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Compound Detail

CHEMBL47555

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CC(C)NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47555
Phase Preclinical
Structure Type MOL
InChI Key GIYPKHZBUPLPHG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
4.57
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N4O
MW 430.60
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.27

Activity Summary

Ki 1 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-K receptor
CHEMBL2327
 Ki 6.09 6.09 811.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-K receptor Ki = 811.0 nM 6.09 Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes 11356103

Literature References

PubMed DOI Target Context # Activities
11356103 10.1021/jm000501v Neuromedin-K receptor 1
11356103 10.1021/jm000501v Substance-K receptor 1
11356103 10.1021/jm000501v Mu-type opioid receptor 1
11356103 10.1021/jm000501v Unchecked 1

Data from ChEMBL 36 via Core Engine