Compound Detail
CHEMBL5181042
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CC(C)Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc12
Basic Information
| ChEMBL ID | CHEMBL5181042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNYTXMVDYCNZAK-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
843.9
MW (Da)
4.50
ALogP
11
HBA
6
HBD
221.0
PSA (Ų)
0.06
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 7.99 | 7.99 | 10.3 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.86 | 7.735 | 13.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 10.33 | nM | 7.99 | Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by CC... | 35395439 |
| Bromodomain-containing protein 4 | IC50 | = | 13.92 | nM | 7.86 | Inhibition of BRD4-BD2 (unknown origin) preincubated for 30 mins followed by sub... | 35395439 |
| Bromodomain-containing protein 4 | IC50 | = | 24.55 | nM | 7.61 | 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 | 5 |
| 35395439 | 10.1016/j.ejmech.2022.114259 | MV4-11 | 3 |
Data from ChEMBL 36 via Core Engine