Compound Detail
CHEMBL1161970
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O=C(Nc1ccc2c(O)c(/N=N/c3ccc(C(=O)O)cc3)c(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)c(/N=N/c3ccc(C(=O)O)cc3)c(S(=O)(=O)O)cc2c1
Basic Information
| ChEMBL ID | CHEMBL1161970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMIJIYVKKKOTGP-QYGUTFKISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
800.7
MW (Da)
7.77
ALogP
13
HBA
8
HBD
314.4
PSA (Ų)
0.05
QED
4
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 390.0 | nM | 6.41 | Inhibition of HIV1 reverse transcriptase | 17608468 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of HIV1 integrase expressed in Escherichia coli BL21 (DE3) | 17608468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17608468 | 10.1021/jm070512p | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 17608468 | 10.1021/jm070512p | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine