Compound Detail
CHEMBL4104342
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Basic Information
| ChEMBL ID | CHEMBL4104342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBKWXZOIJBUPRT-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
423.4
MW (Da)
1.84
ALogP
7
HBA
2
HBD
129.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.99
IC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.99 | 5.99 | 1020.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.33 | 5.33 | 4730.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 1020.0 | nM | 5.99 | Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia col... | 30721041 |
| Carbonic anhydrase 2 | Ki | = | 4730.0 | nM | 5.33 | Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydratio... | 30721041 |
| Unchecked | IC50 | = | 8600.0 | nM | 5.07 | Inhibition of bovine brain tubulin polymerization preincubated for 15 mins follo... | 29227648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29227648 | 10.1021/acs.jmedchem.7b01474 | Unchecked | 2 |
| 29227648 | 10.1021/acs.jmedchem.7b01474 | MDA-MB-231 | 1 |
| 29227648 | 10.1021/acs.jmedchem.7b01474 | DU-145 | 1 |
| 29227648 | 10.1021/acs.jmedchem.7b01474 | Steryl-sulfatase | 1 |
| 30721041 | 10.1021/acs.jmedchem.8b01990 | Carbonic anhydrase 9 | 1 |
| 30721041 | 10.1021/acs.jmedchem.8b01990 | Carbonic anhydrase 2 | 1 |
| 30721041 | 10.1021/acs.jmedchem.8b01990 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine