Compound Detail
CHEMBL3774638
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CCCOc1cc(OCCCCCCNC(=O)OC(C)(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
Basic Information
| ChEMBL ID | CHEMBL3774638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POGCVDBDSGYDLY-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
686.8
MW (Da)
5.46
ALogP
12
HBA
2
HBD
156.9
PSA (Ų)
0.15
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.26
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcription intermediary factor 1-alpha CHEMBL3108638 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Transcription intermediary factor 1-alpha CHEMBL3108638 | EC50 | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcription intermediary factor 1-alpha | IC50 | = | 160.0 | nM | 6.8 | Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in E... | 26061247 |
| Transcription intermediary factor 1-alpha | EC50 | = | 5500.0 | nM | 5.26 | Inhibition of Flag-tagged TRIM24-PHD/bromodomain (unknown origin) expressed in h... | 26061247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26061247 | 10.1021/acs.jmedchem.5b00405 | Transcription intermediary factor 1-alpha | 3 |
Data from ChEMBL 36 via Core Engine