Compound Detail
CHEMBL4091108
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Basic Information
| ChEMBL ID | CHEMBL4091108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZCJQCUNQFZSCL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
2.68
ALogP
5
HBA
2
HBD
95.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 8.05 | 8.05 | 8.9 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.37 | 7.37 | 43.2 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.75 | 5.75 | 1771.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 7 | Ki | = | 8.9 | nM | 8.05 | Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior... | 28253618 |
| Carbonic anhydrase 2 | Ki | = | 43.2 | nM | 7.37 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior... | 28253618 |
| Carbonic anhydrase 1 | Ki | = | 1771.0 | nM | 5.75 | Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior... | 28253618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28253618 | 10.1021/acs.jmedchem.6b01804 | Carbonic anhydrase 1 | 1 |
| 28253618 | 10.1021/acs.jmedchem.6b01804 | Carbonic anhydrase 2 | 1 |
| 28253618 | 10.1021/acs.jmedchem.6b01804 | Carbonic anhydrase 7 | 1 |
| 28253618 | 10.1021/acs.jmedchem.6b01804 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine