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

CHEMBL319438

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(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319438
Phase Preclinical
Structure Type BOTH
InChI Key XFWHGYUORWRMIN-BBACVFHCSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

782.9
MW (Da)
2.51
ALogP
7
HBA
8
HBD
244.9
PSA (Ų)
0.06
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H50N8O8
MW 782.90
Aromatic Rings 4
Heavy Atoms 57
NP-Likeness -0.32

Activity Summary

IC50 4 meas. best 8.32
EC50 3 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 8.8 8.8 1.6 1
Cholecystokinin receptor type A
CHEMBL1901
 EC50 8.4 8.4 4.0 1
Cholecystokinin receptor type A
CHEMBL3501
 IC50 8.32 8.32 4.8 1
Cholecystokinin receptor type A
CHEMBL1901
 IC50 7.7 7.7 19.9 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 EC50 6.3 6.3 501.2 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 5.3 5.245 5011.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 1.585 nM 8.8 In vitro concentration required to induce contraction of isolated GPGB 7650691
Cholecystokinin receptor type A EC50 = 3.981 nM 8.4 Compound was evaluated for the [Ca2+] mobilization innstably transfected CHO-K1 ... 7650691
Cholecystokinin receptor type A IC50 = 4.8 nM 8.32 Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A recept... 8295219
Cholecystokinin receptor type A IC50 = 19.95 nM 7.7 In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type ... 7650691
Gastrin/cholecystokinin type B receptor EC50 = 501.19 nM 6.3 Compound was evaluated for the [Ca2+] mobilization in stably transfected CHO-K1 ... 7650691
Gastrin/cholecystokinin type B receptor IC50 = 5011.87 nM 5.3 In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type ... 7650691
Gastrin/cholecystokinin type B receptor IC50 = 6400.0 nM 5.19 Concentration required to inhibit 50% of specific binding to Cholecystokinin typ... 8295219

Literature References

PubMed DOI Target Context # Activities
7650691 10.1021/jm00017a022 Cholecystokinin receptor type A 4
8295219 10.1021/jm00028a015 Cholecystokinin receptor 3
7650691 10.1021/jm00017a022 Gastrin/cholecystokinin type B receptor 3
7650691 10.1021/jm00017a022 Rattus norvegicus 2
8295219 10.1021/jm00028a015 Cholecystokinin receptor type A 1
8295219 10.1021/jm00028a015 Gastrin/cholecystokinin type B receptor 1
7650691 10.1021/jm00017a022 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine