Compound Detail
CHEMBL4781077
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Basic Information
| ChEMBL ID | CHEMBL4781077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMTBCEGHBBCZMF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
319.3
MW (Da)
1.83
ALogP
7
HBA
2
HBD
98.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 19000.0 | nM | 4.72 | Inhibition of human CA2 incubated for 15 mins by stopped- flow CO2 hydrase assay... | 32659606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32659606 | 10.1016/j.ejmech.2020.112478 | Carbonic anhydrase 1 | 1 |
| 32659606 | 10.1016/j.ejmech.2020.112478 | Carbonic anhydrase 2 | 1 |
| 32659606 | 10.1016/j.ejmech.2020.112478 | Carbonic anhydrase 9 | 1 |
| 32659606 | 10.1016/j.ejmech.2020.112478 | Carbonic anhydrase 12 | 1 |
| 32659606 | 10.1016/j.ejmech.2020.112478 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine