Compound Detail
CHEMBL4459072
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COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4459072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLEWBCVXNOFSHO-SANMLTNESA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
1.92
ALogP
6
HBA
1
HBD
116.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.5 | 6.6933 | 32.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 32.0 | nM | 7.5 | Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as redu... | 32298111 |
| Human immunodeficiency virus 1 | EC50 | = | 370.0 | nM | 6.43 | Antiviral activity against HIV1 NL4-3 infected in human TZM-bl cells assessed as... | 32298111 |
| Human immunodeficiency virus 1 | EC50 | = | 710.0 | nM | 6.15 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as reduc... | 32298111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32298111 | 10.1021/acs.jmedchem.0c00015 | Human immunodeficiency virus 1 | 3 |
| 32298111 | 10.1021/acs.jmedchem.0c00015 | Unchecked | 3 |
| 32298111 | 10.1021/acs.jmedchem.0c00015 | TZM | 1 |
| 32298111 | 10.1021/acs.jmedchem.0c00015 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine