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

CHEMBL317999

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
CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317999
Phase Preclinical
Structure Type MOL
InChI Key NCCODGOBVZOLFU-KUUIDPPJSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

557.7
MW (Da)
5.18
ALogP
4
HBA
3
HBD
111.7
PSA (Ų)
0.32
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 -0.14

Activity Summary

Ki 5 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 7.85 7.85 14.0 1
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 Ki 7.4 7.4 40.0 1
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 Ki 7.14 7.14 72.5 1
Cholecystokinin receptor type A
CHEMBL2871
 Ki 6.28 6.28 531.0 1
Cholecystokinin receptor type A
CHEMBL3501
 Ki 5.82 5.82 1518.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor Ki = 14.0 nM 7.85 Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B r... 8411002
Gastrin/cholecystokinin type B receptor Ki = 40.0 nM 7.4 Tested for binding affinity towards cholecystokinin type B receptor in rat corte... 8411002
Gastrin/cholecystokinin type B receptor Ki = 72.5 nM 7.14 Tested for binding affinity towards cholecystokinin type B receptor in mouse bra... 8411002
Cholecystokinin receptor type A Ki = 531.0 nM 6.28 Tested for binding affinity towards cholecystokinin type A receptor in rat pancr... 8411002
Cholecystokinin receptor type A Ki = 1518.0 nM 5.82 Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A ... 8411002

Literature References

PubMed DOI Target Context # Activities
8411002 10.1021/jm00072a005 Gastrin/cholecystokinin type B receptor 3
8411002 10.1021/jm00072a005 Cholecystokinin receptor type A 2

Data from ChEMBL 36 via Core Engine