Compound Detail
CHEMBL255525
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COc1c(C)cc(C(=CCCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)SC
Basic Information
| ChEMBL ID | CHEMBL255525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXQMFRPZBSMNLV-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
12
Publications
0
Known Names
Molecular Properties
526.7
MW (Da)
4.92
ALogP
10
HBA
0
HBD
96.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.54
IC50 2 meas. best 4.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.54 | 5.54 | 2900.0 | 2 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.17 | 4.17 | 67000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 2900.0 | nM | 5.54 | Antiviral activity against HIV1 RF in human CEM-SS cells by XTT assay | 17803290 |
| Human immunodeficiency virus 1 | EC50 | = | 2900.0 | nM | 5.54 | Antiviral activity against HIV1RF infected in human CEM-SS cells | 18083556 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 67000.0 | nM | 4.17 | Inhibition of HIV1 reverse transcriptase | 17803290 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 67000.0 | nM | 4.17 | Inhibition of HIV1 reverse transcriptase | 18083556 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17803290 | 10.1021/jm070382k | Human immunodeficiency virus 1 | 2 |
| 18083556 | 10.1016/j.bmcl.2007.11.114 | Human immunodeficiency virus 1 | 2 |
| 17803290 | 10.1021/jm070382k | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 17803290 | 10.1021/jm070382k | Human immunodeficiency virus 2 | 1 |
| 17803290 | 10.1021/jm070382k | CEM-SS | 1 |
| 17803290 | 10.1021/jm070382k | MT4 | 1 |
| 17803290 | 10.1021/jm070382k | Plasma | 1 |
| 18083556 | 10.1016/j.bmcl.2007.11.114 | Human immunodeficiency virus 2 | 1 |
| 18083556 | 10.1016/j.bmcl.2007.11.114 | Unchecked | 1 |
| 18083556 | 10.1016/j.bmcl.2007.11.114 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 18083556 | 10.1016/j.bmcl.2007.11.114 | CEM-SS | 1 |
| 18083556 | 10.1016/j.bmcl.2007.11.114 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine