Compound Detail
CHEMBL4642019
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Basic Information
| ChEMBL ID | CHEMBL4642019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IELRKQRTBUBFFO-YCRREMRBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
395.4
MW (Da)
2.65
ALogP
7
HBA
2
HBD
123.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
| Carbonic anhydrase 5A, mitochondrial CHEMBL4789 | IC50 | 5.79 | 5.79 | 1630.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 5.7 | 5.7 | 1990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | IC50 | = | 920.0 | nM | 6.04 | Inhibition of human carbonic anhydrase 9 using p-nitrophenyl acetate as substrat... | 32209296 |
| Carbonic anhydrase 5A, mitochondrial | IC50 | = | 1630.0 | nM | 5.79 | Inhibition of human carbonic anhydrase 5A using p-nitrophenyl acetate as substra... | 32209296 |
| Carbonic anhydrase 2 | IC50 | = | 1990.0 | nM | 5.7 | Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrat... | 32209296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32209296 | 10.1016/j.bmc.2020.115424 | Unchecked | 2 |
| 32209296 | 10.1016/j.bmc.2020.115424 | Carbonic anhydrase 2 | 1 |
| 32209296 | 10.1016/j.bmc.2020.115424 | Carbonic anhydrase 9 | 1 |
| 32209296 | 10.1016/j.bmc.2020.115424 | Carbonic anhydrase 5A, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine