Compound Detail
CHEMBL104442
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Basic Information
| ChEMBL ID | CHEMBL104442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBCCXWBWQDCXLH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
-0.27
ALogP
7
HBA
1
HBD
120.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | IC50 | = | 5.5 | nM | 8.26 | 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 |
| 1920359 | 10.1021/jm00114a020 | Carbonic anhydrase 2 | 1 |
| 1920359 | 10.1021/jm00114a020 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine