Compound Detail
CHEMBL4096617
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Basic Information
| ChEMBL ID | CHEMBL4096617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEQRFGXBRWISPW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
280.3
MW (Da)
-0.20
ALogP
4
HBA
1
HBD
97.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.07 | 7.07 | 84.5 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.56 | 6.56 | 274.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.21 | 6.21 | 617.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 5.31 | 5.31 | 4849.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 84.5 | nM | 7.07 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior... | 28161252 |
| Carbonic anhydrase 9 | Ki | = | 274.0 | nM | 6.56 | Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior... | 28161252 |
| Carbonic anhydrase 1 | Ki | = | 617.0 | nM | 6.21 | Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior... | 28161252 |
| Carbonic anhydrase 4 | Ki | = | 4849.0 | nM | 5.31 | Inhibition of recombinant human carbonic anhydrase 4 incubated for 10 mins prior... | 28161252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 2 | 1 |
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 1 | 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