Compound Detail
CHEMBL407420
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Basic Information
| ChEMBL ID | CHEMBL407420 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFXSOCIVBSOYHR-UHFFFAOYSA-N |
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
3.24
ALogP
6
HBA
3
HBD
97.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.1 | 6.01 | 800.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.93 | 5.93 | 1170.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.75 | 5.065 | 1800.0 | 2 |
| SW-620 CHEMBL612262 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.47 | 5.47 | 3360.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of human HepG2 cells | 18247554 |
| HCT-116 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of human HCT116 cells | 18247554 |
| Histone deacetylase 1 | IC50 | = | 1170.0 | nM | 5.93 | Inhibition of HDAC1 | 22321215 |
| HCT-116 | IC50 | = | 1200.0 | nM | 5.92 | Antiproliferative activity against human HCT116 cells after 3 days by WST-1 assa... | 22321215 |
| Unchecked | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of HDAC | 18247554 |
| SW-620 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of human SW620 cells | 18247554 |
| Histone deacetylase 2 | IC50 | = | 3360.0 | nM | 5.47 | Inhibition of HDAC2 | 22321215 |
| SK-BR-3 | IC50 | = | 3500.0 | nM | 5.46 | Antiproliferative activity against human SKBR3 cells | 18247554 |
| MCF7 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of human MCF7 cells | 18247554 |
| A549 | IC50 | = | 20000.0 | nM | 4.7 | Antiproliferative activity against human A549 cells | 18247554 |
| Unchecked | IC50 | = | 41700.0 | nM | 4.38 | Inhibition of human CCD1059SK cells | 18247554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18247554 | 10.1021/jm7011408 | Unchecked | 2 |
| 18247554 | 10.1021/jm7011408 | A549 | 1 |
| 18247554 | 10.1021/jm7011408 | SK-BR-3 | 1 |
| 18247554 | 10.1021/jm7011408 | MCF7 | 1 |
| 18247554 | 10.1021/jm7011408 | HCT-116 | 1 |
| 18247554 | 10.1021/jm7011408 | HepG2 | 1 |
| 18247554 | 10.1021/jm7011408 | SW-620 | 1 |
| 22321215 | 10.1016/j.bmcl.2012.01.053 | HCT-116 | 1 |
| 22321215 | 10.1016/j.bmcl.2012.01.053 | Histone deacetylase 1 | 1 |
| 22321215 | 10.1016/j.bmcl.2012.01.053 | Histone deacetylase 2 | 1 |
| 22321215 | 10.1016/j.bmcl.2012.01.053 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine