Compound Detail
CHEMBL5185340
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C=C(C)c1ccc(OC(C)C)c(-c2cn(C)c(=O)c3[nH]c(C(=O)NCc4ccc(C(=O)NCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL5185340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVJXUCIJZAVROI-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
825.9
MW (Da)
5.31
ALogP
10
HBA
5
HBD
200.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.0 | 6.965 | 100.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 27.0 | nM | 7.57 | Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by CC... | 35395439 |
| Bromodomain-containing protein 4 | IC50 | = | 100.53 | nM | 7.0 | Inhibition of BRD4-BD2 (unknown origin) preincubated for 30 mins followed by sub... | 35395439 |
| Bromodomain-containing protein 4 | IC50 | = | 118.6 | nM | 6.93 | Inhibition of BRD4-BD1 (unknown origin) preincubated for 30 mins followed by sub... | 35395439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35395439 | 10.1016/j.ejmech.2022.114259 | Bromodomain-containing protein 4 | 6 |
| 35395439 | 10.1016/j.ejmech.2022.114259 | MV4-11 | 3 |
Data from ChEMBL 36 via Core Engine