Compound Detail
CHEMBL3310985
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Basic Information
| ChEMBL ID | CHEMBL3310985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWOITTWWCRUZRI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
275.3
MW (Da)
2.69
ALogP
3
HBA
1
HBD
63.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | IC50 | 6.59 | 6.59 | 255.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | IC50 | = | 74.0 | nM | 7.13 | Inhibition of CA-9 (unknown origin) after 15 mins by CO2 hydration assay | 24948563 |
| Carbonic anhydrase 12 | IC50 | = | 255.0 | nM | 6.59 | Inhibition of CA-12 (unknown origin) after 15 mins by CO2 hydration assay | 24948563 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24948563 | 10.1016/j.bmcl.2014.05.086 | Carbonic anhydrase 2 | 2 |
| 24948563 | 10.1016/j.bmcl.2014.05.086 | Carbonic anhydrase 1 | 2 |
| 24948563 | 10.1016/j.bmcl.2014.05.086 | Carbonic anhydrase 12 | 1 |
| 24948563 | 10.1016/j.bmcl.2014.05.086 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine