Compound Detail
CHEMBL1258046
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O=C(NCc1cc(Cl)cc(Cl)c1)c1nc2c(N3CCCS3(=O)=O)cc(N3CCOCC3)cn2c(=O)c1O
Basic Information
| ChEMBL ID | CHEMBL1258046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGVPVFITNZBZQA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
568.4
MW (Da)
2.01
ALogP
9
HBA
2
HBD
133.6
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.7
IC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.7 | 8.535 | 0.2 | 2 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.2 | nM | 9.7 | Antiviral activity against HIV1 NL4-3 infected in human Hut78 cells assessed as ... | 20727748 |
| Human immunodeficiency virus 1 | EC50 | = | 43.0 | nM | 7.37 | Antiviral activity against HIV1 NL4-3 infected in human Hut78 cells assessed as ... | 20727748 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 130.0 | nM | 6.89 | Inhibition of HIV1 integrase 3'-strand transfer | 20727748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20727748 | 10.1016/j.bmcl.2010.07.079 | Human immunodeficiency virus 1 | 2 |
| 20727748 | 10.1016/j.bmcl.2010.07.079 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine