Compound Detail
CHEMBL30922
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COC(=O)[C@H](COC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
Basic Information
| ChEMBL ID | CHEMBL30922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYNBPLCSQQIQFD-GNLSCFOOSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
611.6
MW (Da)
2.32
ALogP
13
HBA
1
HBD
186.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.55 | 5.5025 | 2800.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 2800.0 | nM | 5.55 | Compound was evaluated for the inhibitory concentration against HIV-1 integrase ... | 10212126 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of HIV1 integrase strand transfer activity | 24025027 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of HIV-1 integrase 3'-end processing activity | 24025027 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integr... | 10212126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212126 | 10.1021/jm980531m | Human immunodeficiency virus type 1 integrase | 2 |
| 24025027 | 10.1021/jm400674a | Human immunodeficiency virus type 1 integrase | 2 |
Data from ChEMBL 36 via Core Engine