Compound Detail
CHEMBL287486
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Basic Information
| ChEMBL ID | CHEMBL287486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDKFCCZUCXYILI-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
229.3
MW (Da)
0.36
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.66
Ki 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | IC50 | 6.66 | 6.66 | 217.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 5.44 | 5.44 | 3623.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | IC50 | 5.07 | 5.07 | 8570.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | IC50 | = | 217.0 | nM | 6.66 | Inhibition of CA-9 (unknown origin) after 15 mins by CO2 hydration assay | 24948563 |
| Carbonic anhydrase 2 | IC50 | = | 3623.0 | nM | 5.44 | Inhibition of CA-2 (unknown origin) after 15 mins by CO2 hydration assay | 24948563 |
| Carbonic anhydrase 12 | IC50 | = | 8570.0 | nM | 5.07 | Inhibition of CA-12 (unknown origin) after 15 mins by CO2 hydration assay | 24948563 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 32000.0 | nM | 4.5 | Inhibitory concentration against aldose reductase obtained from rat lens | 2491890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24948563 | 10.1016/j.bmcl.2014.05.086 | Carbonic anhydrase 1 | 2 |
| 26534780 | 10.1016/j.bmc.2015.10.009 | Carbonic anhydrase 1 | 2 |
| 2491890 | 10.1021/jm00121a027 | Aldo-keto reductase family 1 member B1 | 1 |
| 24948563 | 10.1016/j.bmcl.2014.05.086 | Carbonic anhydrase 12 | 1 |
| 24948563 | 10.1016/j.bmcl.2014.05.086 | Carbonic anhydrase 9 | 1 |
| 24948563 | 10.1016/j.bmcl.2014.05.086 | Carbonic anhydrase 2 | 1 |
| 26534780 | 10.1016/j.bmc.2015.10.009 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine