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Compound Detail

CHEMBL356898

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C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL356898
Phase Preclinical
Structure Type MOL
InChI Key PGOLWKTUHWHYJS-KUAXMQRVSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

557.7
MW (Da)
5.22
ALogP
4
HBA
4
HBD
120.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H39N3O5
MW 557.69
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness 0.09

Activity Summary

IC50 6 meas. best 9.82
Ki 1 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 IC50 9.82 7.6667 0.1 3
Cholecystokinin receptor type A
CHEMBL2871
 IC50 8.55 8.23 2.8 3
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 Ki 6.61 6.61 245.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor IC50 = 0.15 nM 9.82 In vitro inhibition of [125I]- Bolton Hunter CCK-8 binding to Cholecystokinin ty... -
Cholecystokinin receptor type A IC50 = 2.8 nM 8.55 Inhibition of [3H]propionyl-CCK-8 binding to rat pancreas cholecystokinin-A (CCK... 9990454
Cholecystokinin receptor type A IC50 = 2.8 nM 8.55 Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor of rat panc... -
Cholecystokinin receptor type A IC50 = 25.5 nM 7.59 In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A rec... -
Gastrin/cholecystokinin type B receptor Ki = 245.47 nM 6.61 Cholecystokinin type B receptor binding assay performed on homogenized cerebral ... 1578483
Gastrin/cholecystokinin type B receptor IC50 = 259.0 nM 6.59 Inhibition of [3H]propionyl-CCK-8 binding to mouse cerebral cortex membrane chol... 9990454
Gastrin/cholecystokinin type B receptor IC50 = 259.0 nM 6.59 Inhibition of [125I]CCK-8 to Cholecystokinin type B receptor in the mouse cerebr... -

Literature References

PubMed DOI Target Context # Activities
9990454 10.1016/s0960-894x(98)00677-5 Cholecystokinin receptor type A 1
9990454 10.1016/s0960-894x(98)00677-5 Gastrin/cholecystokinin type B receptor 1
9990454 10.1016/s0960-894x(98)00677-5 Cholecystokinin receptor 1
- 10.1016/S0960-894X(01)80769-1 Cholecystokinin receptor type A 1
- 10.1016/S0960-894X(01)80769-1 Gastrin/cholecystokinin type B receptor 1
- 10.1016/S0960-894X(01)80769-1 Unchecked 1
- 10.1016/S0960-894X(00)80685-X Cholecystokinin receptor type A 1
- 10.1016/S0960-894X(00)80685-X Gastrin/cholecystokinin type B receptor 1
- 10.1016/S0960-894X(00)80685-X Unchecked 1
1578483 10.1021/jm00087a011 Gastrin/cholecystokinin type B receptor 1

Data from ChEMBL 36 via Core Engine