Compound Detail
CHEMBL3353342
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Basic Information
| ChEMBL ID | CHEMBL3353342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXAOLYUXAFWLCI-UXFRTJKQSA-N |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
17
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
4.51
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 CHEMBL3788 | IC50 | 8.8 | 8.635 | 1.6 | 2 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 93.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 97.77 | 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 | = | 1.6 | nM | 8.8 | Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in ... | 24867403 |
| Serine/threonine-protein kinase PLK4 | IC50 | = | 3.4 | nM | 8.47 | Inhibition of PLK4 (unknown origin) by ELISA | 25723005 |
| Cytochrome P450 2C19 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluo... | 24867403 |
| Cytochrome P450 1A2 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of CYP1A2 (unknown origin) using CEC substrate after 15 mins by fluor... | 24867403 |
| Cytochrome P450 2C9 | IC50 | = | 320.0 | nM | 6.5 | 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 |
| 25723005 | 10.1021/jm5005336 | HMEC | 1 |
| 24867403 | 10.1021/jm5005336 | Cytochrome P450 3A4 | 1 |
| 25723005 | 10.1021/jm5005336 | MDA-MB-231 | 1 |
| 25723005 | 10.1021/jm5005336 | HCC1954 | 1 |
| 25723005 | 10.1021/jm5005336 | MCF7 | 1 |
| 25723005 | 10.1021/jm5005336 | MDA-MB-468 | 1 |
| 25723005 | 10.1021/jm5005336 | Serine/threonine-protein kinase PLK4 | 1 |
| 24867403 | 10.1021/jm5005336 | NON-PROTEIN TARGET | 1 |
| 24867403 | 10.1021/jm5005336 | MDA-MB-231 | 1 |
| 24867403 | 10.1021/jm5005336 | Serine/threonine-protein kinase PLK4 | 1 |
| 24867403 | 10.1021/jm5005336 | MCF7 | 1 |
| 24867403 | 10.1021/jm5005336 | MDA-MB-468 | 1 |
| 24867403 | 10.1021/jm5005336 | Cytochrome P450 2D6 | 1 |
| 24867403 | 10.1021/jm5005336 | Cytochrome P450 2C19 | 1 |
| 24867403 | 10.1021/jm5005336 | Cytochrome P450 2C9 | 1 |
| 24867403 | 10.1021/jm5005336 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine