Compound Detail
CHEMBL91609
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Basic Information
| ChEMBL ID | CHEMBL91609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWNMORIHKRROGW-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
15
Publications
1
Known Names
Molecular Properties
259.7
MW (Da)
2.46
ALogP
2
HBA
2
HBD
57.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| H9 CHEMBL614806 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Protein Tat CHEMBL4609 | IC50 | 5.4 | 5.4 | 4000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Tat-induced HIV1 LTR transactivation | 18926711 |
| Human immunodeficiency virus 1 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of HIV replication in H9 cells. | 7650672 |
| H9 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of HIV-1 replication in H9 cells infected with three different concen... | 8410982 |
| Protein Tat | IC50 | = | 4000.0 | nM | 5.4 | The compound was tested for inhibition of HIV-1 replication in SW480 cells using... | 7650672 |
| Protein Tat | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of HIV-1 nuclear regulatory protein Tat | 8410982 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31476112 | 10.15252/emmm.201809930 | Runt-related transcription factor 1 | 5 |
| 7650672 | 10.1021/jm00017a003 | Protein Tat | 1 |
| 7650672 | 10.1021/jm00017a003 | Human immunodeficiency virus 1 | 1 |
| 7650672 | 10.1021/jm00017a003 | ADMET | 1 |
| 8410982 | 10.1021/jm00070a014 | Protein Tat | 1 |
| 8410982 | 10.1021/jm00070a014 | H9 | 1 |
| 8410982 | 10.1021/jm00070a014 | ADMET | 1 |
| 18926711 | 10.1016/j.bmc.2008.09.059 | Unchecked | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
Data from ChEMBL 36 via Core Engine