Compound Detail
CHEMBL1209915
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Basic Information
| ChEMBL ID | CHEMBL1209915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBLGDQOVNUSYKN-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
373.2
MW (Da)
4.16
ALogP
3
HBA
0
HBD
41.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| IMR-32 CHEMBL614585 | IC50 | 4.8 | 4.8 | 15670.0 | 1 |
| OVCAR CHEMBL614212 | IC50 | 4.77 | 4.77 | 16870.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.75 | 4.75 | 17780.0 | 1 |
| HEp-2 CHEMBL614735 | IC50 | 4.75 | 4.75 | 17870.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 4.18 | 4.18 | 66500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.3 | mL.min-1.g-1 | Homo sapiens |
| CL | 16.6 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| IMR-32 | IC50 | = | 15670.0 | nM | 4.8 | Cytotoxicity against Homo sapiens (human) IMR32 cells after 48 hr by SRB assay | - |
| OVCAR | IC50 | = | 16870.0 | nM | 4.77 | Cytotoxicity against Homo sapiens (human) OVCAR cells after 48 hr by SRB assay | - |
| HEp-2 | IC50 | = | 17870.0 | nM | 4.75 | Cytotoxicity against Homo sapiens (human) Hep2 cells after 48 hr by SRB assay | - |
| PC-3 | IC50 | = | 17780.0 | nM | 4.75 | Cytotoxicity against Homo sapiens (human) PC3 cells after 48 hr by SRB assay | - |
| Xanthine dehydrogenase/oxidase | IC50 | = | 66500.0 | nM | 4.18 | Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid producti... | 21353569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 20594840 | 10.1016/j.bmcl.2010.05.105 | Bacillus subtilis | 1 |
| 20594840 | 10.1016/j.bmcl.2010.05.105 | Staphylococcus aureus | 1 |
| 20594840 | 10.1016/j.bmcl.2010.05.105 | Enterococcus faecalis | 1 |
| 20594840 | 10.1016/j.bmcl.2010.05.105 | Pseudomonas aeruginosa | 1 |
| 20594840 | 10.1016/j.bmcl.2010.05.105 | Escherichia coli | 1 |
| 20594840 | 10.1016/j.bmcl.2010.05.105 | Enterobacter cloacae | 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 |
Data from ChEMBL 36 via Core Engine