Compound Detail
CHEMBL4094554
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Basic Information
| ChEMBL ID | CHEMBL4094554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSQZKIYYNMLQDH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
2.30
ALogP
5
HBA
3
HBD
107.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.29 | 7.29 | 50.7 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.23 | 7.23 | 58.5 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.09 | 5.09 | 8130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 50.7 | nM | 7.29 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior... | 28253618 |
| Carbonic anhydrase 7 | Ki | = | 58.5 | nM | 7.23 | Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior... | 28253618 |
| Carbonic anhydrase 1 | Ki | = | 8130.0 | nM | 5.09 | 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 | 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