Compound Detail
CHEMBL240752
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NC(=O)NN=C1c2cc(S(=O)(=O)NCc3ccco3)ccc2-c2ccc(S(=O)(=O)NCc3ccco3)cc21
Basic Information
| ChEMBL ID | CHEMBL240752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZPRANADNUMFLG-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
2.23
ALogP
8
HBA
4
HBD
186.1
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.7
EC50 1 meas. best 5.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 5.93 | 5.93 | 1184.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.7 | 4.37 | 20000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 1184.0 | nM | 5.93 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of HIV1 integrase strand transfer activity | 17502148 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 92000.0 | nM | 4.04 | Inhibition of HIV1 integrase 3'-end processing activity | 17502148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17502148 | 10.1016/j.bmc.2007.04.041 | Human immunodeficiency virus type 1 integrase | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
Data from ChEMBL 36 via Core Engine