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Compound Detail

CHEMBL169767

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Cn1c(C(=O)Nc2cc3c4ccccc4nc-3c[nH]2)cc2ccccc21

Basic Information

ChEMBL ID CHEMBL169767
Phase Preclinical
Structure Type MOL
InChI Key NPCSZXQVECDWLA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
4.41
ALogP
3
HBA
2
HBD
62.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16N4O
MW 340.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
IC50 6.15 6.15 710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A IC50 = 710.0 nM 6.15 Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokini... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80682-4 Gastrin/cholecystokinin type B receptor 2
- 10.1016/S0960-894X(00)80682-4 Cholecystokinin receptor type A 1

Data from ChEMBL 36 via Core Engine