Compound Detail
CHEMBL3984047
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Basic Information
| ChEMBL ID | CHEMBL3984047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBNGVMNBBLPZIR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
182.2
MW (Da)
0.64
ALogP
3
HBA
1
HBD
58.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.12 | 7.12 | 76.1 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.94 | 6.94 | 116.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.42 | 6.42 | 378.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.9 | 4.9 | 12600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 76.1 | nM | 7.12 | Inhibition of human recombinant carbonic anhydrase-12 preincubated for 6 hrs by ... | 27939347 |
| Carbonic anhydrase 9 | Ki | = | 116.0 | nM | 6.94 | Inhibition of human recombinant carbonic anhydrase-9 preincubated for 6 hrs by s... | 27939347 |
| Carbonic anhydrase 2 | Ki | = | 378.0 | nM | 6.42 | Inhibition of human recombinant carbonic anhydrase-2 preincubated for 6 hrs by s... | 27939347 |
| Carbonic anhydrase 1 | Ki | = | 12600.0 | nM | 4.9 | Inhibition of human recombinant carbonic anhydrase-1 preincubated for 6 hrs by s... | 27939347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27939347 | 10.1016/j.bmc.2016.11.039 | Carbonic anhydrase 12 | 1 |
| 27939347 | 10.1016/j.bmc.2016.11.039 | Carbonic anhydrase 9 | 1 |
| 27939347 | 10.1016/j.bmc.2016.11.039 | Carbonic anhydrase 2 | 1 |
| 27939347 | 10.1016/j.bmc.2016.11.039 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine