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Compound Detail

CHEMBL419764

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CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419764
Phase Preclinical
Structure Type MOL
InChI Key NFHRQQKPEBFUJK-QHCPKHFHSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.74
ALogP
3
HBA
2
HBD
77.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N4O2
MW 408.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.32

Activity Summary

IC50 8 meas. best 8.08
Ki 2 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
 Ki 9.52 9.52 0.3 1
Cholecystokinin receptor type A
CHEMBL2871
 IC50 8.08 8.08 8.3 3
Rattus norvegicus
CHEMBL376
 IC50 7.59 7.59 25.4 1
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 Ki 6.47 6.47 342.0 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 5.85 5.64 1400.0 2
Cholecystokinin receptor
CHEMBL2095185
 IC50 5.43 5.43 3700.0 1
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A Ki = 0.3 nM 9.52 Inhibition of [3H]pCCK-8 specific binding to Cholecystokinin type A receptor of ... 9341915
Cholecystokinin receptor type A IC50 = 8.3 nM 8.08 Half maximal inhibition of specific binding of [125I]-Bolton-Hunter CCK-8 to Cho... 11000005
Cholecystokinin receptor type A IC50 = 8.3 nM 8.08 The compound was tested for its activity to inhibit the binding of [125I]CCK-8 t... -
Cholecystokinin receptor type A IC50 = 8.3 nM 8.08 Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from ... 2848124
Rattus norvegicus IC50 = 25.4 nM 7.59 Compound was tested for inhibition of amylase release stimulated by CCK-8 (0.5 u... 9341915
Gastrin/cholecystokinin type B receptor Ki = 342.0 nM 6.47 Inhibition of [3H]- pCCK-8 binding to Cholecystokinin type B receptor of rat cer... 9341915
Gastrin/cholecystokinin type B receptor IC50 = 1400.0 nM 5.85 Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands 2848124
Gastrin/cholecystokinin type B receptor IC50 = 3700.0 nM 5.43 Half maximal inhibition of specific binding of [125I]Bolton-Hunter CCK-8 to Chol... 11000005
Gastrin/cholecystokinin type B receptor IC50 = 3700.0 nM 5.43 The compound was tested for its activity to inhibit the binding of [125I]CCK-8 t... -
Cholecystokinin receptor IC50 = 3700.0 nM 5.43 Half-maximal inhibition of [125I]-CCK-8(+) binding to cholecystokinin receptor f... 2848124

Literature References

PubMed DOI Target Context # Activities
11000005 10.1021/jm000937a Cholecystokinin receptor type A 1
11000005 10.1021/jm000937a Gastrin/cholecystokinin type B receptor 1
11000005 10.1021/jm000937a Cholecystokinin receptor 1
- 10.1016/S0960-894X(00)80684-8 Gastrin/cholecystokinin type B receptor 1
- 10.1016/S0960-894X(00)80684-8 Cholecystokinin receptor type A 1
9341915 10.1021/jm9703247 Cholecystokinin receptor type A 1
9341915 10.1021/jm9703247 Gastrin/cholecystokinin type B receptor 1
9341915 10.1021/jm9703247 Rattus norvegicus 1
9341915 10.1021/jm9703247 Cholecystokinin receptor 1
2848124 10.1021/jm00120a002 Cholecystokinin receptor type A 1
2848124 10.1021/jm00120a002 Cholecystokinin receptor 1
2848124 10.1021/jm00120a002 Gastrin/cholecystokinin type B receptor 1
2848124 10.1021/jm00120a002 Mus musculus 1

Data from ChEMBL 36 via Core Engine