Compound Detail
CHEMBL2017833
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O=C1[C@@H](Cc2n[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2017833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKGBTCUFUULILA-TXDWVUBVSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
621.8
MW (Da)
6.11
ALogP
6
HBA
1
HBD
100.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.89
IC50 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL1901 | EC50 | 7.89 | 7.89 | 12.9 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 846000.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | EC50 | = | 12.9 | nM | 7.89 | Agonist activity at human CCK1 receptor assessed as increase in CCK8-induced cal... | 22424974 |
| Cholecystokinin receptor type A | IC50 | = | 36.0 | nM | 7.44 | Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells aft... | 22424974 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22424974 | 10.1016/j.bmcl.2012.02.049 | Cholecystokinin receptor type A | 3 |
| 22424974 | 10.1016/j.bmcl.2012.02.049 | ADMET | 2 |
| 22424974 | 10.1016/j.bmcl.2012.02.049 | No relevant target | 1 |
| 22424974 | 10.1016/j.bmcl.2012.02.049 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine