Compound Detail
CHEMBL405908
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COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1
Basic Information
| ChEMBL ID | CHEMBL405908 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNFUWNLENRUDHR-HKBQPEDESA-N |
3
Targets
5
Activities
3
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
584.7
MW (Da)
5.62
ALogP
6
HBA
4
HBD
151.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.18
Ki 2 meas. best 9.77
EC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-B receptor CHEMBL3636 | Ki | 9.77 | 9.77 | 0.2 | 1 |
| Neuromedin-B receptor CHEMBL3636 | IC50 | 9.18 | 9.18 | 0.7 | 1 |
| Gastrin-releasing peptide receptor CHEMBL4959 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Gastrin-releasing peptide receptor CHEMBL4959 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| fMet-Leu-Phe receptor CHEMBL3359 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 314.1 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 0.07333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-B receptor | Ki | = | 0.17 | nM | 9.77 | Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Ty... | 9873586 |
| Neuromedin-B receptor | IC50 | = | 0.66 | nM | 9.18 | Antagonistic activity against labelled Bombesin receptor bb1 binding sites in ra... | 9873586 |
| Gastrin-releasing peptide receptor | Ki | = | 1.0 | nM | 9.0 | Antagonistic activity against cloned human Bombesin receptor bb2 labeled with [1... | 9873586 |
| Gastrin-releasing peptide receptor | IC50 | = | 16.0 | nM | 7.8 | Antagonistic activity against labelled Bombesin receptor bb2 binding sites in ra... | 9873586 |
| fMet-Leu-Phe receptor | EC50 | = | 300.0 | nM | 6.52 | Agonist activity at human FPR1 expressed in HL-60 cells assessed as increase in ... | 38199163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31191866 | 10.1039/C8MD00632F | HK-2 | 7 |
| 9873586 | 10.1016/s0960-894x(98)00462-4 | Neuromedin-B receptor | 4 |
| 9873586 | 10.1016/s0960-894x(98)00462-4 | Gastrin-releasing peptide receptor | 4 |
| 25549897 | 10.1016/j.bmc.2014.12.007 | Liver microsome | 2 |
| 31191866 | 10.1039/C8MD00632F | Transcription factor p65 | 2 |
| 38199163 | 10.1016/j.ejmech.2023.115989 | fMet-Leu-Phe receptor | 1 |
Data from ChEMBL 36 via Core Engine