Compound Detail
CHEMBL103836
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Basic Information
| ChEMBL ID | CHEMBL103836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDCDQTYITMCZET-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
310.7
MW (Da)
4.09
ALogP
4
HBA
0
HBD
48.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.12
Ki 1 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.39 | 6.39 | 402.8 | 1 |
| GABA-A receptor; anion channel CHEMBL2094107 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 5.61 | 5.61 | 2430.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.08 | 4.08 | 83000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 402.8 | nM | 6.39 | Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay | 29407972 |
| GABA-A receptor; anion channel | IC50 | = | 750.0 | nM | 6.12 | Inhibition of [3H]flunitrazepam binding to benzodiazepine receptor in bovine bra... | 2826782 |
| Prostaglandin G/H synthase 2 | IC50 | = | 2430.0 | nM | 5.61 | Inhibition of ovine COX2 assessed as reduction in PGF2alpha formation incubated ... | 25219899 |
| HeLa | IC50 | = | 83000.0 | nM | 4.08 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 23748152 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25219899 | 10.1016/j.bmcl.2014.08.050 | Rattus norvegicus | 3 |
| 25219899 | 10.1016/j.bmcl.2014.08.050 | Prostaglandin G/H synthase 2 | 2 |
| 25219899 | 10.1016/j.bmcl.2014.08.050 | Prostaglandin G/H synthase 1 | 2 |
| 2826782 | 10.1021/jm00396a001 | GABA-A receptor; anion channel | 1 |
| 23748152 | 10.1016/j.ejmech.2013.03.042 | HeLa | 1 |
| 23748152 | 10.1016/j.ejmech.2013.03.042 | A549 | 1 |
| 23748152 | 10.1016/j.ejmech.2013.03.042 | DU-145 | 1 |
| 25219899 | 10.1016/j.bmcl.2014.08.050 | Unchecked | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 12 | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 9 | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 2 | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine