Compound Detail
CHEMBL3322093
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Basic Information
| ChEMBL ID | CHEMBL3322093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJPVWUGQYQUNTC-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
200.2
MW (Da)
1.80
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.25
IC50 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.25 | 7.25 | 56.4 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 7.16 | 7.16 | 69.2 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.32 | 5.32 | 4747.6 | 1 |
| A549 CHEMBL392 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 56.4 | nM | 7.25 | Inhibition of recombinant human carbonic anhydrase 12 incubated for 6 hrs prior ... | 31287314 |
| Carbonic anhydrase 4 | Ki | = | 69.2 | nM | 7.16 | Inhibition of recombinant human carbonic anhydrase 4 incubated for 6 hrs prior t... | 31287314 |
| Carbonic anhydrase 9 | Ki | = | 4747.6 | nM | 5.32 | Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior t... | 31287314 |
| A549 | IC50 | = | 24000.0 | nM | 4.62 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 25088398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25088398 | 10.1016/j.bmcl.2014.07.031 | NON-PROTEIN TARGET | 3 |
| 25088398 | 10.1016/j.bmcl.2014.07.031 | COLO 205 | 1 |
| 25088398 | 10.1016/j.bmcl.2014.07.031 | A549 | 1 |
| 31287314 | 10.1021/acs.jmedchem.9b00845 | Carbonic anhydrase 1 | 1 |
| 31287314 | 10.1021/acs.jmedchem.9b00845 | Carbonic anhydrase 2 | 1 |
| 31287314 | 10.1021/acs.jmedchem.9b00845 | Carbonic anhydrase 4 | 1 |
| 31287314 | 10.1021/acs.jmedchem.9b00845 | Carbonic anhydrase 9 | 1 |
| 31287314 | 10.1021/acs.jmedchem.9b00845 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine