Compound Detail
CHEMBL4079998
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Basic Information
| ChEMBL ID | CHEMBL4079998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYZQSCWSPFLAFM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
143.6
MW (Da)
1.63
ALogP
2
HBA
2
HBD
46.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.24 | 4.24 | 57500.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.24 | 4.24 | 57800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 57500.0 | nM | 4.24 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins pr... | 28343756 |
| Carbonic anhydrase 1 | Ki | = | 57800.0 | nM | 4.24 | Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins pr... | 28343756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28343756 | 10.1016/j.bmc.2017.03.026 | Unchecked | 3 |
| 28343756 | 10.1016/j.bmc.2017.03.026 | Carbonic anhydrase 2 | 1 |
| 28343756 | 10.1016/j.bmc.2017.03.026 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine