Compound Detail
CHEMBL4855985
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Basic Information
| ChEMBL ID | CHEMBL4855985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLDRVAURZLJRDX-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
1.41
ALogP
4
HBA
2
HBD
116.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.04 | 8.04 | 9.2 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.17 | 7.17 | 66.9 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.13 | 7.13 | 73.2 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.08 | 7.08 | 82.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 5.8 | nM | 8.24 | Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye base... | 34216985 |
| Carbonic anhydrase 9 | Ki | = | 9.2 | nM | 8.04 | Inhibition of full length human CA9 incubated for 15 mins by phenol red dye base... | 34216985 |
| Carbonic anhydrase 12 | Ki | = | 66.9 | nM | 7.17 | Inhibition of full length human CA12 incubated for 15 mins by phenol red dye bas... | 34216985 |
| Carbonic anhydrase 1 | Ki | = | 73.2 | nM | 7.13 | Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye base... | 34216985 |
| Carbonic anhydrase 7 | Ki | = | 82.5 | nM | 7.08 | Inhibition of recombinant human CA7 incubated for 15 mins by phenol red dye base... | 34216985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34216985 | 10.1016/j.bmc.2021.116279 | Carbonic anhydrase 1 | 1 |
| 34216985 | 10.1016/j.bmc.2021.116279 | Carbonic anhydrase 2 | 1 |
| 34216985 | 10.1016/j.bmc.2021.116279 | Carbonic anhydrase 7 | 1 |
| 34216985 | 10.1016/j.bmc.2021.116279 | Carbonic anhydrase 9 | 1 |
| 34216985 | 10.1016/j.bmc.2021.116279 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine