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Compound Detail

CHEMBL1269258

CE-326597
🧪 Phase II
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🧪 Phase II
CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1269258
Name CE-326597
Phase Phase II
Structure Type MOL
InChI Key UBNMGTSDHSQBEL-PMERELPUSA-N

Known Names

Ce-326,597 Ce-326597
4
Targets
48
Activities
3
Assay Types
24
PK Parameters
17
Publications
2
Known Names
1
Indications
1
Mechanisms

Molecular Properties

594.7
MW (Da)
6.53
ALogP
5
HBA
1
HBD
87.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C37H34N6O2
MW 594.72
Aromatic Rings 6
Heavy Atoms 45
NP-Likeness -1.07

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Cholecystokinin A receptor agonist AGONIST Cholecystokinin receptor type A ✓ ✓

Indications

Obesity

Activity Summary

IC50 29 meas. best 8.77
EC50 12 meas. best 9.28
Ki 7 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL1901
 EC50 9.28 8.07 0.5 7
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 8.77 7.3867 1.7 6
Cholecystokinin receptor type A
CHEMBL1901
 IC50 8.7 7.2375 2.0 20
Cholecystokinin receptor type A
CHEMBL2871
 IC50 7.91 7.515 12.2 2
Cholecystokinin receptor type A
CHEMBL1901
 Ki 7.61 6.83 24.6 4
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 7.61 7.1767 24.6 3
Cholecystokinin receptor
CHEMBL2096986
 IC50 7.6 7.6 25.0 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 EC50 7.23 6.4475 58.9 4
Cholecystokinin receptor type A
CHEMBL2871
 EC50 6.35 6.35 445.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1190.0 ng.hr.mL-1 Rattus norvegicus
AUC 42.5 ng.hr.mL-1 Rattus norvegicus
AUC 42.5 ng.hr.mL-1 Rattus norvegicus
AUC 1190.0 ng.hr.mL-1 Rattus norvegicus
CL 199.0 mL.min-1.kg-1 Homo sapiens
CL 47.0 mL.min-1.kg-1 Rattus norvegicus
CL 41.7 mL.min-1.kg-1 Rattus norvegicus
CL 199000.0 mL.min-1.g-1 Homo sapiens
CL 597000.0 mL.min-1.g-1 Homo sapiens
CL 41700.0 mL.min-1.g-1 Rattus norvegicus
CL 47000.0 mL.min-1.g-1 Rattus norvegicus
CL 30.0 mL.min-1.g-1 Rattus norvegicus
Cmax 24.55 nM Rattus norvegicus
Cmax 24.55 nM Rattus norvegicus
F 1.0 % Rattus norvegicus
F 9.0 % Rattus norvegicus
Fu 136.0 nM Rattus norvegicus
Fu 95.0 nM Rattus norvegicus
Fu 14.0 nM Rattus norvegicus
Fu 3.0 nM Rattus norvegicus
T1/2 1.37 hr Rattus norvegicus
T1/2 1.37 hr Rattus norvegicus
Tmax 1.33 ng/ml Rattus norvegicus
Tmax 1.33 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A EC50 = 0.5248 nM 9.28 Agonist activity at human CCK1R N2.61T mutant expressed in CHO cells assessed as... 26654202
Cholecystokinin receptor type A EC50 = 1.38 nM 8.86 Agonist activity at human CCK1R T3.28V, T3.29S mutant expressed in CHO cells ass... 26654202
Cholecystokinin receptor type A EC50 = 1.514 nM 8.82 Agonist activity at wild-type human CCK1R expressed in CHO cells assessed as int... 26654202
Gastrin/cholecystokinin type B receptor IC50 = 1.698 nM 8.77 Displacement of [125I-CCK] from human CCK2R H7.39L mutant expressed in CHO cells... 26654202
Cholecystokinin receptor type A EC50 = 1.8 nM 8.74 Agonist activity at wild-type human CCK1R expressed in CHO cells assessed as int... 26654202
Gastrin/cholecystokinin type B receptor IC50 = 1.995 nM 8.7 Displacement of [125I-BDZ-2] from human CCK2R H7.39L mutant expressed in CHO cel... 26654202
Cholecystokinin receptor type A IC50 = 1.995 nM 8.7 Displacement of [125I-CCK] from human CCK1R N2.61T mutant expressed in CHO cells... 26654202
Cholecystokinin receptor type A IC50 = 3.09 nM 8.51 Agonist activity at human CCK1R V3.36A mutant expressed in CHO cells assessed as... 26654202
Cholecystokinin receptor type A IC50 = 4.467 nM 8.35 Displacement of [125I-BDZ-1] from human CCK1R T3.28V, T3.29S mutant expressed in... 26654202
Cholecystokinin receptor type A IC50 = 12.2 nM 7.91 Displacement of [125I]CCK8 from rat CCK1 receptor expressed in CHO cells 20851601
Cholecystokinin receptor type A IC50 = 15.14 nM 7.82 Displacement of [125I-BDZ-1] from human CCK1R M3.32A mutant expressed in CHO cel... 26654202
Cholecystokinin receptor type A IC50 = 16.6 nM 7.78 Displacement of [125I-CCK] from human CCK1R V3.36A mutant expressed in CHO cells... 26654202
Cholecystokinin receptor type A IC50 = 22.39 nM 7.65 Displacement of [125I-CCK] from wild-type human CCK1R expressed in CHO cells aft... 26654202
Cholecystokinin receptor type A IC50 = 23.6 nM 7.63 Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells aft... 22424974
Cholecystokinin receptor type A Ki = 24.55 nM 7.61 Displacement of [125I-CCK] from wild-type human CCK1R at allosteric site express... 26654202
Gastrin/cholecystokinin type B receptor Ki = 24.55 nM 7.61 Displacement of [125I-BDZ-2] from wild-type human CCK2R at allosteric site expre... 26654202
Cholecystokinin receptor IC50 = 25.0 nM 7.6 Displacement of [125I]-BDZ-1 from rat CCK1R Ala-317,321,325 non dimerizing mutan... 26654202
Cholecystokinin receptor type A IC50 = 26.8 nM 7.57 Displacement of [125I-CCK] from wild-type human CCK1R expressed in CHO cells aft... 26654202
Cholecystokinin receptor type A IC50 = 31.7 nM 7.5 Displacement of [125I]CCK8 from human CCK1 receptor expressed in CHO cells 20851601
Cholecystokinin receptor type A IC50 = 37.15 nM 7.43 Displacement of [125I-CCK] from human CCK1R T3.28V, T3.29S mutant expressed in C... 26654202

Literature References

PubMed DOI Target Context # Activities
26654202 10.1021/acs.jmedchem.5b01110 Cholecystokinin receptor type A 33
26654202 10.1021/acs.jmedchem.5b01110 Gastrin/cholecystokinin type B receptor 22
20851601 10.1016/j.bmcl.2010.08.115 Rattus norvegicus 15
22424974 10.1016/j.bmcl.2012.02.049 ADMET 7
22424974 10.1016/j.bmcl.2012.02.049 Rattus norvegicus 6
20851601 10.1016/j.bmcl.2010.08.115 Cholecystokinin receptor type A 5
20851601 10.1016/j.bmcl.2010.08.115 Molecular identity unknown 4
22424974 10.1016/j.bmcl.2012.02.049 Cholecystokinin receptor type A 3
20851601 10.1016/j.bmcl.2010.08.115 No relevant target 2
22424974 10.1016/j.bmcl.2012.02.049 Mus musculus 2
22424974 10.1016/j.bmcl.2012.02.049 No relevant target 2
20851601 10.1016/j.bmcl.2010.08.115 Gastrin/cholecystokinin type B receptor 2
20851601 10.1016/j.bmcl.2010.08.115 Mus musculus 2
22424974 10.1016/j.bmcl.2012.02.049 Plasma 1
22424974 10.1016/j.bmcl.2012.02.049 Liver 1
20851601 10.1016/j.bmcl.2010.08.115 Liver microsomes 1
26654202 10.1021/acs.jmedchem.5b01110 Cholecystokinin receptor 1

Data from ChEMBL 36 via Core Engine