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Compound Detail

CHEMBL521605

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Cc1cc(F)ccc1N1CCNCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL521605
Phase Preclinical
Structure Type MOL
InChI Key SEXIEPVVCPDKMR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

477.4
MW (Da)
4.61
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.65
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 C22H22F7N3O
MW 477.42
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.34

Activity Summary

Ki 1 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 Ki 8.06 8.06 8.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Ki = 8.71 nM 8.06 Displacement of [3H]substance P from human recombinant NK1 receptor expressed in... 19388677

Literature References

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

Data from ChEMBL 36 via Core Engine