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Compound Detail

CHEMBL138534

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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 CHEMBL138534
Phase Preclinical
Structure Type MOL
InChI Key PGOLWKTUHWHYJS-SFMDGOMNSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
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 8 meas. best 9.82
Ki 1 meas. best 9.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 Ki 9.83 9.83 0.1 1
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 IC50 9.82 9.82 0.1 4
Cholecystokinin receptor type A
CHEMBL2871
 IC50 7.59 7.5725 25.5 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor Ki = 0.1479 nM 9.83 Cholecystokinin type B receptor binding assay performed on homogenized cerebral ... 1578483
Gastrin/cholecystokinin type B receptor IC50 = 0.15 nM 9.82 Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 t... 9438020
Gastrin/cholecystokinin type B receptor IC50 = 0.15 nM 9.82 Half maximal inhibition of specific binding of [125I]Bolton-Hunter CCK-8 to Chol... 11000005
Gastrin/cholecystokinin type B receptor IC50 = 0.15 nM 9.82 Compound measured for half-maximal inhibition of specific binding of [125I]bolto... -
Gastrin/cholecystokinin type B receptor IC50 = 0.15 nM 9.82 Inhibition of [125I]CCK-8 to Cholecystokinin type B receptor in the mouse cerebr... -
Cholecystokinin receptor type A IC50 = 25.5 nM 7.59 Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 t... 9438020
Cholecystokinin receptor type A IC50 = 25.5 nM 7.59 Half maximal inhibition of specific binding of [125I]-Bolton-Hunter CCK-8 to Cho... 11000005
Cholecystokinin receptor type A IC50 = 25.5 nM 7.59 Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor of rat panc... -
Cholecystokinin receptor type A IC50 = 30.0 nM 7.52 Compound measured for half-maximal inhibition of specific binding of [125I]-Bolt... -

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
11000005 10.1021/jm000937a Cholecystokinin receptor type A 1
11000005 10.1021/jm000937a Gastrin/cholecystokinin type B receptor 1
11000005 10.1021/jm000937a Cholecystokinin receptor 1
- 10.1016/S0960-894X(00)80273-5 Gastrin/cholecystokinin type B receptor 1
- 10.1016/S0960-894X(00)80273-5 Cholecystokinin receptor type A 1
- 10.1016/S0960-894X(00)80273-5 Cholecystokinin receptor 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