Compound Detail
CHEMBL79455
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Basic Information
| ChEMBL ID | CHEMBL79455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVRMZWNICZWHMI-UHFFFAOYSA-N |
1
Targets
13
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
42.0
MW (Da)
0.87
ALogP
0
HBA
0
HBD
58.7
PSA (Ų)
0.22
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 13 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.92 | 5.92 | 1200.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Ki | = | 1200.0 | nM | 5.92 | Inhibition of human CA1 incubated for 15 mins prior to testing by stopped flow C... | 26525863 |
| Carbonic anhydrase 1 | Ki | = | 1200.0 | nM | 5.92 | Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flo... | 26853167 |
| Carbonic anhydrase 1 | Ki | = | 1200.0 | nM | 5.92 | Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flo... | 27283786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27283786 | 10.1016/j.bmc.2016.05.029 | Unchecked | 4 |
| 26853167 | 10.1016/j.bmcl.2016.01.072 | Unchecked | 2 |
| 26525863 | 10.1016/j.bmcl.2015.10.074 | Carbonic anhydrase 1 | 1 |
| 26525863 | 10.1016/j.bmcl.2015.10.074 | Carbonic anhydrase 2 | 1 |
| 26525863 | 10.1016/j.bmcl.2015.10.074 | Unchecked | 1 |
| 26853167 | 10.1016/j.bmcl.2016.01.072 | Carbonic anhydrase 2 | 1 |
| 26853167 | 10.1016/j.bmcl.2016.01.072 | Carbonic anhydrase 1 | 1 |
| 27283786 | 10.1016/j.bmc.2016.05.029 | Carbonic anhydrase 2 | 1 |
| 27283786 | 10.1016/j.bmc.2016.05.029 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine