Compound Detail
CHEMBL88010
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CC(C)c1ccc(NC(=O)N[C@@](C)(Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccn3)CCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL88010 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUKCFSLNDDXVRY-XIFFEERXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
6.83
ALogP
3
HBA
4
HBD
98.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-B receptor CHEMBL3636 | Ki | 8.03 | 8.03 | 9.4 | 1 |
| Gastrin-releasing peptide receptor CHEMBL4959 | Ki | 6.56 | 6.56 | 273.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-B receptor | Ki | = | 9.4 | nM | 8.03 | Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Ty... | 9873586 |
| Gastrin-releasing peptide receptor | Ki | = | 273.0 | nM | 6.56 | 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