Compound Detail
CHEMBL4554983
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Basic Information
| ChEMBL ID | CHEMBL4554983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQLLUFSMXSIJQC-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
439.3
MW (Da)
2.22
ALogP
4
HBA
2
HBD
100.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 9.26 | 9.26 | 0.6 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 8.11 | 8.11 | 7.7 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.09 | 8.09 | 8.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 7 | Ki | = | 0.55 | nM | 9.26 | Inhibition of recombinant full length human carbonic anhydrase-7 assessed as red... | 30530195 |
| Carbonic anhydrase 2 | Ki | = | 0.7 | nM | 9.15 | Inhibition of recombinant full length human carbonic anhydrase-2 assessed as red... | 30530195 |
| Carbonic anhydrase 9 | Ki | = | 4.7 | nM | 8.33 | Inhibition of human carbonic anhydrase-9 catalytic domain assessed as reduction ... | 30530195 |
| Carbonic anhydrase 1 | Ki | = | 6.3 | nM | 8.2 | Inhibition of recombinant full length human carbonic anhydrase-1 assessed as red... | 30530195 |
| Carbonic anhydrase 14 | Ki | = | 7.7 | nM | 8.11 | Inhibition of human carbonic anhydrase-14 catalytic domain assessed as reduction... | 30530195 |
| Carbonic anhydrase 12 | Ki | = | 8.1 | nM | 8.09 | Inhibition of human carbonic anhydrase-12 catalytic domain assessed as reduction... | 30530195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30530195 | 10.1016/j.ejmech.2018.11.073 | ADMET | 2 |
| 30530195 | 10.1016/j.ejmech.2018.11.073 | Carbonic anhydrase 1 | 1 |
| 30530195 | 10.1016/j.ejmech.2018.11.073 | Carbonic anhydrase 2 | 1 |
| 30530195 | 10.1016/j.ejmech.2018.11.073 | Carbonic anhydrase 7 | 1 |
| 30530195 | 10.1016/j.ejmech.2018.11.073 | Carbonic anhydrase 9 | 1 |
| 30530195 | 10.1016/j.ejmech.2018.11.073 | Carbonic anhydrase 12 | 1 |
| 30530195 | 10.1016/j.ejmech.2018.11.073 | Carbonic anhydrase 14 | 1 |
| 30530195 | 10.1016/j.ejmech.2018.11.073 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine