Compound Detail
CHEMBL300456
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O=C(O)c1cc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL300456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRMWIIZAOPSRLR-ADNQSVMOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
679.7
MW (Da)
4.59
ALogP
7
HBA
7
HBD
210.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | Ki | 7.8 | 7.8 | 15.8 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | Ki | 5.55 | 5.55 | 2818.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 15.85 | nM | 7.8 | In vitro inhibitory activity against Cholecystokinin type B receptor using [125I... | 8627604 |
| Cholecystokinin receptor type A | Ki | = | 2818.38 | nM | 5.55 | 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