Compound Detail
CHEMBL4064554
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Basic Information
| ChEMBL ID | CHEMBL4064554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FADBCEQHRUPPSL-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
1.85
ALogP
7
HBA
1
HBD
100.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.46
Ki 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Kd | 7.46 | 7.46 | 35.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Kd | 7.16 | 7.16 | 70.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.47 | 6.47 | 340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 2.0 | nM | 8.7 | Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia col... | 30721041 |
| Carbonic anhydrase 9 | Kd | = | 35.0 | nM | 7.46 | Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia col... | 30721041 |
| Carbonic anhydrase 2 | Kd | = | 70.0 | nM | 7.16 | Inhibition of carbonic anhydrase 2 (unknown origin) by isothermal calorimetry as... | 30721041 |
| Carbonic anhydrase 2 | Ki | = | 340.0 | nM | 6.47 | Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydratio... | 30721041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30721041 | 10.1021/acs.jmedchem.8b01990 | Carbonic anhydrase 9 | 2 |
| 30721041 | 10.1021/acs.jmedchem.8b01990 | Carbonic anhydrase 2 | 2 |
| 29227648 | 10.1021/acs.jmedchem.7b01474 | Steryl-sulfatase | 1 |
| 30721041 | 10.1021/acs.jmedchem.8b01990 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine