Compound Detail
CHEMBL372284
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Basic Information
| ChEMBL ID | CHEMBL372284 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXYLIUKQQQXXON-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
124.1
MW (Da)
1.26
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.61
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.61 | 5.61 | 2470.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.72 | 4.72 | 19100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 2470.0 | nM | 5.61 | Inhibition of human CA9 pre-incubated for 15 mins to 24 hrs measured after 6 hrs... | 22137345 |
| Carbonic anhydrase 1 | Ki | = | 19100.0 | nM | 4.72 | Inhibition of human CA1 pre-incubated for 15 mins to 24 hrs measured after 6 hrs... | 22137345 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22925447 | 10.1016/j.bmc.2012.07.043 | U-937 | 4 |
| 16536586 | 10.1021/jf052792s | Macrophomina phaseolina | 2 |
| 15916432 | 10.1021/jm0489713 | Cytochrome P450 1A2 | 1 |
| 22137345 | 10.1016/j.bmcl.2011.11.018 | Carbonic anhydrase 1 | 1 |
| 22137345 | 10.1016/j.bmcl.2011.11.018 | Carbonic anhydrase 2 | 1 |
| 22137345 | 10.1016/j.bmcl.2011.11.018 | Carbonic anhydrase 9 | 1 |
| 22925447 | 10.1016/j.bmc.2012.07.043 | No relevant target | 1 |
| 16536586 | 10.1021/jf052792s | Globisporangium debaryanum | 1 |
| 16536586 | 10.1021/jf052792s | Pythium aphanidermatum | 1 |
| 16536586 | 10.1021/jf052792s | Rhizoctonia solani | 1 |
| 16536586 | 10.1021/jf052792s | Athelia rolfsii | 1 |
Data from ChEMBL 36 via Core Engine