Compound Detail
CHEMBL4206058
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CCS(=O)(=O)Nc1cnc2c(c1)-c1c[nH]c(=O)c3c1c(cn3C)CN2c1ccc(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL4206058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNTTVZIWAZCFHQ-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
3.62
ALogP
6
HBA
2
HBD
100.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.75
IC50 1 meas. best 7.5
Ki 1 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| MX1 CHEMBL613704 | EC50 | 7.75 | 7.75 | 18.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | Ki | = | 4.4 | nM | 8.36 | Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids)... | 29678460 |
| MX1 | EC50 | = | 18.0 | nM | 7.75 | Antiproliferative activity against human MX1 cells incubated for 72 hrs by cell-... | 29678460 |
| Bromodomain-containing protein 4 | IC50 | = | 32.0 | nM | 7.5 | Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR... | 29678460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29678460 | 10.1016/j.bmcl.2018.04.020 | Bromodomain-containing protein 4 | 2 |
| 29678460 | 10.1016/j.bmcl.2018.04.020 | MX1 | 1 |
Data from ChEMBL 36 via Core Engine