Compound Detail
CHEMBL420161
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CCCCCNC(=O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL420161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBHKAPAXYSPTJK-YDPTYEFTSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
747.9
MW (Da)
2.08
ALogP
7
HBA
7
HBD
232.9
PSA (Ų)
0.06
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.7
Ki 2 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CHO CHEMBL613853 | EC50 | 8.7 | 8.43 | 2.0 | 2 |
| Cholecystokinin receptor type A CHEMBL3501 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | Ki | 5.44 | 5.44 | 3640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CHO | EC50 | = | 2.0 | nM | 8.7 | Agonistic activity on inositol phosphate production by intact transfected CHO ce... | 14698161 |
| Cholecystokinin receptor type A | Ki | = | 2.66 | nM | 8.57 | Ability to displace 1 nM [3H]pCCK-8 from Cholecystokinin type A receptor in guin... | 14698161 |
| CHO | EC50 | = | 6.9 | nM | 8.16 | Agonistic activity on arachidonic acid liberation by intact transfected CHO cell... | 14698161 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 3640.0 | nM | 5.44 | Ability to displace 1 nM [3H]pCCK-8 from rat Cholecystokinin type B receptor sta... | 14698161 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14698161 | 10.1016/j.bmcl.2003.11.001 | CHO | 6 |
| 14698161 | 10.1016/j.bmcl.2003.11.001 | Cholecystokinin receptor type A | 1 |
| 14698161 | 10.1016/j.bmcl.2003.11.001 | Gastrin/cholecystokinin type B receptor | 1 |
Data from ChEMBL 36 via Core Engine