Compound Detail
CHEMBL5203084
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CC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1cccc(F)c1
Basic Information
| ChEMBL ID | CHEMBL5203084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QETUKYDWZIRTEI-ILVMPNSOSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
509.7
MW (Da)
4.31
ALogP
5
HBA
1
HBD
70.5
PSA (Ų)
0.60
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.08
EC50 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.64 | 8.64 | 2.3 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.08 | 7.9 | 8.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 2.3 | nM | 8.64 | Antiviral activity against HIV-1 YU-2 (G140S/Q148H) infected in human TZM-bl cel... | 36472561 |
| C-C chemokine receptor type 5 | IC50 | = | 8.29 | nM | 8.08 | Calcium Flux Inhibition Experiment: 1. HEK293 cells which can stably express CCR... | - |
| C-C chemokine receptor type 5 | IC50 | = | 18.91 | nM | 7.72 | Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expres... | 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 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine