Compound Detail
CHEMBL4779346
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CC(C)n1cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccccc2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL4779346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORUJHMIVCYWXDI-SANMLTNESA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
5.16
ALogP
3
HBA
1
HBD
54.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.48 | 6.48 | 330.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.0 | hr | Homo sapiens |
| T1/2 | 6.0 | hr | Mus musculus |
| T1/2 | 0.015 | hr | Homo sapiens |
| T1/2 | 0.008333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 330.0 | nM | 6.48 | Antiviral activity against HIV1 NL4-3 infected in human TZM-GFP cells assessed a... | 32438252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32438252 | 10.1016/j.ejmech.2020.112427 | ADMET | 4 |
| 32438252 | 10.1016/j.ejmech.2020.112427 | Human immunodeficiency virus 1 | 1 |
| 32438252 | 10.1016/j.ejmech.2020.112427 | TZM | 1 |
| 32438252 | 10.1016/j.ejmech.2020.112427 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine