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Compound Detail

CHEMBL114997

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CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1cccc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114997
Phase Preclinical
Structure Type MOL
InChI Key MJFWJRHZFCTBNY-MHZLTWQESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

476.7
MW (Da)
6.42
ALogP
2
HBA
3
HBD
77.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H40N4O2
MW 476.67
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL3501
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A IC50 = 1500.0 nM 5.82 Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A recept... 1766000

Literature References

PubMed DOI Target Context # Activities
1766000 10.1021/jm00116a002 Cholecystokinin receptor type A 1
1766000 10.1021/jm00116a002 Gastrin/cholecystokinin type B receptor 1
1766000 10.1021/jm00116a002 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine