Compound Detail
CHEMBL298640
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Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(NC(C)C)OCCSC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL298640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSBXRBZSJOXDCO-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
3.26
ALogP
10
HBA
2
HBD
177.5
PSA (Ų)
0.14
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.7 | 6.9033 | 20.0 | 3 |
| CEM-SS CHEMBL614548 | EC50 | 6.2 | 6.2 | 630.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 200.0 | hr | Bos taurus |
| T1/2 | 10.0 | hr | Homo sapiens |
| T1/2 | 1.2 | hr | Homo sapiens |
| T1/2 | 72.0 | hr | Homo sapiens |
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 | = | 130.0 | nM | 6.89 | Effective concentration required to inhibit HIV-1 replication in MT-4 cell line | 14521418 |
| CEM-SS | EC50 | = | 630.0 | nM | 6.2 | Effective concentration to inhibit HIV replication in TK CEM-SS cell line | 11425558 |
| Human immunodeficiency virus 1 | EC50 | = | 750.0 | nM | 6.12 | Effective concentration required to inhibit HIV-1 replication in CEM/TK cell lin... | 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