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Compound Detail

CHEMBL338525

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C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338525
Phase Preclinical
Structure Type MOL
InChI Key WYDBLLMRZLYJNI-SCKNRWAGSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

655.6
MW (Da)
5.81
ALogP
6
HBA
3
HBD
124.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H36Cl2N4O6
MW 655.58
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.46

Activity Summary

Ki 4 meas. best 8.72
IC50 1 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 8.72 7.86 1.9 3
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 Ki 7.82 7.82 15.3 1
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 IC50 7.43 7.43 37.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor Ki = 1.9 nM 8.72 Binding affinity (affinity state 1) for Cholecystokinin type B receptor, was det... 9397175
Gastrin/cholecystokinin type B receptor Ki = 15.3 nM 7.82 Compound was tested for binding affinity against rat brain Cholecystokinin type ... 9397175
Gastrin/cholecystokinin type B receptor Ki = 30.4 nM 7.52 Binding affinity (affinity state 2) for Cholecystokinin type B receptor, was det... 9397175
Gastrin/cholecystokinin type B receptor IC50 = 37.4 nM 7.43 Inhibition of inositol phosphate production induced by Cholecystokinin type B re... 9397175
Gastrin/cholecystokinin type B receptor Ki = 45.7 nM 7.34 Compound was tested for the affinity against Cholecystokinin type B receptor on ... 9397175

Literature References

PubMed DOI Target Context # Activities
9397175 10.1021/jm970439a Gastrin/cholecystokinin type B receptor 7
9397175 10.1021/jm970439a Unchecked 1

Data from ChEMBL 36 via Core Engine