Compound Detail
CHEMBL4636452
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Basic Information
| ChEMBL ID | CHEMBL4636452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGKUMULSZZUXMU-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
2.97
ALogP
9
HBA
4
HBD
157.9
PSA (Ų)
0.20
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.67 | 4.67 | 21400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.08 | 4.08 | 83340.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.05 | 4.05 | 88460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 preincu... | 32061484 |
| Histone deacetylase 1 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate preincuba... | 32061484 |
| MDA-MB-231 | IC50 | = | 21400.0 | nM | 4.67 | Antiproliferative activity in human MDA-MB-231 cells assessed as inhibition of c... | 32061484 |
| MCF7 | IC50 | = | 83340.0 | nM | 4.08 | Antiproliferative activity in human MCF7 cells assessed as inhibition of cell vi... | 32061484 |
| A549 | IC50 | = | 88460.0 | nM | 4.05 | Antiproliferative activity in human A549 cells assessed as inhibition of cell vi... | 32061484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32061484 | 10.1016/j.bmc.2020.115345 | MDA-MB-231 | 7 |
| 32061484 | 10.1016/j.bmc.2020.115345 | Signal transducer and activator of transcription 3 | 5 |
| 32061484 | 10.1016/j.bmc.2020.115345 | Histone deacetylase 1 | 2 |
| 32061484 | 10.1016/j.bmc.2020.115345 | Histone deacetylase 6 | 2 |
| 32061484 | 10.1016/j.bmc.2020.115345 | Histone deacetylase 8 | 1 |
| 32061484 | 10.1016/j.bmc.2020.115345 | A549 | 1 |
| 32061484 | 10.1016/j.bmc.2020.115345 | MCF7 | 1 |
| 32061484 | 10.1016/j.bmc.2020.115345 | Vero | 1 |
Data from ChEMBL 36 via Core Engine