
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 C20H19F6NO
MW 403.37
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.23

Activity Summary

IC50 2 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 8.85 7.655 1.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 1.4 nM 8.85 Compound was tested for the displacement of [ 1251] Substance P from hNK1 recept... -
Substance-P receptor IC50 = 350.0 nM 6.46 Compound was tested for the displacement of [ 1251] Substance P from hNK1 recept... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80280-8 Substance-P receptor 2

Data from ChEMBL 36 via Core Engine