Compound Detail
CHEMBL447575
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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]5NC(=O)N[C@@H]53)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL447575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEMWOGAURKWVPH-NVPCOJLESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
753.9
MW (Da)
4.36
ALogP
12
HBA
3
HBD
169.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against mouse L210 cells after 48 hrs | 18396405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18396405 | 10.1016/j.bmc.2008.03.053 | NON-PROTEIN TARGET | 1 |
| 32992133 | 10.1016/j.ejmech.2020.112830 | A549 | 1 |
| 32992133 | 10.1016/j.ejmech.2020.112830 | MCF7 | 1 |
| 32992133 | 10.1016/j.ejmech.2020.112830 | SW480 | 1 |
| 32992133 | 10.1016/j.ejmech.2020.112830 | SMMC-7721 | 1 |
| 32992133 | 10.1016/j.ejmech.2020.112830 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine