Compound Detail
CHEMBL4128526
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C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)c1C
Basic Information
| ChEMBL ID | CHEMBL4128526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIBGPNICZWZARG-LCEGTFLQSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
3.96
ALogP
9
HBA
4
HBD
130.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW480 CHEMBL612544 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.61 | 4.61 | 24800.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.56 | 4.56 | 27300.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 4.53 | 4.53 | 29600.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.46 | 4.46 | 35100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW480 | IC50 | = | 23000.0 | nM | 4.64 | Antiproliferative activity against human SW480 cells after 48 hrs by MTT assay | 28406643 |
| HL-60 | IC50 | = | 24800.0 | nM | 4.61 | Antiproliferative activity against human HL60 cells after 48 hrs by EZ-Cytox cel... | 28406643 |
| HeLa | IC50 | = | 27300.0 | nM | 4.56 | Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay | 28406643 |
| U2OS | IC50 | = | 29600.0 | nM | 4.53 | Antiproliferative activity against human U2OS cells after 48 hrs by MTT assay | 28406643 |
| MDA-MB-231 | IC50 | = | 35100.0 | nM | 4.46 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... | 28406643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28406643 | 10.1021/acs.jnatprod.6b01059 | HeLa | 4 |
| 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