Compound Detail
CHEMBL4080804
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Basic Information
| ChEMBL ID | CHEMBL4080804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONPIFYQAKCYSLL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
0.49
ALogP
6
HBA
2
HBD
108.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.07 | 8.07 | 8.6 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.98 | 7.98 | 10.5 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.09 | 7.09 | 82.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 4.4 | nM | 8.36 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior... | 28253618 |
| Carbonic anhydrase 12 | Ki | = | 8.6 | nM | 8.07 | Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prio... | 28253618 |
| Carbonic anhydrase 7 | Ki | = | 10.5 | nM | 7.98 | Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior... | 28253618 |
| Carbonic anhydrase 1 | Ki | = | 82.1 | nM | 7.09 | 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 | Mus musculus | 3 |
| 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