Compound Detail
CHEMBL1224508
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Basic Information
| ChEMBL ID | CHEMBL1224508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWVNVGUMBFMBCO-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
433.3
MW (Da)
4.17
ALogP
5
HBA
0
HBD
60.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| IMR-32 CHEMBL614585 | IC50 | 5.5 | 5.5 | 3130.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.46 | 5.46 | 3450.0 | 1 |
| HEp-2 CHEMBL614735 | IC50 | 5.34 | 5.34 | 4530.0 | 1 |
| OVCAR CHEMBL614212 | IC50 | 5.32 | 5.32 | 4780.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 4.13 | 4.13 | 74900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| IMR-32 | IC50 | = | 3130.0 | nM | 5.5 | Cytotoxicity against Homo sapiens (human) IMR32 cells after 48 hr by SRB assay | - |
| PC-3 | IC50 | = | 3450.0 | nM | 5.46 | Cytotoxicity against Homo sapiens (human) PC3 cells after 48 hr by SRB assay | - |
| HEp-2 | IC50 | = | 4530.0 | nM | 5.34 | Cytotoxicity against Homo sapiens (human) Hep2 cells after 48 hr by SRB assay | - |
| OVCAR | IC50 | = | 4780.0 | nM | 5.32 | Cytotoxicity against Homo sapiens (human) OVCAR cells after 48 hr by SRB assay | - |
| NCI-H460 | IC50 | = | 6000.0 | nM | 5.22 | Cytotoxicity against human NCI-H460 cells after 72 hrs by SRB assay | 20702096 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 74900.0 | nM | 4.13 | Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid producti... | 21353569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20702096 | 10.1016/j.bmc.2010.07.037 | NCI-H460 | 1 |
| 21353569 | 10.1016/j.bmc.2011.01.058 | Xanthine dehydrogenase/oxidase | 1 |
| - | 10.1007/s00044-011-9824-9 | HEp-2 | 1 |
| - | 10.1007/s00044-011-9824-9 | IMR-32 | 1 |
| - | 10.1007/s00044-011-9824-9 | OVCAR | 1 |
| - | 10.1007/s00044-011-9824-9 | PC-3 | 1 |
| 24835631 | 10.1016/j.bmcl.2014.04.094 | Mycobacterium tuberculosis | 1 |
| 24835631 | 10.1016/j.bmcl.2014.04.094 | THP-1 | 1 |
| 24835631 | 10.1016/j.bmcl.2014.04.094 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine