Compound Detail
CHEMBL3337769
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CCCC(CCC)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(=O)C(CCC)CCC)[C@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL3337769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSARRDATMUWTTF-OJUMFBKSSA-N |
6
Targets
7
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
3.94
ALogP
11
HBA
2
HBD
151.7
PSA (Ų)
0.34
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.79 | 4.525 | 16300.0 | 2 |
| HuT78 CHEMBL613978 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.29 | 4.29 | 51900.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.26 | 4.26 | 54600.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.26 | 4.26 | 54400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.24 | 4.24 | 57800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 72.0 | hr | - |
| T1/2 | 72.0 | hr | Bos taurus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 16300.0 | nM | 4.79 | Growth inhibition of human HL60 cells after 48 hrs by MTT assay | 25304896 |
| HuT78 | IC50 | = | 30000.0 | nM | 4.52 | Growth inhibition of human HUT78 cells after 48 hrs by MTT assay | 25304896 |
| K562 | IC50 | = | 51900.0 | nM | 4.29 | Growth inhibition of human K562 cells after 48 hrs by MTT assay | 25304896 |
| HT-29 | IC50 | = | 54600.0 | nM | 4.26 | Growth inhibition of human HT-29 cells after 48 hrs by MTT assay | 25304896 |
| HeLa | IC50 | = | 54400.0 | nM | 4.26 | Growth inhibition of human HeLa cells after 48 hrs by MTT assay | 25304896 |
| NON-PROTEIN TARGET | IC50 | = | 55100.0 | nM | 4.26 | Growth inhibition of human Caco2 cells after 48 hrs by MTT assay | 25304896 |
| MCF7 | IC50 | = | 57800.0 | nM | 4.24 | Growth inhibition of human MCF7 cells after 48 hrs by MTT assay | 25304896 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25304896 | 10.1016/j.bmcl.2014.09.046 | HL-60 | 5 |
| 25304896 | 10.1016/j.bmcl.2014.09.046 | NON-PROTEIN TARGET | 2 |
| 25304896 | 10.1016/j.bmcl.2014.09.046 | Histone deacetylase | 2 |
| 25304896 | 10.1016/j.bmcl.2014.09.046 | Ribonucleotide reductase | 2 |
| 25304896 | 10.1016/j.bmcl.2014.09.046 | K562 | 1 |
| 25304896 | 10.1016/j.bmcl.2014.09.046 | HuT78 | 1 |
| 25304896 | 10.1016/j.bmcl.2014.09.046 | HT-29 | 1 |
| 25304896 | 10.1016/j.bmcl.2014.09.046 | MCF7 | 1 |
| 25304896 | 10.1016/j.bmcl.2014.09.046 | HeLa | 1 |
| 25304896 | 10.1016/j.bmcl.2014.09.046 | No relevant target | 1 |
| 25304896 | 10.1016/j.bmcl.2014.09.046 | Serum | 1 |
Data from ChEMBL 36 via Core Engine