Compound Detail
CHEMBL4096149
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Basic Information
| ChEMBL ID | CHEMBL4096149 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXXDYAJTAZFQPO-VGOFMYFVSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
4.02
ALogP
4
HBA
2
HBD
78.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.09 | 6.09 | 811.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.01 | 6.01 | 983.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.96 | 5.96 | 1102.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.7 | 5.7 | 1977.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.67 | 5.67 | 2142.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.49 | 4.49 | 32600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 811.0 | nM | 6.09 | Antiproliferative activity against human A549 cells after 48 to 72 hrs by MTT as... | 28532668 |
| Histone deacetylase 1 | IC50 | = | 983.0 | nM | 6.01 | Inhibition of recombinant human HDAC1 using a fluorogenic substrate by fluoresce... | 28532668 |
| K562 | IC50 | = | 1102.0 | nM | 5.96 | Antiproliferative activity against human K562 cells after 48 to 72 hrs by MTT as... | 28532668 |
| HCT-116 | IC50 | = | 1977.0 | nM | 5.7 | Antiproliferative activity against human HCT116 cells after 48 to 72 hrs by MTT ... | 28532668 |
| PC-3 | IC50 | = | 2142.0 | nM | 5.67 | Antiproliferative activity against human PC3 cells after 48 to 72 hrs by MTT ass... | 28532668 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 32600.0 | nM | 4.49 | Inhibition of recombinant human ERG expressed in HEK293 cells after 9 mins by pa... | 28532668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28532668 | 10.1016/j.bmcl.2017.05.026 | Histone deacetylase 1 | 3 |
| 28532668 | 10.1016/j.bmcl.2017.05.026 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28532668 | 10.1016/j.bmcl.2017.05.026 | MRC5 | 1 |
| 28532668 | 10.1016/j.bmcl.2017.05.026 | PC-3 | 1 |
| 28532668 | 10.1016/j.bmcl.2017.05.026 | K562 | 1 |
| 28532668 | 10.1016/j.bmcl.2017.05.026 | A549 | 1 |
| 28532668 | 10.1016/j.bmcl.2017.05.026 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine