Compound Detail
CHEMBL4747126
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CC(C)Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc12
Basic Information
| ChEMBL ID | CHEMBL4747126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFYLADBQGNFSOV-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
607.7
MW (Da)
5.31
ALogP
7
HBA
5
HBD
151.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.68 | 8.465 | 2.1 | 2 |
| MV4-11 CHEMBL613835 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.22 | 7.22 | 59.7 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 5.84 | 5.84 | 1440.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 2.1 | nM | 8.68 | Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,... | 33077265 |
| Bromodomain-containing protein 4 | IC50 | = | 5.6 | nM | 8.25 | Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,... | 33077265 |
| MV4-11 | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against human MV4-11 cells assessed as cell viability... | 33077265 |
| Histone deacetylase 1 | IC50 | = | 59.7 | nM | 7.22 | Inhibition of HDAC1 (unknown origin) by fluorescence based assay | 33077265 |
| Histone deacetylase 3 | IC50 | = | 1440.5 | nM | 5.84 | Inhibition of HDAC3 (unknown origin) by fluorescence based assay | 33077265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33077265 | 10.1016/j.ejmech.2020.112868 | Bromodomain-containing protein 4 | 3 |
| 33077265 | 10.1016/j.ejmech.2020.112868 | MV4-11 | 3 |
| 33077265 | 10.1016/j.ejmech.2020.112868 | Histone deacetylase 1 | 2 |
| 33077265 | 10.1016/j.ejmech.2020.112868 | Histone deacetylase 3 | 1 |
| 33077265 | 10.1016/j.ejmech.2020.112868 | Histone deacetylase 4 | 1 |
| 33077265 | 10.1016/j.ejmech.2020.112868 | Histone deacetylase 8 | 1 |
| 33077265 | 10.1016/j.ejmech.2020.112868 | Histone deacetylase 11 | 1 |
Data from ChEMBL 36 via Core Engine