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Compound Detail

CHEMBL291033

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CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL291033
Phase Preclinical
Structure Type MOL
InChI Key RGFJPHVCLXSEHE-QYEPPTMMSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

499.7
MW (Da)
5.38
ALogP
3
HBA
3
HBD
83.2
PSA (Ų)
0.39
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 C31H37N3O3
MW 499.66
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.15

Activity Summary

IC50 6 meas. best 7.5
Ki 2 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
 IC50 7.5 6.78 32.0 3
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 IC50 7.32 6.9433 48.0 3
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 7.06 7.06 87.0 1
Cholecystokinin receptor type A
CHEMBL3501
 Ki 5.72 5.72 1889.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A IC50 = 32.0 nM 7.5 Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat ... 1573640
Gastrin/cholecystokinin type B receptor IC50 = 48.0 nM 7.32 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452
Gastrin/cholecystokinin type B receptor IC50 = 48.0 nM 7.32 Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mous... 1671419
Gastrin/cholecystokinin type B receptor Ki = 87.0 nM 7.06 Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B r... 8411002
Cholecystokinin receptor type A IC50 = 377.0 nM 6.42 Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin ty... 7684452
Cholecystokinin receptor type A IC50 = 380.0 nM 6.42 Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat ... 1671419
Gastrin/cholecystokinin type B receptor IC50 = 640.0 nM 6.19 Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mous... 1573640
Cholecystokinin receptor type A Ki = 1889.0 nM 5.72 Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A ... 8411002

Literature References

PubMed DOI Target Context # Activities
7684452 10.1021/jm00057a005 Cholecystokinin receptor type A 1
7684452 10.1021/jm00057a005 Gastrin/cholecystokinin type B receptor 1
7684452 10.1021/jm00057a005 Unchecked 1
1573640 10.1021/jm00086a017 Cholecystokinin receptor type A 1
1573640 10.1021/jm00086a017 Gastrin/cholecystokinin type B receptor 1
1573640 10.1021/jm00086a017 Unchecked 1
1671419 10.1021/jm00105a062 Gastrin/cholecystokinin type B receptor 1
1671419 10.1021/jm00105a062 Cholecystokinin receptor type A 1
1671419 10.1021/jm00105a062 Unchecked 1
8411002 10.1021/jm00072a005 Gastrin/cholecystokinin type B receptor 1
8411002 10.1021/jm00072a005 Cholecystokinin receptor type A 1

Data from ChEMBL 36 via Core Engine