Compound Detail
CHEMBL397730
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O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL397730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDDGKXBLOXEEMN-XAKUNQSDSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
474.4
MW (Da)
1.23
ALogP
10
HBA
6
HBD
208.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.8
EC50 1 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.12 | 5.12 | 7500.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.8 | 4.8 | 15700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 7500.0 | nM | 5.12 | Antiviral activity against HIV1 3B in MT4 cells at 200 uM | 17434650 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 15700.0 | nM | 4.8 | Inhibition of recombinant HIV1 integrase expressed in Escherichia coli | 17434650 |
| Unchecked | IC50 | = | 60000.0 | nM | 4.22 | Inhibition of Streptococcus mutans OMZ65 recombinant sortase A delta-40 mutant u... | 24360605 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17434650 | 10.1016/j.ejmech.2007.02.016 | Human immunodeficiency virus 1 | 3 |
| 17434650 | 10.1016/j.ejmech.2007.02.016 | Human immunodeficiency virus type 1 integrase | 1 |
| 24360605 | 10.1016/j.bmcl.2013.12.006 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine