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Compound Detail

CHEMBL124712

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CC1(C)CCC(NC(=O)C(CCC(=O)O)NC(=O)c2cccc(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124712
Phase Preclinical
Structure Type MOL
InChI Key DZPZELCMOBVEOB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.9
MW (Da)
3.39
ALogP
3
HBA
3
HBD
95.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27ClN2O4
MW 394.90
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.37

Activity Summary

IC50 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 IC50 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor IC50 = 5800.0 nM 5.24 Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B... 1732532

Literature References

PubMed DOI Target Context # Activities
1732532 10.1021/jm00079a003 Cholecystokinin receptor type A 1
1732532 10.1021/jm00079a003 Gastrin/cholecystokinin type B receptor 1
1732532 10.1021/jm00079a003 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine