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Compound Detail

CHEMBL333477

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

Basic Information

ChEMBL ID CHEMBL333477
Phase Preclinical
Structure Type BOTH
InChI Key YJPQVTKXGCBSPW-DZUOILHNSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

692.8
MW (Da)
2.79
ALogP
7
HBA
6
HBD
213.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H48N6O8
MW 692.81
Aromatic Rings 3
Heavy Atoms 50
NP-Likeness -0.09

Activity Summary

Ki 5 meas. best 9.1
EC50 2 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 9.1 9.1 0.8 2
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 EC50 8.82 8.82 1.5 2
Cholecystokinin receptor type A
CHEMBL3501
 Ki 8.59 8.59 2.6 1
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 Ki 8.59 7.825 2.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor Ki = 0.8 nM 9.1 Inhibition of [3H]pCCK-8 binding to Guinea pig cortex membrane Cholecystokinin t... 9057851
Gastrin/cholecystokinin type B receptor Ki = 0.8 nM 9.1 Binding affinity against cholecystokinin type B receptor on guinea pig cortex. 11020275
Gastrin/cholecystokinin type B receptor EC50 = 1.5 nM 8.82 Effective concentration for the stimulation of Inositol Phosphate accumulation i... 9057851
Gastrin/cholecystokinin type B receptor EC50 = 1.5 nM 8.82 Affinity against Cholecystokinin type B receptor expressed in CHO cells on rat b... 11020275
Cholecystokinin receptor type A Ki = 2.6 nM 8.59 Ability to displace 1 nM [3H]pCCK-8 from Cholecystokinin type A receptor in guin... 14698161
Gastrin/cholecystokinin type B receptor Ki = 2.6 nM 8.59 Compound was tested for binding affinity against Cholecystokinin type B receptor... 11020275
Gastrin/cholecystokinin type B receptor Ki = 87.0 nM 7.06 Affinity to inhibit [3H]pCCK-8 specific binding on rat brain Cholecystokinin typ... 9057851

Literature References

PubMed DOI Target Context # Activities
9057851 10.1021/jm9603072 Gastrin/cholecystokinin type B receptor 3
11020275 10.1021/jm0000416 Gastrin/cholecystokinin type B receptor 3
9057851 10.1021/jm9603072 Cholecystokinin receptor type A 1
14698161 10.1016/j.bmcl.2003.11.001 Cholecystokinin receptor type A 1
14698161 10.1016/j.bmcl.2003.11.001 Gastrin/cholecystokinin type B receptor 1
11020275 10.1021/jm0000416 Cholecystokinin receptor type A 1

Data from ChEMBL 36 via Core Engine