Compound Detail
CHEMBL4167863
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CNc1cnc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1
Basic Information
| ChEMBL ID | CHEMBL4167863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZWTWQCADQIUJF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
2.24
ALogP
8
HBA
2
HBD
133.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 10.7 | 10.7 | 0.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.35 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.02 | nM | 10.7 | Antiviral activity against ENV pseudotyped CCR5-tropic HIV1 JFRL infected in hum... | 29920093 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29920093 | 10.1021/acs.jmedchem.8b00759 | MT2 | 1 |
| 29920093 | 10.1021/acs.jmedchem.8b00759 | ADMET | 1 |
| 29920093 | 10.1021/acs.jmedchem.8b00759 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine