Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2062144

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
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 CHEMBL2062144
Phase Preclinical
Structure Type MOL
InChI Key FVQSSYMRZKLFDR-ZTHIAPAOSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
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 6 meas. best 8.77
Ki 1 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 IC50 8.77 7.8133 1.7 3
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 Ki 7.21 7.21 61.7 1
Cholecystokinin receptor type A
CHEMBL2871
 IC50 5.51 5.21 3100.0 3

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 The concentration (nM) producing half-maximal inhibition of specific binding of ... -
Gastrin/cholecystokinin type B receptor IC50 = 34.0 nM 7.47 In vitro inhibition of [125I]- Bolton Hunter CCK-8 binding to Cholecystokinin ty... -
Gastrin/cholecystokinin type B receptor Ki = 61.66 nM 7.21 Cholecystokinin type B receptor binding assay performed on homogenized cerebral ... 1578483
Gastrin/cholecystokinin type B receptor IC50 = 63.0 nM 7.2 Inhibition of [125I]CCK-8 to Cholecystokinin type B receptor in the mouse cerebr... -
Cholecystokinin receptor type A IC50 = 3100.0 nM 5.51 In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A rec... -
Cholecystokinin receptor type A IC50 = 4300.0 nM 5.37 The concentration (nM) producing half-maximal inhibition of specific binding of ... -
Cholecystokinin receptor type A IC50 = 18000.0 nM 4.75 Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor of rat panc... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80652-6 Gastrin/cholecystokinin type B receptor 1
- 10.1016/S0960-894X(00)80652-6 Cholecystokinin receptor type A 1
- 10.1016/S0960-894X(00)80652-6 Cholecystokinin receptor 1
- 10.1016/S0960-894X(00)80652-6 No relevant target 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 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
1578483 10.1021/jm00087a011 Gastrin/cholecystokinin type B receptor 1

Data from ChEMBL 36 via Core Engine