Compound Detail
CHEMBL3920971
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O=C1C2=C(C3=NCCc4c[nH]c1c43)[C@]1(C=C(Br)[C@H](O)C(Br)=C1)CCN2
Basic Information
| ChEMBL ID | CHEMBL3920971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYSBSZHLMZJQFU-SAABIXHNSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
465.1
MW (Da)
2.72
ALogP
4
HBA
3
HBD
77.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.29 | 5.18 | 5100.0 | 2 |
| Hypoxia-inducible factor 1-alpha CHEMBL4261 | IC50 | 4.45 | 4.45 | 35200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against human COLO205 cells measured after 48 hrs under hypoxic con... | 27140429 |
| NON-PROTEIN TARGET | IC50 | = | 8600.0 | nM | 5.07 | Cytotoxicity against human HCT116 cells measured after 18 hrs under hypoxic cond... | 27140429 |
| Hypoxia-inducible factor 1-alpha | IC50 | = | 35200.0 | nM | 4.45 | Displacement of GST-tagged p300-CH1 domain (323 to 423 residues) from synthetic ... | 27140429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27140429 | 10.1021/acs.jnatprod.5b00846 | Hypoxia-inducible factor 1-alpha | 6 |
| 27140429 | 10.1021/acs.jnatprod.5b00846 | NON-PROTEIN TARGET | 3 |
Data from ChEMBL 36 via Core Engine