Compound Detail
CHEMBL440482
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CCc1c(Sc2cc(C)cc(C)c2)n(CCCCC(=O)NCCCCCCCCCCNC(=O)CCc2cn(C3CC(N=[N+]=[N-])C(CO)O3)c(=O)[nH]c2=O)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL440482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWIDTURBGDJKBB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
838.0
MW (Da)
4.83
ALogP
12
HBA
5
HBD
246.1
PSA (Ų)
0.03
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 1700.0 | nM | 5.77 | Effective concentration required to achieve 50% inhibition of HIV-1 LAI replicat... | 10821705 |
| ADMET | EC50 | = | 5100.0 | nM | 5.29 | Effective concentration required to achieve 50% inhibition of HIV-1 IIIB multipl... | 10821705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10821705 | 10.1021/jm991125l | ADMET | 3 |
| 10821705 | 10.1021/jm991125l | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 10821705 | 10.1021/jm991125l | MT4 | 2 |
| 10821705 | 10.1021/jm991125l | CEM-SS | 1 |
Data from ChEMBL 36 via Core Engine