Compound Detail
CHEMBL2430031
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CC[C@H]1O[C@@H](O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2430031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVZJSSFXXNLBHY-LNBDOPGKSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
911.1
MW (Da)
2.76
ALogP
15
HBA
9
HBD
254.5
PSA (Ų)
0.12
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.23 | 5.23 | 5870.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.21 | 5.21 | 6130.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.03 | 5.03 | 9360.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.93 | 4.93 | 11670.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.91 | 4.91 | 12230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 5870.0 | nM | 5.23 | Cytotoxicity against human U87MG cells assessed as cell viability after 72 hrs b... | 23992864 |
| HL-60 | IC50 | = | 6130.0 | nM | 5.21 | Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... | 23992864 |
| HeLa | IC50 | = | 9360.0 | nM | 5.03 | Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... | 23992864 |
| A549 | IC50 | = | 11670.0 | nM | 4.93 | Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... | 23992864 |
| HepG2 | IC50 | = | 12230.0 | nM | 4.91 | Cytotoxicity against human HepG2 cells assessed as cell viability after 72 hrs b... | 23992864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23992864 | 10.1016/j.bmcl.2013.08.006 | NON-PROTEIN TARGET | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | HeLa | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | A549 | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | HL-60 | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine