Compound Detail
CHEMBL5176665
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
CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@H](n1c(C)nnc1C(C)C)C2)c1cccs1
Basic Information
| ChEMBL ID | CHEMBL5176665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNBGIJVWMDWTHC-YRPNKDGESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
415.6
MW (Da)
4.21
ALogP
6
HBA
1
HBD
63.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.96
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 15.04 | nM | 7.82 | Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expres... | 36472561 |
| Human immunodeficiency virus 1 | EC50 | = | 1100.0 | nM | 5.96 | Antiviral activity against HIV-1 SF162 infected in human TZM-bl cells measured a... | 36472561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36472561 | 10.1021/acs.jmedchem.2c01383 | C-C chemokine receptor type 5 | 1 |
| 36472561 | 10.1021/acs.jmedchem.2c01383 | TZM | 1 |
| 36472561 | 10.1021/acs.jmedchem.2c01383 | ADMET | 1 |
| 36472561 | 10.1021/acs.jmedchem.2c01383 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine