Compound Detail
CHEMBL4101187
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CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OCC(C)(C)O)c1
Basic Information
| ChEMBL ID | CHEMBL4101187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFXRLPSLUXFFQT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
508.5
MW (Da)
4.03
ALogP
7
HBA
2
HBD
106.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.15
Ki 1 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 7.15 | 7.15 | 71.0 | 1 |
| MX1 CHEMBL613704 | EC50 | 6.15 | 6.15 | 710.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 71.0 | nM | 7.15 | Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) exp... | 28368119 |
| MX1 | EC50 | = | 710.0 | nM | 6.15 | Antiproliferative activity against human MX1 cells after 72 hrs by Cell Titer Gl... | 28368119 |
| Bromodomain-containing protein 4 | EC50 | = | 1100.0 | nM | 5.96 | Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferas... | 28368119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28368119 | 10.1021/acs.jmedchem.7b00017 | Bromodomain-containing protein 4 | 2 |
| 28368119 | 10.1021/acs.jmedchem.7b00017 | MX1 | 1 |
| 28368119 | 10.1021/acs.jmedchem.7b00017 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine