Compound Detail
CHEMBL3765353
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Basic Information
| ChEMBL ID | CHEMBL3765353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFEYEMJHPUUNEY-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
346.3
MW (Da)
1.32
ALogP
6
HBA
2
HBD
144.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.55 | 8.55 | 2.8 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.31 | 8.31 | 4.9 | 1 |
| Carbonic anhydrase CHEMBL6185 | Ki | 7.64 | 7.64 | 22.8 | 1 |
| Carbonic anhydrase CHEMBL5337 | Ki | 7.47 | 7.47 | 34.1 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.79 | 6.79 | 164.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.64 | 6.64 | 229.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 2.8 | nM | 8.55 | Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prio... | 26840366 |
| Carbonic anhydrase 9 | Ki | = | 4.9 | nM | 8.31 | Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior... | 26840366 |
| Carbonic anhydrase | Ki | = | 22.8 | nM | 7.64 | Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expres... | 26951893 |
| Carbonic anhydrase | Ki | = | 34.1 | nM | 7.47 | Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expres... | 26951893 |
| Carbonic anhydrase 2 | Ki | = | 164.0 | nM | 6.79 | Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia co... | 26951893 |
| Carbonic anhydrase 1 | Ki | = | 229.0 | nM | 6.64 | Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia co... | 26951893 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26951893 | 10.1016/j.bmc.2016.02.036 | Unchecked | 3 |
| 26951893 | 10.1016/j.bmc.2016.02.036 | Carbonic anhydrase | 2 |
| 26840366 | 10.1016/j.ejmech.2016.01.030 | Carbonic anhydrase 9 | 1 |
| 26840366 | 10.1016/j.ejmech.2016.01.030 | Carbonic anhydrase 12 | 1 |
| 26951893 | 10.1016/j.bmc.2016.02.036 | Carbonic anhydrase 1 | 1 |
| 26951893 | 10.1016/j.bmc.2016.02.036 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine