Compound Detail
CHEMBL4780827
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Basic Information
| ChEMBL ID | CHEMBL4780827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEHNRHQCNRVORU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
2.28
ALogP
9
HBA
3
HBD
125.6
PSA (Ų)
0.24
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.44 | 5.44 | 3640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 4.4 | nM | 8.36 | Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as subst... | 29360358 |
| MV4-11 | IC50 | = | 80.0 | nM | 7.1 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 29360358 |
| PC-3 | IC50 | = | 3640.0 | nM | 5.44 | Antiproliferative activity against human PC-3 cells assessed as reduction in cel... | 29360358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29360358 | 10.1021/acs.jmedchem.7b01465 | Unchecked | 2 |
| 29360358 | 10.1021/acs.jmedchem.7b01465 | Histone deacetylase 1 | 1 |
| 29360358 | 10.1021/acs.jmedchem.7b01465 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 29360358 | 10.1021/acs.jmedchem.7b01465 | MV4-11 | 1 |
| 29360358 | 10.1021/acs.jmedchem.7b01465 | PC-3 | 1 |
| 29360358 | 10.1021/acs.jmedchem.7b01465 | Histone deacetylase | 1 |
| 29360358 | 10.1021/acs.jmedchem.7b01465 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine