Compound Detail
CHEMBL3353346
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COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCCCC5)nc4)n[nH]c3c1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL3353346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLWIMNNGCHBSEF-OTQKXZBHSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
5.50
ALogP
5
HBA
2
HBD
83.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 CHEMBL3788 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 740.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 573.55 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in ... | 24867403 |
| Cytochrome P450 2C19 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluo... | 24867403 |
| Cytochrome P450 2C9 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of CYP2C9 (unknown origin) using MFC substrate after 45 mins by fluor... | 24867403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24867403 | 10.1021/jm5005336 | Mus musculus | 2 |
| 24867403 | 10.1021/jm5005336 | Cytochrome P450 3A4 | 1 |
| 24867403 | 10.1021/jm5005336 | Cytochrome P450 1A2 | 1 |
| 24867403 | 10.1021/jm5005336 | Cytochrome P450 2C9 | 1 |
| 24867403 | 10.1021/jm5005336 | Cytochrome P450 2C19 | 1 |
| 24867403 | 10.1021/jm5005336 | Cytochrome P450 2D6 | 1 |
| 24867403 | 10.1021/jm5005336 | MDA-MB-468 | 1 |
| 24867403 | 10.1021/jm5005336 | MCF7 | 1 |
| 24867403 | 10.1021/jm5005336 | Serine/threonine-protein kinase PLK4 | 1 |
| 24867403 | 10.1021/jm5005336 | MDA-MB-231 | 1 |
| 24867403 | 10.1021/jm5005336 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine