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

CHEMBL62205

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)NCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62205
Phase Preclinical
Structure Type MOL
InChI Key RGFJPHVCLXSEHE-GYSLRPEDSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

499.7
MW (Da)
5.38
ALogP
3
HBA
3
HBD
83.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37N3O3
MW 499.66
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.15

Activity Summary

IC50 10 meas. best 7.5
Ki 2 meas. best 7.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 Ki 7.67 7.095 21.4 2
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 IC50 7.5 7.428 32.0 5
Cholecystokinin receptor type A
CHEMBL2871
 IC50 6.42 6.282 377.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor Ki = 21.38 nM 7.67 Cholecystokinin type B receptor binding assay performed on homogenized cerebral ... 1578483
Gastrin/cholecystokinin type B receptor IC50 = 32.0 nM 7.5 Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 t... 9438020
Gastrin/cholecystokinin type B receptor IC50 = 32.0 nM 7.5 Binding affinity towards Cholecystokinin type B receptor in mouse cortex membran... 10866391
Gastrin/cholecystokinin type B receptor IC50 = 32.0 nM 7.5 Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-B receptor i... -
Gastrin/cholecystokinin type B receptor IC50 = 48.0 nM 7.32 Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 t... 9438020
Gastrin/cholecystokinin type B receptor IC50 = 48.0 nM 7.32 In vitro inhibition of [125I]- Bolton Hunter CCK-8 binding to Cholecystokinin ty... -
Gastrin/cholecystokinin type B receptor Ki = 302.0 nM 6.52 Cholecystokinin type B receptor binding assay performed on homogenized cerebral ... 1578483
Cholecystokinin receptor type A IC50 = 380.0 nM 6.42 Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 t... 9438020
Cholecystokinin receptor type A IC50 = 377.0 nM 6.42 In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A rec... -
Cholecystokinin receptor type A IC50 = 650.0 nM 6.19 Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 t... 9438020
Cholecystokinin receptor type A IC50 = 650.0 nM 6.19 Compound was evaluated for the binding affinity towards rat pancreatic Cholecyst... 10866391
Cholecystokinin receptor type A IC50 = 650.0 nM 6.19 Inhibition of binding of [125I]- Bolton-Hunter labeled CCK-8 to CCK-A receptor i... -

Literature References

PubMed DOI Target Context # Activities
9438020 10.1021/jm970065l Gastrin/cholecystokinin type B receptor 2
9438020 10.1021/jm970065l Cholecystokinin receptor type A 2
9438020 10.1021/jm970065l Unchecked 2
1578483 10.1021/jm00087a011 Gastrin/cholecystokinin type B receptor 2
10866391 10.1016/s0960-894x(00)00198-0 Cholecystokinin receptor type A 1
10866391 10.1016/s0960-894x(00)00198-0 Gastrin/cholecystokinin type B receptor 1
10866391 10.1016/s0960-894x(00)00198-0 Rattus norvegicus 1
10866391 10.1016/s0960-894x(00)00198-0 Jurkat 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(97)00356-9 Cholecystokinin receptor type A 1
- 10.1016/S0960-894X(97)00356-9 Gastrin/cholecystokinin type B receptor 1
- 10.1016/S0960-894X(97)00356-9 Unchecked 1

Data from ChEMBL 36 via Core Engine