Compound Detail
CHEMBL6946
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Basic Information
| ChEMBL ID | CHEMBL6946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTYAYRDXCSXATC-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
0.72
ALogP
5
HBA
3
HBD
132.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.7 | 7.7 | 20.0 | 2 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 6.84 | 6.84 | 144.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.73 | 6.73 | 185.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 20.0 | nM | 7.7 | Inhibitory activity against human tumor-associated transmembrane carbonic anhydr... | 15149691 |
| Carbonic anhydrase 9 | Ki | = | 20.0 | nM | 7.7 | Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 h... | 12643899 |
| Carbonic anhydrase 2 | Ki | = | 50.0 | nM | 7.3 | Inhibition of human carbonic anhydrase II | 12643899 |
| Carbonic anhydrase 4 | Ki | = | 144.0 | nM | 6.84 | Inhibitory activity against bovine carbonic anhydrase isozyme IV isolated from b... | 12643899 |
| Carbonic anhydrase 1 | Ki | = | 185.0 | nM | 6.73 | Inhibitory activity against human cloned carbonic anhydrase isozyme I by esteras... | 12643899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15149691 | 10.1016/j.bmcl.2004.03.099 | Carbonic anhydrase 9 | 1 |
| 12643899 | 10.1016/s0960-894x(03)00091-x | Carbonic anhydrase 1 | 1 |
| 12643899 | 10.1016/s0960-894x(03)00091-x | Carbonic anhydrase 2 | 1 |
| 12643899 | 10.1016/s0960-894x(03)00091-x | Carbonic anhydrase 4 | 1 |
| 12643899 | 10.1016/s0960-894x(03)00091-x | Carbonic anhydrase 9 | 1 |
| 19303173 | 10.1016/j.ejmech.2009.02.016 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine