Compound Detail
CHEMBL5411600
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COC(=O)CSc1nnc([C@H](Cc2ccccc2)NC(=O)Cc2c(C)[nH]c3ccccc23)n1-c1ccc(OC)cc1
Basic Information
| ChEMBL ID | CHEMBL5411600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLCUMGSKCCFIDK-MHZLTWQESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
569.7
MW (Da)
4.97
ALogP
8
HBA
2
HBD
111.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.52 | 5.52 | 3010.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 5.18 | 5.18 | 6590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 3010.0 | nM | 5.52 | Antiviral activity against HIV1 IIIB infected in human MT4 cells assessed as red... | 38054267 |
| Human immunodeficiency virus 2 | EC50 | = | 6590.0 | nM | 5.18 | Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as redu... | 38054267 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38054267 | 10.1021/acs.jmedchem.3c01647 | ADMET | 3 |
| 38054267 | 10.1021/acs.jmedchem.3c01647 | MT4 | 1 |
| 38054267 | 10.1021/acs.jmedchem.3c01647 | Human immunodeficiency virus 1 | 1 |
| 38054267 | 10.1021/acs.jmedchem.3c01647 | Human immunodeficiency virus 2 | 1 |
Data from ChEMBL 36 via Core Engine