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Compound Detail

CHEMBL99939

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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)N(CCc1ccc(Cl)cc1)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99939
Phase Preclinical
Structure Type MOL
InChI Key LZZPPPZINPSHEI-VQCFNYAOSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

592.1
MW (Da)
5.83
ALogP
4
HBA
3
HBD
111.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H38ClN3O5
MW 592.14
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.29

Activity Summary

Ki 10 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 8.21 8.2 6.1 2
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 Ki 7.87 7.77 13.6 2
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 Ki 7.74 7.71 18.3 2
Cholecystokinin receptor type A
CHEMBL3501
 Ki 5.97 5.96 1060.0 2
Cholecystokinin receptor type A
CHEMBL2871
 Ki 5.91 5.89 1232.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor Ki = 6.1 nM 8.21 Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B r... 8411002
Gastrin/cholecystokinin type B receptor Ki = 6.5 nM 8.19 Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B r... 8411002
Gastrin/cholecystokinin type B receptor Ki = 13.6 nM 7.87 Tested for binding affinity towards cholecystokinin type B receptor in mouse bra... 8411002
Gastrin/cholecystokinin type B receptor Ki = 18.3 nM 7.74 Tested for binding affinity towards CCK-B in rat cortex by displacement of [3H]p... 8411002
Gastrin/cholecystokinin type B receptor Ki = 20.9 nM 7.68 Tested for binding affinity towards cholecystokinin type B receptor in rat corte... 8411002
Gastrin/cholecystokinin type B receptor Ki = 21.3 nM 7.67 Tested for binding affinity towards CCK-B in mouse brain by displacement of [3H]... 8411002
Cholecystokinin receptor type A Ki = 1060.0 nM 5.97 Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A ... 8411002
Cholecystokinin receptor type A Ki = 1129.0 nM 5.95 Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A ... 8411002
Cholecystokinin receptor type A Ki = 1232.0 nM 5.91 Tested for binding affinity towards cholecystokinin type A receptor in rat pancr... 8411002
Cholecystokinin receptor type A Ki = 1359.0 nM 5.87 Tested for binding affinity towards cholecystokinin type A receptor in rat pancr... 8411002

Literature References

PubMed DOI Target Context # Activities
8411002 10.1021/jm00072a005 Gastrin/cholecystokinin type B receptor 6
8411002 10.1021/jm00072a005 Cholecystokinin receptor type A 4

Data from ChEMBL 36 via Core Engine