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Compound Detail

CHEMBL300722

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

Basic Information

ChEMBL ID CHEMBL300722
Phase Preclinical
Structure Type MOL
InChI Key FUQXMZQIUQTJPV-IRXDYDNUSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

405.3
MW (Da)
4.93
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17F6NO2
MW 405.34
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.25

Activity Summary

IC50 2 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 7.72 7.07 19.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 19.0 nM 7.72 Displacement of [125I]-labeled SP from human Tachykinin receptor 1 expressed in ... 8627597
Substance-P receptor IC50 = 376.0 nM 6.42 Displacement of [125I]-labeled SP from human Tachykinin receptor 1 expressed in ... 8627597

Literature References

PubMed DOI Target Context # Activities
8627597 10.1021/jm950654w Substance-P receptor 2

Data from ChEMBL 36 via Core Engine