Compound Detail
CHEMBL5280436
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CCS(=O)(=O)Cc1ccc(Oc2ccc(F)cc2F)c(-c2ccc3[nH]c(=O)c(C)nc3c2)c1
Basic Information
| ChEMBL ID | CHEMBL5280436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJCQBWZRYQGDEC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
4.90
ALogP
5
HBA
1
HBD
89.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.6 | 7.6 | 25.1 | 1 |
| GES1 CHEMBL4296415 | IC50 | 7.34 | 7.34 | 45.8 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.11 | 6.11 | 777.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 25.13 | nM | 7.6 | Antiproliferative activity against human HT-29 cells assessed as reduction in ce... | 36599264 |
| GES1 | IC50 | = | 45.84 | nM | 7.34 | Cytotoxicity against human GES1 cells assessed as reduction in cell viability in... | 36599264 |
| Bromodomain-containing protein 4 | IC50 | = | 777.0 | nM | 6.11 | Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay | 36599264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36599264 | 10.1016/j.bmc.2022.117152 | Bromodomain-containing protein 4 | 2 |
| 36599264 | 10.1016/j.bmc.2022.117152 | MCF7 | 1 |
| 36599264 | 10.1016/j.bmc.2022.117152 | HepG2 | 1 |
| 36599264 | 10.1016/j.bmc.2022.117152 | HT-29 | 1 |
| 36599264 | 10.1016/j.bmc.2022.117152 | GES1 | 1 |
Data from ChEMBL 36 via Core Engine