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Compound Detail

CHEMBL263969

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C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL263969
Phase Preclinical
Structure Type MOL
InChI Key FVQSSYMRZKLFDR-NJHUKAMJSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

614.7
MW (Da)
4.86
ALogP
5
HBA
5
HBD
149.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H42N4O6
MW 614.74
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.14

Activity Summary

IC50 8 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 IC50 8.77 8.07 1.7 4
Cholecystokinin receptor type A
CHEMBL2871
 IC50 5.51 5.435 3100.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor IC50 = 1.7 nM 8.77 Evaluated for inhibition of cholecystokinin type B receptor by displacing [125I]... 1635058
Gastrin/cholecystokinin type B receptor IC50 = 1.7 nM 8.77 Inhibition of [3H]propionyl-CCK-8 binding to mouse cerebral cortex membrane chol... 9990454
Gastrin/cholecystokinin type B receptor IC50 = 43.0 nM 7.37 Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 t... 9438020
Gastrin/cholecystokinin type B receptor IC50 = 43.0 nM 7.37 Inhibition of [125I]CCK-8 to Cholecystokinin type B receptor in the mouse cerebr... -
Cholecystokinin receptor type A IC50 = 3100.0 nM 5.51 Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 t... 9438020
Cholecystokinin receptor type A IC50 = 3100.0 nM 5.51 Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor of rat panc... -
Cholecystokinin receptor type A IC50 = 4300.0 nM 5.37 Inhibition of [3H]propionyl-CCK-8 binding to rat pancreas cholecystokinin-A (CCK... 9990454
Cholecystokinin receptor type A IC50 = 4500.0 nM 5.35 Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]... 1635058

Literature References

PubMed DOI Target Context # Activities
9438020 10.1021/jm970065l Gastrin/cholecystokinin type B receptor 1
9438020 10.1021/jm970065l Cholecystokinin receptor type A 1
9438020 10.1021/jm970065l Unchecked 1
1635058 10.1021/jm00092a007 Gastrin/cholecystokinin type B receptor 1
1635058 10.1021/jm00092a007 Cholecystokinin receptor type A 1
1635058 10.1021/jm00092a007 No relevant target 1
1635058 10.1021/jm00092a007 Unchecked 1
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(00)80685-X Gastrin/cholecystokinin type B receptor 1
- 10.1016/S0960-894X(00)80685-X Cholecystokinin receptor type A 1
- 10.1016/S0960-894X(00)80685-X Unchecked 1

Data from ChEMBL 36 via Core Engine