Compound Detail
CHEMBL334946
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H]1Oc2c3c(c4c(-c5ccccc5)cc(=O)oc4c2C(=O)[C@@H]1C)OC(C)(C)C=C3
Basic Information
| ChEMBL ID | CHEMBL334946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRHQANFINIANSK-ZIAGYGMSSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
5.24
ALogP
5
HBA
0
HBD
65.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.45 | 4.45 | 35300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 8300.0 | nM | 5.08 | Antiproliferative activity against human HeLa cells after 48 hrs by CCK8 assay | 29475587 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 10000.0 | nM | 5.0 | Inhibitory concentration against HIV-1 reverse transcriptase in scintillation pr... | 7506311 |
| MOLT-4 | IC50 | = | 18000.0 | nM | 4.75 | Tested for cytotoxicity in Molt-4 cells by XTT assay | 7506311 |
| HL-60 | IC50 | = | 35300.0 | nM | 4.45 | Antiproliferative activity against human HL60 cells after 48 hrs by CCK8 assay | 29475587 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7506311 | 10.1021/jm00078a001 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 7506311 | 10.1021/jm00078a001 | MOLT-4 | 1 |
| 29475587 | 10.1016/j.bmcl.2018.02.022 | HeLa | 1 |
| 29475587 | 10.1016/j.bmcl.2018.02.022 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine