Compound Detail
CHEMBL327388
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C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccc([N+](=O)[O-])cc2)CCCCC1
Basic Information
| ChEMBL ID | CHEMBL327388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPRDWAMLFOLCLZ-HKBQPEDESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
6.13
ALogP
6
HBA
4
HBD
172.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-B receptor CHEMBL3636 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Gastrin-releasing peptide receptor CHEMBL4959 | Ki | 8.19 | 8.19 | 6.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-B receptor | Ki | = | 0.3 | nM | 9.52 | Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Ty... | 9873586 |
| Gastrin-releasing peptide receptor | Ki | = | 6.4 | nM | 8.19 | 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