Compound Detail
CHEMBL4127284
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C/C(=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C/[C@@H](O)C/C=C(\C)C(=O)C[C@H](O)[C@@H](C)/C=C/C=C\C=C/C(=O)Nc1c(Cl)c(O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)c2cc(O)c(C)cc2c1O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4127284 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQWNHRGKFQAPGU-SJEHKEGLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
872.4
MW (Da)
4.90
ALogP
13
HBA
10
HBD
263.8
PSA (Ų)
0.04
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.04
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 91400.0 | nM | 4.04 | Antiproliferative activity against human HL60 cells after 48 hrs by EZ-Cytox cel... | 28406643 |
| SW480 | IC50 | = | 94300.0 | nM | 4.03 | Antiproliferative activity against human SW480 cells after 48 hrs by MTT assay | 28406643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28406643 | 10.1021/acs.jnatprod.6b01059 | HeLa | 1 |
| 28406643 | 10.1021/acs.jnatprod.6b01059 | MDA-MB-231 | 1 |
| 28406643 | 10.1021/acs.jnatprod.6b01059 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 28406643 | 10.1021/acs.jnatprod.6b01059 | SW480 | 1 |
| 28406643 | 10.1021/acs.jnatprod.6b01059 | HL-60 | 1 |
| 28406643 | 10.1021/acs.jnatprod.6b01059 | U2OS | 1 |
Data from ChEMBL 36 via Core Engine