Compound Detail
CHEMBL4282471
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CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(NC(=O)CCCCC(=O)NO)cc3)n2)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4282471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DICWOTWIWZRBEQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4301483 |
| Active Moiety | CHEMBL4301483 |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.85
ALogP
7
HBA
5
HBD
145.3
PSA (Ų)
0.17
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.23 | 7.23 | 58.3 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.93 | 6.93 | 117.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.47 | 5.47 | 3350.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.49 | 4.49 | 32100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.36 | 4.36 | 43400.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.33 | 4.33 | 47300.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.18 | 4.18 | 65600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 58.3 | nM | 7.23 | Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for ... | 30243158 |
| Histone deacetylase 6 | IC50 | = | 117.0 | nM | 6.93 | Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... | 30243158 |
| Histone deacetylase 1 | IC50 | = | 3350.0 | nM | 5.47 | Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... | 30243158 |
| MDA-MB-231 | IC50 | = | 32100.0 | nM | 4.49 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 30243158 |
| MCF7 | IC50 | = | 43400.0 | nM | 4.36 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 30243158 |
| PC-3 | IC50 | = | 47300.0 | nM | 4.33 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 30243158 |
| HCT-116 | IC50 | = | 65600.0 | nM | 4.18 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 30243158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | HCT-116 | 1 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | MDA-MB-231 | 1 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | MCF7 | 1 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine