Compound Detail
CHEMBL4099138
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NS(=O)(=O)c1ccc(CC/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(F)cc43)S2)cc1
Basic Information
| ChEMBL ID | CHEMBL4099138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGWYOHVFBAVTAT-NXVVXOECSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
1.60
ALogP
6
HBA
3
HBD
130.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.01
IC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.01 | 8.01 | 9.7 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.6 | 6.6 | 249.3 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 6.57 | 6.57 | 270.2 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.54 | 6.54 | 287.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 6.46 | 6.46 | 347.5 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.05 | 6.05 | 899.4 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.43 | 5.43 | 3670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 9.7 | nM | 8.01 | Inhibition of human recombinant carbonic anhydrase 12 by stopped flow CO2 hydrat... | 31629164 |
| Carbonic anhydrase 2 | Ki | = | 249.3 | nM | 6.6 | Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior... | 28109946 |
| Carbonic anhydrase 4 | Ki | = | 270.2 | nM | 6.57 | Inhibition of human recombinant carbonic anhydrase 4 incubated for 15 mins prior... | 28109946 |
| Carbonic anhydrase 9 | Ki | = | 287.0 | nM | 6.54 | Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydrati... | 31629164 |
| Carbonic anhydrase 7 | Ki | = | 347.5 | nM | 6.46 | Inhibition of human recombinant carbonic anhydrase 7 incubated for 15 mins prior... | 28109946 |
| Carbonic anhydrase 1 | Ki | = | 899.4 | nM | 6.05 | Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior... | 28109946 |
| HCT-116 | IC50 | = | 3670.0 | nM | 5.43 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 34530384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28109946 | 10.1016/j.ejmech.2017.01.017 | Carbonic anhydrase 1 | 1 |
| 28109946 | 10.1016/j.ejmech.2017.01.017 | Carbonic anhydrase 2 | 1 |
| 28109946 | 10.1016/j.ejmech.2017.01.017 | Carbonic anhydrase 4 | 1 |
| 28109946 | 10.1016/j.ejmech.2017.01.017 | Carbonic anhydrase 7 | 1 |
| 31629164 | 10.1016/j.ejmech.2019.111768 | Carbonic anhydrase 12 | 1 |
| 31629164 | 10.1016/j.ejmech.2019.111768 | Carbonic anhydrase 9 | 1 |
| 34530384 | 10.1016/j.ejmech.2021.113837 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine