Compound Detail
CHEMBL104621
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Basic Information
| ChEMBL ID | CHEMBL104621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJGJBTRPKNBZBW-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
299.4
MW (Da)
-0.06
ALogP
6
HBA
2
HBD
114.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 8.64 | 8.64 | 2.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | IC50 | = | 2.3 | nM | 8.64 | Inhibitory activity against carbonic anhydrase II | 12166932 |
| Carbonic anhydrase 2 | IC50 | = | 2.3 | nM | 8.64 | Inhibitory activity against human carbonic anhydrase II using pH stat assay | 1920359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1920359 | 10.1021/jm00114a020 | No relevant target | 2 |
| 12166932 | 10.1021/jm011112j | Carbonic anhydrase 2 | 1 |
| 12166932 | 10.1021/jm011112j | No relevant target | 1 |
| 1920359 | 10.1021/jm00114a020 | Carbonic anhydrase 2 | 1 |
| 1920359 | 10.1021/jm00114a020 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine