Compound Detail
CHEMBL4292408
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CN1CCN(c2ccc(Nc3nccc(-c4ccc(NC(=O)CCCCCCC(=O)NO)cc4)n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4292408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNJREHFGBXASQP-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
4.42
ALogP
8
HBA
4
HBD
122.7
PSA (Ų)
0.15
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.79 | 5.79 | 1610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... | 30243158 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 4.6 | nM | 8.34 | Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for ... | 30243158 |
| Histone deacetylase 1 | IC50 | = | 77.0 | nM | 7.11 | Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... | 30243158 |
| MDA-MB-231 | IC50 | = | 910.0 | nM | 6.04 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 30243158 |
| HCT-116 | IC50 | = | 990.0 | nM | 6.0 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 30243158 |
| PC-3 | IC50 | = | 1020.0 | nM | 5.99 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 30243158 |
| MCF7 | IC50 | = | 1610.0 | nM | 5.79 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 30243158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30243158 | 10.1016/j.ejmech.2018.09.024 | Unchecked | 7 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | HCT-116 | 5 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | MDA-MB-231 | 5 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | MCF7 | 5 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | PC-3 | 5 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | Tyrosine-protein kinase JAK2 | 1 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | Histone deacetylase 1 | 1 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | Histone deacetylase 6 | 1 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | TAMH | 1 |
Data from ChEMBL 36 via Core Engine