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Compound Detail

CHEMBL1169534

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Cc1ccc(-c2c(C(=O)N(C)[C@H](C)c3ccccc3)n(C)c(=O)c3ncccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1169534
Phase Preclinical
Structure Type MOL
InChI Key VEDXOPSEGUKALQ-GOSISDBHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
4.74
ALogP
4
HBA
0
HBD
55.2
PSA (Ų)
0.49
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 C26H25N3O2
MW 411.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.88

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 130.0 nM 6.89 Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [1... 9784098

Literature References

PubMed DOI Target Context # Activities
9784098 10.1021/jm980042m Substance-P receptor 1

Data from ChEMBL 36 via Core Engine