Compound Detail
CHEMBL4104409
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Basic Information
| ChEMBL ID | CHEMBL4104409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWBNPBNXIXNYRM-ROMGYVFFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.9
MW (Da)
3.57
ALogP
4
HBA
1
HBD
92.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.15 | 6.15 | 713.9 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 5.75 | 5.75 | 1799.5 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.07 | 5.07 | 8550.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 713.9 | nM | 6.15 | Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior... | 28109946 |
| Carbonic anhydrase 4 | Ki | = | 1799.5 | nM | 5.75 | Inhibition of human recombinant carbonic anhydrase 4 incubated for 15 mins prior... | 28109946 |
| Carbonic anhydrase 1 | Ki | = | 8550.9 | nM | 5.07 | Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior... | 28109946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28109946 | 10.1016/j.ejmech.2017.01.017 | Carbonic anhydrase 1 | 1 |
| 28109946 | 10.1016/j.ejmech.2017.01.017 | Carbonic anhydrase 2 | 1 |
| 28109946 | 10.1016/j.ejmech.2017.01.017 | Carbonic anhydrase 4 | 1 |
| 28109946 | 10.1016/j.ejmech.2017.01.017 | Carbonic anhydrase 7 | 1 |
Data from ChEMBL 36 via Core Engine