Compound Detail
CHEMBL498590
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
Basic Information
| ChEMBL ID | CHEMBL498590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJZGSPYLQCUEQD-JYFOCSDGSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
346.5
MW (Da)
6.58
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.66 | 4.66 | 21800.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| CNE CHEMBL613824 | IC50 | 4.05 | 4.05 | 89800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 19243951 |
| HeLa | IC50 | = | 21800.0 | nM | 4.66 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 19243951 |
| Cytochrome P450 1A2 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of human recombinant CYP1A2 | 18249473 |
| CNE | IC50 | = | 89800.0 | nM | 4.05 | Cytotoxicity against human CNE cells after 72 hrs by MTT assay | 19243951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 1A2 | 3 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | No relevant target | 1 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 3A4 | 1 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 2C9 | 1 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 2D6 | 1 |
| 18249473 | 10.1016/j.ejmech.2007.10.034 | Cytochrome P450 2B6 | 1 |
| 19243951 | 10.1016/j.bmc.2008.10.044 | CNE | 1 |
| 19243951 | 10.1016/j.bmc.2008.10.044 | PC-3 | 1 |
| 19243951 | 10.1016/j.bmc.2008.10.044 | HeLa | 1 |
| 19243951 | 10.1016/j.bmc.2008.10.044 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine