Compound Detail
CHEMBL2414438
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Basic Information
| ChEMBL ID | CHEMBL2414438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNOITBWORAUPOH-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
468.1
MW (Da)
3.79
ALogP
4
HBA
1
HBD
97.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.54 | 7.855 | 2.9 | 2 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.55 | 6.55 | 284.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.49 | 6.37 | 326.0 | 2 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 5.04 | 5.04 | 9232.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 2.9 | nM | 8.54 | Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by s... | 23867389 |
| Carbonic anhydrase 7 | Ki | = | 3.5 | nM | 8.46 | Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by s... | 23867389 |
| Carbonic anhydrase 2 | Ki | = | 68.1 | nM | 7.17 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior... | 28161252 |
| Carbonic anhydrase 9 | Ki | = | 284.0 | nM | 6.55 | Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior... | 28161252 |
| Carbonic anhydrase 1 | Ki | = | 326.0 | nM | 6.49 | Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by s... | 23867389 |
| Carbonic anhydrase 1 | Ki | = | 562.0 | nM | 6.25 | Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior... | 28161252 |
| Carbonic anhydrase 4 | Ki | = | 9232.0 | nM | 5.04 | Inhibition of recombinant human carbonic anhydrase 4 incubated for 10 mins prior... | 28161252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23867389 | 10.1016/j.bmc.2013.06.035 | Carbonic anhydrase 7 | 1 |
| 23867389 | 10.1016/j.bmc.2013.06.035 | Carbonic anhydrase 2 | 1 |
| 23867389 | 10.1016/j.bmc.2013.06.035 | Carbonic anhydrase 1 | 1 |
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 1 | 1 |
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 2 | 1 |
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 4 | 1 |
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine