Compound Detail
CHEMBL4099836
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Basic Information
| ChEMBL ID | CHEMBL4099836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDLRTSLTGWUYMU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
2.40
ALogP
5
HBA
1
HBD
99.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.04 | 7.04 | 90.3 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.52 | 6.52 | 301.2 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.1 | 6.1 | 802.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.14 | 5.14 | 7214.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 90.3 | nM | 7.04 | Inhibition of human CA12 pre-incubated for 10 mins by stopped-flow CO2 hydrase a... | 28789908 |
| Carbonic anhydrase 9 | Ki | = | 301.2 | nM | 6.52 | Inhibition of human CA9 pre-incubated for 10 mins by stopped-flow CO2 hydrase as... | 28789908 |
| Carbonic anhydrase 2 | Ki | = | 802.0 | nM | 6.1 | Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase as... | 28789908 |
| Carbonic anhydrase 1 | Ki | = | 7214.0 | nM | 5.14 | Inhibition of human CA1 pre-incubated for 10 mins by stopped-flow CO2 hydrase as... | 28789908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28789908 | 10.1016/j.bmc.2017.07.056 | Carbonic anhydrase 1 | 1 |
| 28789908 | 10.1016/j.bmc.2017.07.056 | Carbonic anhydrase 2 | 1 |
| 28789908 | 10.1016/j.bmc.2017.07.056 | Carbonic anhydrase 9 | 1 |
| 28789908 | 10.1016/j.bmc.2017.07.056 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine