Compound Detail
CHEMBL4097591
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Basic Information
| ChEMBL ID | CHEMBL4097591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRMDWEXKSKVBRW-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
0.72
ALogP
6
HBA
2
HBD
149.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.88 | 6.88 | 133.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.56 | 6.165 | 273.0 | 2 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 133.0 | nM | 6.88 | Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration ... | 28025002 |
| Unchecked | Ki | = | 273.0 | nM | 6.56 | Inhibition of Vibrio cholerae Gamma-carbonic anhydrase assessed as reduction in ... | 28025002 |
| Unchecked | Ki | = | 1700.0 | nM | 5.77 | Inhibition of Burkholderia pseudomallei Gamma-carbonic anhydrase assessed as red... | 28025002 |
| Carbonic anhydrase 1 | Ki | = | 23000.0 | nM | 4.64 | Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO... | 28025002 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28025002 | 10.1016/j.bmcl.2016.12.035 | Unchecked | 2 |
| 28025002 | 10.1016/j.bmcl.2016.12.035 | Carbonic anhydrase 1 | 1 |
| 28025002 | 10.1016/j.bmcl.2016.12.035 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine