Compound Detail
CHEMBL5438380
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CC(=O)N1CCC(C(=O)N(CCCN2C3CCC2CC(NS(=O)(=O)c2ccc(F)cc2)C3)c2ccc(C)c(Cl)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5438380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRMWFQGTQCUDIL-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
619.2
MW (Da)
4.74
ALogP
5
HBA
1
HBD
90.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.0
IC50 1 meas. best 8.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.97 | 8.97 | 1.1 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.0 | 7.485 | 10.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 1.08 | nM | 8.97 | Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expres... | 36944281 |
| Human immunodeficiency virus 1 | EC50 | = | 10.1 | nM | 8.0 | Antiviral activity against HIV-1 clinical isolate R5-91US-4 infected in human CE... | 36944281 |
| Human immunodeficiency virus 1 | EC50 | = | 106.0 | nM | 6.97 | Antiviral activity against HIV-1 clinical isolate R5-J32228M4 infected in human ... | 36944281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36944281 | 10.1016/j.ejmech.2023.115294 | Human immunodeficiency virus 1 | 5 |
| 36944281 | 10.1016/j.ejmech.2023.115294 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine