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Compound Detail

CHEMBL334072

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N[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL334072
Phase Preclinical
Structure Type MOL
InChI Key VSYVBQKQDBKTBD-OAQYLSRUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
6.40
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21F6NO
MW 453.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.47

Activity Summary

IC50 1 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 7.97 7.97 10.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 10.72 nM 7.97 Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed... 9733486

Literature References

PubMed DOI Target Context # Activities
9733486 10.1021/jm9700171 Substance-P receptor 1

Data from ChEMBL 36 via Core Engine