Compound Detail
CHEMBL4176602
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cnc(-n2ccc(CO)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12
Basic Information
| ChEMBL ID | CHEMBL4176602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLFOCPMWCJJZAU-MRXNPFEDSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
1.81
ALogP
8
HBA
2
HBD
133.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.85 | 9.85 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1000.03 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 19.0 | % | Rattus norvegicus |
| T1/2 | 2.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.14 | nM | 9.85 | 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 | Rattus norvegicus | 5 |
| 29920093 | 10.1021/acs.jmedchem.8b00759 | ADMET | 2 |
| 29920093 | 10.1021/acs.jmedchem.8b00759 | MT2 | 1 |
| 29920093 | 10.1021/acs.jmedchem.8b00759 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine