Compound Detail
CHEMBL3337770
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CCCC(CCC)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL3337770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBGFTSHPFCLKEF-MEQBGZRUSA-N |
1
Targets
4
Activities
2
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
1.18
ALogP
10
HBA
3
HBD
145.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.17
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.17 | 4.17 | 67100.0 | 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 | = | 67100.0 | nM | 4.17 | Growth inhibition of human HL60 cells after 48 hrs by MTT assay | 25304896 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25304896 | 10.1016/j.bmcl.2014.09.046 | Ribonucleotide reductase | 6 |
| 25304896 | 10.1016/j.bmcl.2014.09.046 | HL-60 | 4 |
| 25304896 | 10.1016/j.bmcl.2014.09.046 | NON-PROTEIN TARGET | 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 | Histone deacetylase | 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