Compound Detail
CHEMBL1957187
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Basic Information
| ChEMBL ID | CHEMBL1957187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPGFTURWEBMLSG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
4.36
ALogP
3
HBA
2
HBD
71.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.21 | 6.21 | 610.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.19 | 6.19 | 640.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.41 | 4.41 | 38800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 610.0 | nM | 6.21 | Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration ... | 22377674 |
| Carbonic anhydrase 12 | Ki | = | 640.0 | nM | 6.19 | Inhibition of human carbonic anhydrase 12 after 6 hrs by stop-flow CO2 hydration... | 22377674 |
| Carbonic anhydrase 1 | Ki | = | 38800.0 | nM | 4.41 | Inhibition of human carbonic anhydrase 1 after 6 hrs by stop-flow CO2 hydration ... | 22377674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22377674 | 10.1016/j.bmc.2012.02.014 | Carbonic anhydrase 1 | 1 |
| 22377674 | 10.1016/j.bmc.2012.02.014 | Carbonic anhydrase 2 | 1 |
| 22377674 | 10.1016/j.bmc.2012.02.014 | Carbonic anhydrase 9 | 1 |
| 22377674 | 10.1016/j.bmc.2012.02.014 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine