Compound Detail
CHEMBL4788497
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Cn1cc(-c2cc(C(C)(C)O)ccc2Oc2ccc(F)cc2F)c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)[nH]c2c1=O
Basic Information
| ChEMBL ID | CHEMBL4788497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTZPTYMYXVFWJT-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
602.6
MW (Da)
4.88
ALogP
7
HBA
5
HBD
145.7
PSA (Ų)
0.13
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.91 | 7.515 | 12.4 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.81 | 7.81 | 15.6 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 12.4 | nM | 7.91 | Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,... | 33077265 |
| Histone deacetylase 6 | IC50 | = | 15.6 | nM | 7.81 | Inhibition of HDAC6 (unknown origin) by fluorescence based assay | 33077265 |
| Histone deacetylase 1 | IC50 | = | 74.0 | nM | 7.13 | Inhibition of HDAC1 (unknown origin) by fluorescence based assay | 33077265 |
| Bromodomain-containing protein 4 | IC50 | = | 76.7 | nM | 7.12 | Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,... | 33077265 |
| MV4-11 | IC50 | = | 190.0 | nM | 6.72 | 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 | Histone deacetylase 6 | 1 |
| 33077265 | 10.1016/j.ejmech.2020.112868 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine