Compound Detail
CHEMBL231072
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COc1c(C)cc(C(=CCCCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)SC
Basic Information
| ChEMBL ID | CHEMBL231072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBMAVTQEWZZBBZ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
6.47
ALogP
9
HBA
0
HBD
91.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.89
IC50 1 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.89 | 5.775 | 1300.0 | 2 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.267 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1300.0 | nM | 5.89 | Antiviral activity against HIV1 3B in human MT4 cells by XTT assay | 17803290 |
| Human immunodeficiency virus 1 | EC50 | = | 2200.0 | nM | 5.66 | Antiviral activity against HIV1 RF in human CEM-SS cells by XTT assay | 17803290 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of HIV1 reverse transcriptase | 17803290 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17803290 | 10.1021/jm070382k | Human immunodeficiency virus 1 | 4 |
| 17803290 | 10.1021/jm070382k | Human immunodeficiency virus 2 | 1 |
| 17803290 | 10.1021/jm070382k | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 17803290 | 10.1021/jm070382k | CEM-SS | 1 |
| 17803290 | 10.1021/jm070382k | MT4 | 1 |
| 17803290 | 10.1021/jm070382k | Plasma | 1 |
Data from ChEMBL 36 via Core Engine