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Compound Detail

CHEMBL1269257

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CC(C)N(C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1269257
Phase Preclinical
Structure Type MOL
InChI Key CABBMMXFOOZVMS-PMERELPUSA-N
3
Targets
13
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

605.6
MW (Da)
5.03
ALogP
5
HBA
3
HBD
139.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C34H31N5O6
MW 605.65
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.20

Activity Summary

EC50 7 meas. best 11.0
IC50 6 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL1901
 EC50 11.0 9.452 0.0 5
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 8.57 8.41 2.7 2
Cholecystokinin receptor type A
CHEMBL2871
 IC50 7.28 7.28 52.6 1
Cholecystokinin receptor type A
CHEMBL2871
 EC50 7.2 7.2 63.8 1
Cholecystokinin receptor type A
CHEMBL1901
 IC50 6.98 6.9167 105.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A EC50 = 0.01 nM 11.0 Activity at CCK1R (unknown origin) expressed in CHO cells assessed as CCK EC50 m... 25862198
Cholecystokinin receptor type A EC50 = 0.013 nM 10.89 Activity at CCK1R (unknown origin) expressed in CHO cells assessed as CCK EC50 m... 25862198
Cholecystokinin receptor type A EC50 = 0.19 nM 9.72 Activity at CCK1R (unknown origin) expressed in CHO cells assessed as CCK EC50 m... 25862198
Cholecystokinin receptor type A EC50 = 0.8 nM 9.1 Activity at CCK1R (unknown origin) expressed in CHO cells assessed as stimulatio... 25862198
Gastrin/cholecystokinin type B receptor IC50 = 2.7 nM 8.57 Displacement of [125I]BDZ2 from CCK2R (unknown origin) expressed in CHO cells 25862198
Gastrin/cholecystokinin type B receptor IC50 = 5.6 nM 8.25 Displacement of [125I]CCK from CCK2R (unknown origin) expressed in CHO cells 25862198
Cholecystokinin receptor type A IC50 = 52.6 nM 7.28 Displacement of [125I]CCK8 from rat CCK1 receptor expressed in CHO cells 20851601
Cholecystokinin receptor type A EC50 = 63.8 nM 7.2 Agonist activity at rat CCK1 receptor expressed in CHO cells assessed as inducti... 20851601
Cholecystokinin receptor type A IC50 = 105.0 nM 6.98 Displacement of [125I]CCK from CCK1R (unknown origin) expressed in CHO cells 25862198
Cholecystokinin receptor type A IC50 = 128.0 nM 6.89 Displacement of [125I]BDZ1 from CCK1R (unknown origin) expressed in CHO cells 25862198
Cholecystokinin receptor type A IC50 = 131.0 nM 6.88 Displacement of [125I]CCK8 from human CCK1 receptor expressed in CHO cells 20851601
Cholecystokinin receptor type A EC50 = 283.0 nM 6.55 Agonist activity at human CCK1 receptor expressed in CHO cells assessed as induc... 20851601

Literature References

PubMed DOI Target Context # Activities
25862198 10.1016/j.bmcl.2015.03.051 Cholecystokinin receptor type A 11
20851601 10.1016/j.bmcl.2010.08.115 Cholecystokinin receptor type A 5
25862198 10.1016/j.bmcl.2015.03.051 Gastrin/cholecystokinin type B receptor 3
20851601 10.1016/j.bmcl.2010.08.115 No relevant target 2
20851601 10.1016/j.bmcl.2010.08.115 Mus musculus 2
20851601 10.1016/j.bmcl.2010.08.115 Rattus norvegicus 2
20851601 10.1016/j.bmcl.2010.08.115 Liver microsomes 1

Data from ChEMBL 36 via Core Engine