Compound Detail
CHEMBL3416247
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
NS(=O)(=O)c1ccc(N2C(=O)/C(=C/c3coc4ccccc4c3=O)N=C2c2ccc(Cl)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3416247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCJVQVZTTOQYQU-BKUYFWCQSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
505.9
MW (Da)
3.93
ALogP
6
HBA
1
HBD
123.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.21
IC50 2 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.74 | 7.74 | 18.4 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.14 | 6.14 | 722.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.86 | 4.86 | 13770.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.61 | 4.61 | 24310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 6.24 | nM | 8.21 | Inhibition of human membrane associated form of carbonic anhydrase-12 assessed a... | 25912674 |
| Carbonic anhydrase 9 | Ki | = | 18.39 | nM | 7.74 | Inhibition of human membrane associated form of carbonic anhydrase-9 assessed as... | 25912674 |
| Carbonic anhydrase 2 | Ki | = | 722.05 | nM | 6.14 | Inhibition of human cytosolic form of carbonic anhydrase-2 assessed as CO2 hydra... | 25912674 |
| A549 | IC50 | = | 13770.0 | nM | 4.86 | Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay | 25912674 |
| MCF7 | IC50 | = | 24310.0 | nM | 4.61 | 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