Compound Detail
CHEMBL52484
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Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(Nc3ccccc3)OCCSC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL52484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLSOBBKZHHOXAY-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
4.37
ALogP
10
HBA
2
HBD
177.5
PSA (Ų)
0.13
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.3 | 7.23 | 5.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 100.0 | hr | Bos taurus |
| T1/2 | 23.0 | hr | Homo sapiens |
| T1/2 | 1.4 | hr | Homo sapiens |
| T1/2 | - | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 5.0 | nM | 8.3 | Effective concentration required to inhibit HIV-1 replication in CEM-SS cell lin... | 14521418 |
| Human immunodeficiency virus 1 | EC50 | = | 700.0 | nM | 6.16 | Effective concentration required to inhibit HIV-1 replication in MT-4 cell line | 14521418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11425558 | 10.1016/s0960-894x(01)00299-2 | ADMET | 4 |
| 14521418 | 10.1021/jm0308444 | Human immunodeficiency virus 1 | 3 |
| 11425558 | 10.1016/s0960-894x(01)00299-2 | No relevant target | 2 |
| 11425558 | 10.1016/s0960-894x(01)00299-2 | CEM-SS | 2 |
| 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