Compound Detail
CHEMBL2376811
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C=C(C)[C@@]12OC3(/C=C/C=C/CCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL2376811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOPHMXNWLMLMCT-OEPICUTDSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
614.7
MW (Da)
3.05
ALogP
10
HBA
3
HBD
144.3
PSA (Ų)
0.11
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-1080 CHEMBL614580 | IC50 | 5.34 | 5.34 | 4550.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.29 | 5.29 | 5110.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.75 | 4.75 | 17750.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.68 | 4.68 | 20800.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.64 | 4.64 | 23050.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.6 | 4.6 | 24870.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.6 | 4.6 | 25150.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 4.56 | 4.56 | 27610.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.52 | 4.52 | 29990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-1080 | IC50 | = | 4550.0 | nM | 5.34 | Cytotoxicity against human HT1080 cells after 48 hrs by MTT assay | 23558238 |
| K562 | IC50 | = | 5110.0 | nM | 5.29 | Cytotoxicity against human K562 cells after 48 hrs by MTT assay | 23558238 |
| HepG2 | IC50 | = | 17750.0 | nM | 4.75 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 23558238 |
| MCF7 | IC50 | = | 20800.0 | nM | 4.68 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 23558238 |
| A549 | IC50 | = | 23050.0 | nM | 4.64 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 23558238 |
| NON-PROTEIN TARGET | IC50 | = | 24870.0 | nM | 4.6 | Cytotoxicity against human A375-S2 cells after 48 hrs by MTT assay | 23558238 |
| HCT-116 | IC50 | = | 25150.0 | nM | 4.6 | Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay | 23558238 |
| U-937 | IC50 | = | 27610.0 | nM | 4.56 | Cytotoxicity against human U937 cells after 48 hrs by MTT assay | 23558238 |
| HL-60 | IC50 | = | 29990.0 | nM | 4.52 | Cytotoxicity against human HL60 cells after 48 hrs by MTT assay | 23558238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23558238 | 10.1016/j.bmcl.2013.03.025 | K562 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | U-937 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HL-60 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HT-1080 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | NON-PROTEIN TARGET | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | A549 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HCT-116 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HepG2 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | MCF7 | 1 |
| 23558238 | 10.1016/j.bmcl.2013.03.025 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine