Compound Detail
CHEMBL403789
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O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)NCCCn2ccnc2)ccn1
Basic Information
| ChEMBL ID | CHEMBL403789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUWBNMYILIJKRQ-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
4.58
ALogP
6
HBA
2
HBD
98.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxia-inducible factor 1-alpha CHEMBL4261 | IC50 | 6.05 | 5.32 | 900.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxia-inducible factor 1-alpha | IC50 | = | 900.0 | nM | 6.05 | Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Sk-He... | 17884495 |
| Hypoxia-inducible factor 1-alpha | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human AGS c... | 17884495 |
| Hypoxia-inducible factor 1-alpha | IC50 | = | 11200.0 | nM | 4.95 | Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Hep3B... | 17884495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17884495 | 10.1016/j.bmcl.2007.09.005 | Hypoxia-inducible factor 1-alpha | 3 |
| 22305612 | 10.1016/j.ejmech.2012.01.033 | Mus musculus | 1 |
| 22305612 | 10.1016/j.ejmech.2012.01.033 | HCT-116 | 1 |
| 22305612 | 10.1016/j.ejmech.2012.01.033 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine