Compound Detail
CHEMBL85400
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COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL85400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFVKUZVSXDUHAQ-XIFFEERXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
613.7
MW (Da)
6.23
ALogP
6
HBA
4
HBD
147.6
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 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-B receptor CHEMBL3636 | Ki | 9.36 | 9.36 | 0.4 | 1 |
| Gastrin-releasing peptide receptor CHEMBL4959 | Ki | 7.48 | 7.48 | 33.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-B receptor | Ki | = | 0.44 | nM | 9.36 | Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Ty... | 9873586 |
| Gastrin-releasing peptide receptor | Ki | = | 33.0 | nM | 7.48 | In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Ty... | 9873586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873586 | 10.1016/s0960-894x(98)00462-4 | Neuromedin-B receptor | 1 |
| 9873586 | 10.1016/s0960-894x(98)00462-4 | Gastrin-releasing peptide receptor | 1 |
Data from ChEMBL 36 via Core Engine