Compound Detail
CHEMBL2443198
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Basic Information
| ChEMBL ID | CHEMBL2443198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQSDZUHDXPHIEP-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
401.9
MW (Da)
2.00
ALogP
6
HBA
2
HBD
123.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 6 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Kd | 8.0 | 8.0 | 10.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Kd | 7.3 | 7.3 | 50.0 | 1 |
| Carbonic anhydrase 13 CHEMBL3912 | Kd | 7.08 | 7.08 | 83.3 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Kd | 6.96 | 6.96 | 111.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Kd | 6.6 | 6.6 | 250.0 | 1 |
| Carbonic anhydrase 6 CHEMBL3025 | Kd | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Kd | = | 10.0 | nM | 8.0 | Binding affinity to human recombinant carbonic anhydrase 1 expressed in Escheric... | 24103428 |
| Carbonic anhydrase 7 | Kd | = | 50.0 | nM | 7.3 | Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assa... | 24103428 |
| Carbonic anhydrase 13 | Kd | = | 83.3 | nM | 7.08 | Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift ass... | 24103428 |
| Carbonic anhydrase 2 | Kd | = | 111.0 | nM | 6.96 | Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assa... | 24103428 |
| Carbonic anhydrase 12 | Kd | = | 250.0 | nM | 6.6 | Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift ass... | 24103428 |
| Carbonic anhydrase 6 | Kd | = | 4500.0 | nM | 5.35 | Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escheric... | 24103428 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24103428 | 10.1016/j.bmc.2013.09.029 | Unchecked | 5 |
| 24103428 | 10.1016/j.bmc.2013.09.029 | Carbonic anhydrase 13 | 1 |
| 24103428 | 10.1016/j.bmc.2013.09.029 | Carbonic anhydrase 12 | 1 |
| 24103428 | 10.1016/j.bmc.2013.09.029 | Carbonic anhydrase 7 | 1 |
| 24103428 | 10.1016/j.bmc.2013.09.029 | Carbonic anhydrase 6 | 1 |
| 24103428 | 10.1016/j.bmc.2013.09.029 | Carbonic anhydrase 2 | 1 |
| 24103428 | 10.1016/j.bmc.2013.09.029 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine