Compound Detail
CHEMBL1412565
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Basic Information
| ChEMBL ID | CHEMBL1412565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDEQICJHJBGISZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
272.3
MW (Da)
1.71
ALogP
3
HBA
3
HBD
66.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.47 | 7.47 | 34.1 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.5 | 6.5 | 317.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Ki | = | 34.1 | nM | 7.47 | Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing ... | 26520662 |
| Carbonic anhydrase 9 | Ki | = | 317.0 | nM | 6.5 | Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing ... | 26520662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24513049 | 10.1016/j.bmcl.2014.01.060 | Candida | 7 |
| 24513049 | 10.1016/j.bmcl.2014.01.060 | ADMET | 2 |
| 26520662 | 10.1016/j.bmcl.2015.10.021 | Carbonic anhydrase 9 | 2 |
| 24513049 | 10.1016/j.bmcl.2014.01.060 | A549 | 1 |
| 24513049 | 10.1016/j.bmcl.2014.01.060 | HepG2 | 1 |
| 24513049 | 10.1016/j.bmcl.2014.01.060 | Candida albicans | 1 |
| 24513049 | 10.1016/j.bmcl.2014.01.060 | Candida parapsilosis | 1 |
| 24513049 | 10.1016/j.bmcl.2014.01.060 | Candida tropicalis | 1 |
| 26520662 | 10.1016/j.bmcl.2015.10.021 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine