Compound Detail
CHEMBL3237495
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Basic Information
| ChEMBL ID | CHEMBL3237495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJQFBQHCTDDCKX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
404.3
MW (Da)
2.77
ALogP
4
HBA
3
HBD
101.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 6.02 | 6.02 | 949.6 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | IC50 | 5.87 | 5.87 | 1341.6 | 1 |
| Carbonic anhydrase 2 CHEMBL2283 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | IC50 | = | 4.42 | nM | 8.36 | Inhibition of human carbonic anhydrase-9 incubated for 15 mins prior to testing ... | 30746068 |
| Carbonic anhydrase 2 | IC50 | = | 949.64 | nM | 6.02 | Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia co... | 30746068 |
| Carbonic anhydrase 1 | IC50 | = | 1341.59 | nM | 5.87 | Inhibition of human erythrocyte carbonic anhydrase-1 incubated for 15 mins prior... | 30746068 |
| Carbonic anhydrase 2 | IC50 | = | 17100.0 | nM | 4.77 | Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetat... | 24681391 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24681391 | 10.1016/j.ejmech.2014.03.023 | Carbonic anhydrase 2 | 2 |
| 30746068 | 10.1039/C8MD00392K | Unchecked | 2 |
| 30746068 | 10.1039/C8MD00392K | Carbonic anhydrase 2 | 1 |
| 30746068 | 10.1039/C8MD00392K | Carbonic anhydrase 1 | 1 |
| 30746068 | 10.1039/C8MD00392K | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine