Compound Detail
CHEMBL335818
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Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(OCCSC(=O)C(C)(C)C)N3CCCCC3)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL335818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGOGZPIYUJUQNH-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
3.74
ALogP
10
HBA
1
HBD
168.7
PSA (Ų)
0.15
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.7 | 6.5467 | 20.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 20.0 | nM | 7.7 | Effective concentration required to inhibit HIV-1 replication in CEM-SS cell lin... | 14521418 |
| Human immunodeficiency virus 1 | EC50 | = | 220.0 | nM | 6.66 | Effective concentration required to inhibit HIV-1 replication in MT-4 cell line | 14521418 |
| Human immunodeficiency virus 1 | EC50 | = | 5200.0 | nM | 5.28 | Effective concentration required to inhibit HIV-1 replication in CEM/TK cell lin... | 14521418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14521418 | 10.1021/jm0308444 | Human immunodeficiency virus 1 | 3 |
| 14521418 | 10.1021/jm0308444 | CEM-SS | 1 |
| 14521418 | 10.1021/jm0308444 | MT4 | 1 |
| 14521418 | 10.1021/jm0308444 | CEM-TK(+) | 1 |
Data from ChEMBL 36 via Core Engine