Compound Detail
CHEMBL1085092
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Basic Information
| ChEMBL ID | CHEMBL1085092 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DANSMPOIRWMPCA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
298.4
MW (Da)
2.20
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.62 | 6.62 | 237.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 6.18 | 6.18 | 660.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.61 | 5.61 | 2440.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 5.08 | 5.08 | 8370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 237.0 | nM | 6.62 | Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins ... | 21506569 |
| Carbonic anhydrase 14 | Ki | = | 660.0 | nM | 6.18 | Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins... | 21506569 |
| Carbonic anhydrase 1 | Ki | = | 2440.0 | nM | 5.61 | Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins ... | 21506569 |
| Carbonic anhydrase 7 | Ki | = | 8370.0 | nM | 5.08 | Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins ... | 21506569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20420384 | 10.1021/jm100170w | Mus musculus | 23 |
| 21506569 | 10.1021/jm200209n | Carbonic anhydrase 1 | 1 |
| 21506569 | 10.1021/jm200209n | Carbonic anhydrase 2 | 1 |
| 21506569 | 10.1021/jm200209n | Carbonic anhydrase 7 | 1 |
| 21506569 | 10.1021/jm200209n | Carbonic anhydrase 14 | 1 |
Data from ChEMBL 36 via Core Engine