Compound Detail
CHEMBL4104956
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CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]c(C#CCOC)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL4104956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCJYRPUHXRHHHR-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
527.5
MW (Da)
4.36
ALogP
6
HBA
2
HBD
102.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.22
EC50 1 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 9.22 | 9.01 | 0.6 | 2 |
| MX1 CHEMBL613704 | EC50 | 7.32 | 7.32 | 48.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 0.6 | nM | 9.22 | Inhibition of His-tagged BRD4 bromodomain 2 (E352 to E168 residues) (unknown ori... | 28195723 |
| Bromodomain-containing protein 4 | Ki | = | 1.6 | nM | 8.8 | Inhibition of His-tagged BRD4 bromodomain 1 (K57 to E168 residues) (unknown orig... | 28195723 |
| MX1 | EC50 | = | 48.0 | nM | 7.32 | Antiproliferative activity against human MX1 cells incubated for >= 72 hrs by Ce... | 28195723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28195723 | 10.1021/acs.jmedchem.6b01761 | Bromodomain-containing protein 4 | 2 |
| 28195723 | 10.1021/acs.jmedchem.6b01761 | MX1 | 1 |
Data from ChEMBL 36 via Core Engine