Compound Detail
CHEMBL299540
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O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2[nH]ccc2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2nn[nH]n2)cc(-c2nn[nH]n2)c1
Basic Information
| ChEMBL ID | CHEMBL299540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHGHSIFQBPQDAG-FGLZHOHTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
710.8
MW (Da)
4.45
ALogP
9
HBA
6
HBD
212.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | Ki | 5.89 | 5.89 | 1288.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 1.202 | nM | 8.92 | In vitro inhibitory activity against Cholecystokinin type B receptor using [125I... | 8627604 |
| Cholecystokinin receptor type A | Ki | = | 1288.25 | nM | 5.89 | In vitro inhibitory activity against Cholecystokinin type A receptor using [125I... | 8627604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8627604 | 10.1021/jm9508907 | Gastrin/cholecystokinin type B receptor | 1 |
| 8627604 | 10.1021/jm9508907 | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine