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Compound Detail

CHEMBL13577

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O=C(N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13577
Phase Preclinical
Structure Type MOL
InChI Key FORCEXNNBSDSEI-LGTXBLIGSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

566.6
MW (Da)
3.47
ALogP
5
HBA
4
HBD
140.8
PSA (Ų)
0.26
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 C32H30N4O6
MW 566.61
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.01

Activity Summary

IC50 7 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 8.92 8.92 1.2 1
Cholecystokinin receptor type A
CHEMBL2871
 IC50 8.77 8.7667 1.7 3
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 IC50 6.7 6.7 202.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 1.2 nM 8.92 Inhibition of CCK-8-stimulated amylase release from pancreatic acinar cells 11020292
Cholecystokinin receptor type A IC50 = 1.7 nM 8.77 Inhibition of [3H]propionyl-CCK-8 specific binding to rat pancreatic Cholecystok... 11755332
Cholecystokinin receptor type A IC50 = 1.7 nM 8.77 Displacement of [3H]propionylCCK8 from rat pancreatic CCK1 16302807
Cholecystokinin receptor type A IC50 = 1.73 nM 8.76 In vitro inhibition of [3H]propionyl-CCK-8 binding to rat pancreatic membranes a... 11020292
Gastrin/cholecystokinin type B receptor IC50 = 202.0 nM 6.7 In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membra... 11020292
Gastrin/cholecystokinin type B receptor IC50 = 202.0 nM 6.7 Inhibition of [3H]propionyl-CCK-8 specific binding to rat cerebral cortex membra... 11755332
Gastrin/cholecystokinin type B receptor IC50 = 202.0 nM 6.7 Displacement of [3H]propionylCCK8 from rat cerebral cortex CCK2 16302807

Literature References

PubMed DOI Target Context # Activities
11020292 10.1021/jm000959x Cholecystokinin receptor type A 1
11020292 10.1021/jm000959x Gastrin/cholecystokinin type B receptor 1
11020292 10.1021/jm000959x Rattus norvegicus 1
11755332 10.1016/s0960-894x(01)00630-8 Cholecystokinin receptor type A 1
11755332 10.1016/s0960-894x(01)00630-8 Gastrin/cholecystokinin type B receptor 1
16302807 10.1021/jm050689o Cholecystokinin receptor type A 1
16302807 10.1021/jm050689o Gastrin/cholecystokinin type B receptor 1

Data from ChEMBL 36 via Core Engine