Compound Detail
CHEMBL5203520
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Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)[nH]c2c1=O
Basic Information
| ChEMBL ID | CHEMBL5203520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDNFGFLAUBFYEP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
686.7
MW (Da)
4.35
ALogP
9
HBA
4
HBD
171.7
PSA (Ų)
0.12
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 7.48 | 7.48 | 33.3 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.07 | 6.7 | 84.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 33.33 | nM | 7.48 | Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by CC... | 35395439 |
| Bromodomain-containing protein 4 | IC50 | = | 84.94 | nM | 7.07 | Inhibition of BRD4-BD2 (unknown origin) preincubated for 30 mins followed by sub... | 35395439 |
| Bromodomain-containing protein 4 | IC50 | = | 471.8 | nM | 6.33 | 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 | 8 |
| 35395439 | 10.1016/j.ejmech.2022.114259 | MV4-11 | 3 |
| 35395439 | 10.1016/j.ejmech.2022.114259 | Bromodomain-containing protein 2 | 2 |
| 35395439 | 10.1016/j.ejmech.2022.114259 | Bromodomain-containing protein 3 | 2 |
Data from ChEMBL 36 via Core Engine