Compound Detail
CHEMBL3604415
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Basic Information
| ChEMBL ID | CHEMBL3604415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXEHBGFSFKUIIG-INIZCTEOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
416.6
MW (Da)
2.43
ALogP
5
HBA
2
HBD
103.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.21 | 7.21 | 61.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.02 | 6.02 | 958.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.23 | 5.23 | 5924.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 11.0 | nM | 7.96 | Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow ... | 26264840 |
| Carbonic anhydrase 9 | Ki | = | 61.0 | nM | 7.21 | Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow C... | 26264840 |
| Carbonic anhydrase 2 | Ki | = | 958.0 | nM | 6.02 | Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow C... | 26264840 |
| Carbonic anhydrase 1 | Ki | = | 5924.0 | nM | 5.23 | Inhibition of human carbonic anhydrase-1 incubated for 15 mins by stopped-flow C... | 26264840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26264840 | 10.1016/j.bmc.2015.07.066 | Carbonic anhydrase 9 | 1 |
| 26264840 | 10.1016/j.bmc.2015.07.066 | Carbonic anhydrase 2 | 1 |
| 26264840 | 10.1016/j.bmc.2015.07.066 | Carbonic anhydrase 1 | 1 |
| 26264840 | 10.1016/j.bmc.2015.07.066 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine