Compound Detail
CHEMBL4471774
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Cc1ccc2nc(-c3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4ccc5c(c4C)N(C)CCO5)c3C)n(C)c2c1
Basic Information
| ChEMBL ID | CHEMBL4471774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAWDLORLOPDHIC-LJAQVGFWSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
6.31
ALogP
7
HBA
1
HBD
89.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.52 | 7.78 | 3.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.583 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 3.0 | nM | 8.52 | Inhibition of HIV NL4.3 integrase T124/T125 double mutant assessed as reduction ... | 27563405 |
| Unchecked | EC50 | = | 91.0 | nM | 7.04 | Inhibition of HIV NL4.3 integrase N124/T125 double mutant assessed as reduction ... | 27563405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27563405 | 10.1021/acsmedchemlett.6b00194 | Unchecked | 3 |
| 27563405 | 10.1021/acsmedchemlett.6b00194 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine