Compound Detail
CHEMBL3416240
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O=C1N=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S/C1=C/c1coc2ccccc2c1=O
Basic Information
| ChEMBL ID | CHEMBL3416240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPWWWBGKRQPFGQ-DEDYPNTBSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
4.07
ALogP
8
HBA
2
HBD
130.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.59
IC50 1 meas. best 4.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.59 | 7.59 | 25.6 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.26 | 6.26 | 546.5 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.97 | 5.97 | 1064.6 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.33 | 4.33 | 47100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 25.58 | nM | 7.59 | Inhibition of human membrane associated form of carbonic anhydrase-9 assessed as... | 25912674 |
| Carbonic anhydrase 12 | Ki | = | 546.55 | nM | 6.26 | Inhibition of human membrane associated form of carbonic anhydrase-12 assessed a... | 25912674 |
| Carbonic anhydrase 2 | Ki | = | 1064.56 | nM | 5.97 | Inhibition of human cytosolic form of carbonic anhydrase-2 assessed as CO2 hydra... | 25912674 |
| MCF7 | IC50 | = | 47100.0 | nM | 4.33 | Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B assay | 25912674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 1 | 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