Compound Detail
CHEMBL4745135
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(-c2cn(C)c(=O)c3[nH]c(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)cc1
Basic Information
| ChEMBL ID | CHEMBL4745135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHOCOFJBWLHCTN-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
4.31
ALogP
6
HBA
4
HBD
131.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.39 | 7.3 | 40.5 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.33 | 7.33 | 46.8 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 40.5 | nM | 7.39 | Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,... | 33077265 |
| Histone deacetylase 1 | IC50 | = | 46.8 | nM | 7.33 | Inhibition of HDAC1 (unknown origin) by fluorescence based assay | 33077265 |
| Bromodomain-containing protein 4 | IC50 | = | 61.2 | nM | 7.21 | Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,... | 33077265 |
| MV4-11 | IC50 | = | 320.0 | nM | 6.5 | Antiproliferative activity against human MV4-11 cells assessed as cell viability... | 33077265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33077265 | 10.1016/j.ejmech.2020.112868 | Bromodomain-containing protein 4 | 2 |
| 33077265 | 10.1016/j.ejmech.2020.112868 | Histone deacetylase 1 | 1 |
| 33077265 | 10.1016/j.ejmech.2020.112868 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine