Compound Detail
CHEMBL115121
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
Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL115121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCXFHPUBGMMWJQ-PMERELPUSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
5.52
ALogP
4
HBA
2
HBD
90.9
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | IC50 | 9.96 | 9.96 | 0.1 | 2 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 6.84 | 6.84 | 146.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 0.11 | nM | 9.96 | Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Chol... | 9022799 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 0.11 | nM | 9.96 | Ability to displace [125I]CCK-8 from gastrin/Cholecystokinin type B receptor fro... | - |
| Cholecystokinin receptor type A | IC50 | = | 146.0 | nM | 6.84 | Inhibitory concentration against radioligand [3 H]L-364,718 binding to gastrin/C... | 9022799 |
| Cholecystokinin receptor type A | IC50 | = | 146.0 | nM | 6.84 | Compound was evaluated for its ability to displace [3H]L-364718 from Cholecystok... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9022799 | 10.1021/jm960669+ | Canis familiaris | 4 |
| - | 10.1016/0960-894X(95)00556-9 | Rattus norvegicus | 3 |
| 9022799 | 10.1021/jm960669+ | Rattus norvegicus | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 9022799 | 10.1021/jm960669+ | Gastrin/cholecystokinin type B receptor | 1 |
| 9022799 | 10.1021/jm960669+ | Cholecystokinin receptor type A | 1 |
| 9022799 | 10.1021/jm960669+ | Cholecystokinin receptor | 1 |
| - | 10.1016/0960-894X(95)00556-9 | Gastrin/cholecystokinin type B receptor | 1 |
| - | 10.1016/0960-894X(95)00556-9 | Cholecystokinin receptor type A | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine