Compound Detail
CHEMBL5289077
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CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2ccc3[nH]c(=O)c(C)nc3c2)c1
Basic Information
| ChEMBL ID | CHEMBL5289077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTHOMAWDACELMB-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
4.73
ALogP
5
HBA
2
HBD
101.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.78 | 7.78 | 16.8 | 1 |
| GES1 CHEMBL4296415 | IC50 | 7.69 | 7.69 | 20.2 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 7.32 | 7.32 | 48.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 5.41 | nM | 8.27 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 36599264 |
| MCF7 | IC50 | = | 9.78 | nM | 8.01 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 36599264 |
| HT-29 | IC50 | = | 16.76 | nM | 7.78 | Antiproliferative activity against human HT-29 cells assessed as reduction in ce... | 36599264 |
| GES1 | IC50 | = | 20.22 | nM | 7.69 | Cytotoxicity against human GES1 cells assessed as reduction in cell viability in... | 36599264 |
| Bromodomain-containing protein 4 | IC50 | = | 48.3 | nM | 7.32 | 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