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Compound Detail

CHEMBL294980

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CC(C)(C)OC(=O)CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)CCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294980
Phase Preclinical
Structure Type MOL
InChI Key AQILOBLPXYCGKS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.9
MW (Da)
3.76
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.75
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 C23H25ClN2O4
MW 428.92
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor
CHEMBL2096986
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor IC50 = 130.0 nM 6.89 Inhibition of [125I]-CCK-8 binding to CCK receptors in rat pancreatic tissue 2754692

Literature References

PubMed DOI Target Context # Activities
2754692 10.1021/jm00128a004 Cholecystokinin receptor 1

Data from ChEMBL 36 via Core Engine