Compound Detail
CHEMBL3408946
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@H]1CN(Cc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)C[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL3408946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOCNOQUWDPPPRY-LYWAIKEGSA-N |
4
Targets
6
Activities
2
Assay Types
16
PK Parameters
20
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
5.72
ALogP
4
HBA
2
HBD
70.2
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.13
Ki 1 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 CHEMBL3788 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| Serine/threonine-protein kinase PLK4 CHEMBL3788 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.3 | 5.295 | 5000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1234.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2807.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2050.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 4987.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.333 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 7332.1 | nM | Mus musculus |
| F | 46.0 | % | Rattus norvegicus |
| F | 49.0 | % | Canis lupus familiaris |
| T1/2 | 0.5333 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 3.9 | hr | Rattus norvegicus |
| T1/2 | 4.5 | 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 | = | 0.73 | nM | 9.14 | Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis ... | 25723005 |
| Serine/threonine-protein kinase PLK4 | IC50 | = | 7.4 | nM | 8.13 | Inhibition of PLK4 (unknown origin) by ELISA | 25723005 |
| Cytochrome P450 2C9 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of CYP2C9 (unknown origin) by fluorescence assay | 25723005 |
| Cytochrome P450 2C19 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of CYP2C19 (unknown origin) by fluorescence assay | 25723005 |
| Cytochrome P450 3A4 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence ass... | 25723005 |
| Cytochrome P450 3A4 | IC50 | = | 5100.0 | nM | 5.29 | 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 | 5 |
| 25723005 | 10.1021/jm5005336 | MDA-MB-468 | 3 |
| 25723005 | 10.1021/jm5005336 | A549 | 3 |
| 25723005 | 10.1021/jm5005336 | Liver microsome | 3 |
| 25723005 | 10.1021/jm5005336 | Cytochrome P450 3A4 | 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