Compound Detail
CHEMBL4468079
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Basic Information
| ChEMBL ID | CHEMBL4468079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNHACBYOJIWNDA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
2.64
ALogP
8
HBA
1
HBD
109.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.35 | 6.35 | 450.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.16 | 4.16 | 69640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 450.0 | nM | 6.35 | Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia col... | 30721041 |
| Carbonic anhydrase 2 | Ki | = | 69640.0 | nM | 4.16 | 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 | 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