Compound Detail
CHEMBL4561594
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Basic Information
| ChEMBL ID | CHEMBL4561594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMKRIMHCHCHCCT-UFFVCSGVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
0.05
ALogP
9
HBA
3
HBD
171.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.07 | 8.07 | 8.5 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.53 | 6.53 | 295.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 5.8 | nM | 8.24 | Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by st... | 31718943 |
| Carbonic anhydrase 2 | Ki | = | 8.5 | nM | 8.07 | Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by st... | 31718943 |
| Carbonic anhydrase 12 | Ki | = | 26.0 | nM | 7.58 | Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by s... | 31718943 |
| Carbonic anhydrase 1 | Ki | = | 295.2 | nM | 6.53 | Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by st... | 31718943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31718943 | 10.1016/j.ejmech.2019.111843 | Unchecked | 4 |
| 31718943 | 10.1016/j.ejmech.2019.111843 | Carbonic anhydrase 1 | 1 |
| 31718943 | 10.1016/j.ejmech.2019.111843 | Carbonic anhydrase 2 | 1 |
| 31718943 | 10.1016/j.ejmech.2019.111843 | Carbonic anhydrase 9 | 1 |
| 31718943 | 10.1016/j.ejmech.2019.111843 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine