Compound Detail
CHEMBL5204027
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Cc1csc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCN(S(C)(=O)=O)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL5204027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEPXWDCXYAYQPU-NDBXHCKUSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
576.8
MW (Da)
4.17
ALogP
8
HBA
1
HBD
100.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.72
IC50 1 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.67 | 7.67 | 21.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 19.0 | nM | 7.72 | Antiviral activity against HIV-1 YU-2 infected in human TZM-bl cells measured af... | 36472561 |
| C-C chemokine receptor type 5 | IC50 | = | 21.46 | nM | 7.67 | 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 | 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