Compound Detail
CHEMBL3416230
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Basic Information
| ChEMBL ID | CHEMBL3416230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWIBHZKMPHHIQW-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
411.4
MW (Da)
3.50
ALogP
7
HBA
2
HBD
114.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.46
Ki 2 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.97 | 7.97 | 10.8 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.49 | 7.49 | 32.1 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.46 | 4.46 | 34500.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.22 | 4.22 | 59660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 10.76 | nM | 7.97 | Inhibition of human membrane associated form of carbonic anhydrase-12 assessed a... | 25912674 |
| Carbonic anhydrase 9 | Ki | = | 32.09 | nM | 7.49 | Inhibition of human membrane associated form of carbonic anhydrase-9 assessed as... | 25912674 |
| MCF7 | IC50 | = | 34500.0 | nM | 4.46 | Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B assay | 25912674 |
| A549 | IC50 | = | 59660.0 | nM | 4.22 | Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay | 25912674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25912674 | 10.1016/j.ejmech.2015.04.033 | Carbonic anhydrase 1 | 1 |
| 25912674 | 10.1016/j.ejmech.2015.04.033 | A549 | 1 |
| 25912674 | 10.1016/j.ejmech.2015.04.033 | MCF7 | 1 |
| 25912674 | 10.1016/j.ejmech.2015.04.033 | Carbonic anhydrase 2 | 1 |
| 25912674 | 10.1016/j.ejmech.2015.04.033 | Carbonic anhydrase 9 | 1 |
| 25912674 | 10.1016/j.ejmech.2015.04.033 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine