Compound Detail
CHEMBL4074813
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Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cn[nH]c(=O)c12
Basic Information
| ChEMBL ID | CHEMBL4074813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWVAUKGWAKGWBJ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.4
MW (Da)
3.67
ALogP
5
HBA
3
HBD
116.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.04
Ki 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| MX1 CHEMBL613704 | EC50 | 7.04 | 7.04 | 92.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | EC50 | 6.55 | 6.55 | 280.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 250.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 16.0 | nM | 7.8 | Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown orig... | 28268136 |
| MX1 | EC50 | = | 92.0 | nM | 7.04 | Antiproliferative activity against human MX1 cells incubated over 72 hrs by Cell... | 28268136 |
| Bromodomain-containing protein 4 | EC50 | = | 280.0 | nM | 6.55 | Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing... | 28268136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28268136 | 10.1016/j.bmcl.2017.02.057 | Bromodomain-containing protein 4 | 2 |
| 28268136 | 10.1016/j.bmcl.2017.02.057 | MX1 | 1 |
| 28268136 | 10.1016/j.bmcl.2017.02.057 | Liver | 1 |
| 28268136 | 10.1016/j.bmcl.2017.02.057 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine