Compound Detail
CHEMBL86828
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CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccn2)CCCCC1
Basic Information
| ChEMBL ID | CHEMBL86828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVCSRPVACXMJEL-BHVANESWSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
593.8
MW (Da)
7.95
ALogP
3
HBA
4
HBD
98.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.2
IC50 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-B receptor CHEMBL3636 | Ki | 8.2 | 8.2 | 6.3 | 3 |
| Neuromedin-B receptor CHEMBL4440 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Neuromedin-B receptor CHEMBL3636 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-B receptor | Ki | = | 6.3 | nM | 8.2 | Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Ty... | 9873586 |
| Neuromedin-B receptor | Ki | = | 6.3 | nM | 8.2 | Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB recepto... | - |
| Neuromedin-B receptor | Ki | = | 6.3 | nM | 8.2 | Binding affinity against human NMB receptor was determined | - |
| Neuromedin-B receptor | IC50 | = | 150.0 | nM | 6.82 | Binding affinity against NMB receptor in rat olfactory bulb was determined using... | - |
| Neuromedin-B receptor | IC50 | = | 350.0 | nM | 6.46 | Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK29... | 15149640 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00481-7 | Neuromedin-B receptor | 5 |
| 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 |
| 15149640 | 10.1016/j.bmcl.2004.04.045 | Neuromedin-B receptor | 1 |
| - | 10.1016/0960-894X(96)00481-7 | Gastrin-releasing peptide receptor | 1 |
Data from ChEMBL 36 via Core Engine