Compound Detail
CHEMBL4085415
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Basic Information
| ChEMBL ID | CHEMBL4085415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAORUMDSOOAXPA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
341.3
MW (Da)
0.88
ALogP
6
HBA
4
HBD
141.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.2 | 7.2 | 62.5 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.13 | 6.13 | 745.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 62.5 | nM | 7.2 | Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins pr... | 28658574 |
| Carbonic anhydrase 12 | Ki | = | 745.0 | nM | 6.13 | Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins p... | 28658574 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28658574 | 10.1021/acs.jmedchem.7b00766 | Carbonic anhydrase 9 | 1 |
| 28658574 | 10.1021/acs.jmedchem.7b00766 | Carbonic anhydrase 12 | 1 |
| 28658574 | 10.1021/acs.jmedchem.7b00766 | Carbonic anhydrase 1 | 1 |
| 28658574 | 10.1021/acs.jmedchem.7b00766 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine