Compound Detail
CHEMBL3408945
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COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2C
Basic Information
| ChEMBL ID | CHEMBL3408945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFVRISSXNGRSCL-PPDHBDSZSA-N |
4
Targets
6
Activities
2
Assay Types
16
PK Parameters
20
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
4.98
ALogP
5
HBA
1
HBD
70.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.89
Ki 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 CHEMBL3788 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Serine/threonine-protein kinase PLK4 CHEMBL3788 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.22 | 4.96 | 6000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 17000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 553.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 688.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 648.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1030.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 31.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 26.67 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 11332.42 | nM | Mus musculus |
| F | 25.0 | % | Rattus norvegicus |
| F | 32.0 | % | Canis lupus familiaris |
| T1/2 | 0.4 | hr | Mus musculus |
| T1/2 | 0.1067 | hr | Rattus norvegicus |
| T1/2 | 0.2167 | hr | Canis lupus familiaris |
| T1/2 | 0.6167 | hr | Homo sapiens |
| T1/2 | 1.3 | hr | Rattus norvegicus |
| T1/2 | 3.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 | Ki | = | 0.1 | nM | 10.0 | Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis ... | 25723005 |
| Serine/threonine-protein kinase PLK4 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of PLK4 (unknown origin) by ELISA | 25723005 |
| Cytochrome P450 2C9 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of CYP2C9 (unknown origin) by fluorescence assay | 25723005 |
| Cytochrome P450 2C19 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of CYP2C19 (unknown origin) by fluorescence assay | 25723005 |
| Cytochrome P450 3A4 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence ass... | 25723005 |
| Cytochrome P450 3A4 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of CYP3A4 (unknown origin) using BFC as substrate by fluorescence ass... | 25723005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25723005 | 10.1021/jm5005336 | NON-PROTEIN TARGET | 9 |
| 25723005 | 10.1021/jm5005336 | Canis familiaris | 5 |
| 25723005 | 10.1021/jm5005336 | Rattus norvegicus | 5 |
| 25723005 | 10.1021/jm5005336 | Mus musculus | 4 |
| 25723005 | 10.1021/jm5005336 | MDA-MB-468 | 3 |
| 25723005 | 10.1021/jm5005336 | Liver microsome | 3 |
| 25723005 | 10.1021/jm5005336 | Cytochrome P450 3A4 | 2 |
| 25723005 | 10.1021/jm5005336 | A549 | 2 |
| 25723005 | 10.1021/jm5005336 | Serine/threonine-protein kinase PLK4 | 2 |
| 25723005 | 10.1021/jm5005336 | Cytochrome P450 2C19 | 1 |
| 25723005 | 10.1021/jm5005336 | Cytochrome P450 2C9 | 1 |
| 25723005 | 10.1021/jm5005336 | Liver | 1 |
| 25723005 | 10.1021/jm5005336 | Cytochrome P450 2D6 | 1 |
| 25723005 | 10.1021/jm5005336 | Cytochrome P450 1A2 | 1 |
| 25723005 | 10.1021/jm5005336 | HMEC | 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 | SW-620 | 1 |
| 25723005 | 10.1021/jm5005336 | Serine/threonine-protein kinase PLK1 | 1 |
Data from ChEMBL 36 via Core Engine