Compound Detail
CHEMBL29831
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CC(=O)Oc1ccc(/C=C/C(=O)NCC(NC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL29831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGYFOUPGPIQYNE-MKICQXMISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
596.5
MW (Da)
1.80
ALogP
11
HBA
3
HBD
200.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.39 | 5.39 | 4100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 4100.0 | nM | 5.39 | Compound was evaluated for the inhibitory concentration against HIV-1 integrase ... | 10212126 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 4100.0 | nM | 5.39 | 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 |
Data from ChEMBL 36 via Core Engine