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Compound Detail

CHEMBL522302

VOFOPITANT
🧪 Phase II
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🧪 Phase II
COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522302
Name VOFOPITANT
Phase Phase II
Structure Type MOL
InChI Key XILNRORTJVDYRH-HKUYNNGSSA-N

Known Names

Gr-205171 GR205171 Vofopitant
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
3
Known Names
3
Indications
1
Mechanisms

Molecular Properties

432.4
MW (Da)
3.27
ALogP
7
HBA
2
HBD
76.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -tant
USAN Year 1999

Extended Properties

Molecular Formula C21H23F3N6O
MW 432.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.28

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Neurokinin 1 receptor antagonist ANTAGONIST Substance-P receptor ✓ ✓

Indications

Sleep Wake Disorders Stress Disorders, Post-Traumatic Bipolar Disorder

Activity Summary

IC50 1 meas. best 10.1
Ki 1 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 Ki 10.3 10.3 0.1 1
Substance-P receptor
CHEMBL249
 IC50 10.1 10.1 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Ki = 0.05012 nM 10.3 Displacement of [3H]substance P from human recombinant NK1 receptor expressed in... 19388677
Substance-P receptor IC50 = 0.08 nM 10.1 Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed... 9804700

Literature References

PubMed DOI Target Context # Activities
9804700 10.1021/jm980299k Cavia porcellus 2
9804700 10.1021/jm980299k Substance-P receptor 1
19388677 10.1021/jm900023b Meriones unguiculatus 1
19388677 10.1021/jm900023b Substance-P receptor 1

Data from ChEMBL 36 via Core Engine