Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL51569

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1nnc2n1-c1ccccc1C(c1ccccc1F)=N[C@@H]2Cc1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL51569
Phase Preclinical
Structure Type MOL
InChI Key VKMJGKFQKLVODR-HSZRJFAPSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
5.33
ALogP
4
HBA
1
HBD
58.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H20FN5
MW 421.48
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.59

Activity Summary

IC50 7 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
 IC50 6.52 6.52 300.0 1
GABA-A receptor; anion channel
CHEMBL2093872
 IC50 6.1 6.1 800.0 1
Cholecystokinin receptor
CHEMBL2096986
 IC50 5.92 5.92 1200.0 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 4.92 4.92 12000.0 2
Cholecystokinin receptor type A
CHEMBL3501
 IC50 4.41 4.41 39000.0 1
Unchecked
CHEMBL612545
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A IC50 = 300.0 nM 6.52 Displacement of [125I]CCK from Cholecystokinin receptor of rat pancreas 3336017
GABA-A receptor; anion channel IC50 = 800.0 nM 6.1 Displacement of [3H]flunitrazepam from GABA-A benzodiazepine receptor of guinea ... 2885419
Cholecystokinin receptor IC50 = 1200.0 nM 5.92 Half-maximal inhibition of [125I]-CCK-33 binding to rat pancreas cholecystokinin... 2885419
Gastrin/cholecystokinin type B receptor IC50 = 12000.0 nM 4.92 Displacement of [125I]gastrin from guinea pig gastric glands 3336017
Gastrin/cholecystokinin type B receptor IC50 = 12000.0 nM 4.92 Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands 2885419
Unchecked IC50 = 39000.0 nM 4.41 Displacement of [125I]CCK from Cholecystokinin receptor of guinea pig brain 3336017
Cholecystokinin receptor type A IC50 = 39000.0 nM 4.41 Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) chol... 2885419

Literature References

PubMed DOI Target Context # Activities
3336017 10.1021/jm00396a028 Mus musculus 2
3336017 10.1021/jm00396a028 Cholecystokinin receptor type A 1
3336017 10.1021/jm00396a028 Unchecked 1
3336017 10.1021/jm00396a028 Gastrin/cholecystokinin type B receptor 1
2885419 10.1021/jm00390a019 Cholecystokinin receptor 1
2885419 10.1021/jm00390a019 Cholecystokinin receptor type A 1
2885419 10.1021/jm00390a019 Gastrin/cholecystokinin type B receptor 1
2885419 10.1021/jm00390a019 GABA-A receptor; anion channel 1
2885419 10.1021/jm00390a019 Unchecked 1
2885419 10.1021/jm00390a019 Mus musculus 1

Data from ChEMBL 36 via Core Engine