Compound Detail
CHEMBL447361
FUROSIN Enter ChEMBL ID:
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O=C1O[C@H]2[C@H](O)[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@@H]3C1=CC(=O)C(O)(O)C3(O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@@H]2CO
Basic Information
| ChEMBL ID | CHEMBL447361 |
| Name | FUROSIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXTMLIMZRPKULL-YXYYPBJFSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
650.5
MW (Da)
-3.04
ALogP
19
HBA
10
HBD
316.7
PSA (Ų)
0.07
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.0
EC50 1 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene monooxygenase CHEMBL4241 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.3 | 4.3 | 50000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene monooxygenase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase... | 11520216 |
| Human immunodeficiency virus 1 | EC50 | = | 50000.0 | nM | 4.3 | Anti-HIV activity in cell culture assay expressed as EC50 values. | - |
| Human immunodeficiency virus 1 | IC50 | = | 70000.0 | nM | 4.16 | Anti-HIV activity in cell culture assay expressed as IC50 values. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus 1 | 3 |
| - | 10.1016/S0960-894X(00)80422-9 | ADMET | 1 |
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 11520216 | 10.1021/np010100y | Squalene monooxygenase | 1 |
| 1431932 | 10.1021/np50086a002 | TE-671 | 1 |
| 1431932 | 10.1021/np50086a002 | HCT-8 | 1 |
| 1431932 | 10.1021/np50086a002 | A549 | 1 |
| 1431932 | 10.1021/np50086a002 | KB | 1 |
| 1431932 | 10.1021/np50086a002 | NON-PROTEIN TARGET | 1 |
| 22196120 | 10.1016/j.bmcl.2011.11.109 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine