Compound Detail
CHEMBL3628709
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C#CCCC/C=C(\C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)CC)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL3628709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXNZOJGPYBTQHD-BTEYVOOESA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
839.2
MW (Da)
5.41
ALogP
7
HBA
0
HBD
138.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumor necrosis factor ligand superfamily member 11 CHEMBL3596084 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.82 | 5.82 | 1500.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 5.71 | 5.71 | 1960.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.41 | 5.41 | 3900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumor necrosis factor ligand superfamily member 11 | IC50 | = | 780.0 | nM | 6.11 | Inhibition of M-CSF/sRANKL-induced mouse BMDM differentiation into osteoclast af... | 26428873 |
| HL-60 | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against human HL60 cells assessed as growth inhibition after 72 hrs... | 26428873 |
| HL-60 | IC50 | = | 1500.0 | nM | 5.82 | Antiproliferative activity against human HL60 cells incubated for 72 hrs by MTT ... | 32031378 |
| ADMET | IC50 | = | 1960.0 | nM | 5.71 | Cytotoxicity against mouse BMDM assessed as growth inhibition after 72 hrs by MT... | 26428873 |
| HeLa | IC50 | = | 3900.0 | nM | 5.41 | Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... | 26428873 |
| HeLa | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human HeLa cells incubated for 72 hrs by MTT ... | 32031378 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26428873 | 10.1016/j.bmcl.2015.09.044 | NON-PROTEIN TARGET | 12 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | HeLa | 3 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | HCC 2998 | 1 |
| 32031378 | 10.1021/acs.jmedchem.9b01617 | HL-60 | 1 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | A549 | 1 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | NCI-H460 | 1 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | NCI-H522 | 1 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | NCI-H226 | 1 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | NCI-H23 | 1 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | HCT-116 | 1 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | HCT-15 | 1 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | HT-29 | 1 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | KM12 | 1 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | SNB-75 | 1 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | SF-539 | 1 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | SF-295 | 1 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | SF-268 | 1 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | U-251 | 1 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | MDA-MB-231 | 1 |
| 26428873 | 10.1016/j.bmcl.2015.09.044 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine