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Compound Detail

CHEMBL70380

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Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70380
Phase Preclinical
Structure Type MOL
InChI Key KDFQABSFVYLGPM-JOCHJYFZSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.96
ALogP
3
HBA
2
HBD
73.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H22N4O2
MW 398.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.75

Activity Summary

IC50 12 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
 IC50 8.52 8.4725 3.0 4
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 6.89 6.78 130.0 5
Gastrin/cholecystokinin type B receptor
CHEMBL2854
 IC50 6.82 6.82 150.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.0 5.0 10000.0 1
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A IC50 = 3.0 nM 8.52 The compound was tested for its activity to inhibit the binding of [125I]CCK-8 t... -
Cholecystokinin receptor type A IC50 = 3.0 nM 8.52 Half maximal inhibition of specific binding of [125I]-Bolton-Hunter CCK-8 to Cho... 11000005
Cholecystokinin receptor type A IC50 = 3.0 nM 8.52 Displacement of [125 I] CCK-8 from Cholecystokinin type A receptor of rat pancre... 2909725
Cholecystokinin receptor type A IC50 = 4.7 nM 8.33 Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat p... 8277510
Gastrin/cholecystokinin type B receptor IC50 = 130.0 nM 6.89 Displacement of 125 I-gastrin from gastrin receptor of guinea pig gastric glands 2909725
Gastrin/cholecystokinin type B receptor IC50 = 150.0 nM 6.82 The compound was tested for its activity to inhibit the binding of [125I]CCK-8 t... -
Gastrin/cholecystokinin type B receptor IC50 = 150.0 nM 6.82 Half maximal inhibition of specific binding of [125I]Bolton-Hunter CCK-8 to Chol... 11000005
Gastrin/cholecystokinin type B receptor IC50 = 151.0 nM 6.82 Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig... 2909725
Gastrin/cholecystokinin type B receptor IC50 = 151.0 nM 6.82 Half maximal inhibition of binding of [125I]CCK-8 to Cholecystokinin type B rece... 9397166
Gastrin/cholecystokinin type B receptor IC50 = 280.0 nM 6.55 Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor 8277510
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of Iks current in isolated guinea pig myocytes during a 1s voltage cl... 9397166
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 10000.0 nM 5.0 Inhibition of Ikr current in isolated guinea pig myocytes during a 0.5 s voltage... 9397166

Literature References

PubMed DOI Target Context # Activities
2909725 10.1021/jm00121a004 Gastrin/cholecystokinin type B receptor 2
- 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
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
2909725 10.1021/jm00121a004 Cholecystokinin receptor type A 1
9397166 10.1021/jm970517u Unchecked 1
9397166 10.1021/jm970517u Voltage-gated inwardly rectifying potassium channel KCNH2 1
9397166 10.1021/jm970517u Gastrin/cholecystokinin type B receptor 1
10841799 10.1021/jm990968+ Mus musculus 1
8277510 10.1021/jm00078a018 Gastrin/cholecystokinin type B receptor 1
8277510 10.1021/jm00078a018 Cholecystokinin receptor type A 1
8277510 10.1021/jm00078a018 Unchecked 1

Data from ChEMBL 36 via Core Engine