Compound Detail
CHEMBL227675
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O=C(O)c1cccc(-c2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)o2)c1
Basic Information
| ChEMBL ID | CHEMBL227675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEWAZKJPAXDZDV-WQRHYEAKSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
6.07
ALogP
5
HBA
1
HBD
70.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.68
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.68 | 6.65 | 21.0 | 2 |
| Enoyl-acyl-carrier protein reductase CHEMBL4150 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 21.0 | nM | 7.68 | Antiviral activity against HIV1 3B infected in human MT2 cells assessed as inhib... | 21190369 |
| Human immunodeficiency virus 1 | EC50 | = | 2380.0 | nM | 5.62 | Antiviral activity against HIV1 isolate 92US657 infected in human MT2 cells asse... | 21190369 |
| Enoyl-acyl-carrier protein reductase | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in... | 17477517 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17477517 | 10.1021/jm061257w | Enoyl-acyl-carrier protein reductase | 3 |
| 21190369 | 10.1021/jm101014v | Human immunodeficiency virus 1 | 2 |
| 21190369 | 10.1021/jm101014v | MT2 | 1 |
| 21190369 | 10.1021/jm101014v | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine