Compound Detail
CHEMBL3259906
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Cc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc2c1
Basic Information
| ChEMBL ID | CHEMBL3259906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEBIYOXTKLTWFE-SANMLTNESA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
5.94
ALogP
5
HBA
1
HBD
81.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.22 | 7.95 | 6.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.5 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 6.0 | nM | 8.22 | Antiviral activity against HIV1 HxB2 harboring integrase A124/T125 mutant by cel... | 24900852 |
| Human immunodeficiency virus 1 | EC50 | = | 21.0 | nM | 7.68 | Antiviral activity against HIV1 NL4.3 harboring integrase T124/A125 mutant by ce... | 24900852 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900852 | 10.1021/ml500002n | Human immunodeficiency virus 1 | 3 |
| 24900852 | 10.1021/ml500002n | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine