Compound Detail
CHEMBL4088597
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCS(=O)(=O)c1ccc(OCC2CC2(F)F)c(-c2cn(C)c(=O)c3[nH]c(C#CCN(C)C)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL4088597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYXDBZSTIOVMLS-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
3.27
ALogP
6
HBA
1
HBD
84.4
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.89
EC50 1 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 8.89 | 8.685 | 1.3 | 4 |
| MX1 CHEMBL613704 | EC50 | 8.03 | 8.03 | 9.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 1.3 | nM | 8.89 | Inhibition of His-tagged BRD4 bromodomain 1 (K57 to E168 residues) (unknown orig... | 28195723 |
| Bromodomain-containing protein 4 | Ki | = | 1.3 | nM | 8.89 | TR-FRET Assay (BD1: amino acids K57-E168): Compound dilution series were prepare... | - |
| Bromodomain-containing protein 4 | Ki | = | 3.3 | nM | 8.48 | Inhibition of His-tagged BRD4 bromodomain 2 (E352 to E168 residues) (unknown ori... | 28195723 |
| Bromodomain-containing protein 4 | Ki | = | 3.3 | nM | 8.48 | TR-FRET Assay (BD2: amino acids E352-E168): Compound dilution series were prepar... | - |
| MX1 | EC50 | = | 9.4 | nM | 8.03 | 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