Compound Detail
CHEMBL4777603
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COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3ccccc3NC(=O)c3ccccc3F)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4777603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPXGVTUWCZDJIT-PMERELPUSA-N |
2
Targets
5
Activities
3
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
4.74
ALogP
7
HBA
2
HBD
118.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.5
Kd 2 meas. best 5.22
EC50 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.5 | 5.795 | 320.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.5 | 5.5 | 3130.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.22 | 5.16 | 6040.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1559.4 | mL.min-1.g-1 | Homo sapiens |
| CL | 1403.5 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 0.015 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 320.0 | nM | 6.5 | Antiviral activity against HIV1 NL4-3 Env-deficient pseudotype virus infected in... | 32066010 |
| Human immunodeficiency virus 1 | EC50 | = | 3130.0 | nM | 5.5 | Antiviral activity against HIV1 NL4-3 infected in human TZM-bl cells assessed as... | 32066010 |
| Unchecked | Kd | = | 6040.0 | nM | 5.22 | Binding affinity to HIV1 NL4-3 capsid protein hexamer assessed as dissociation c... | 32066010 |
| Unchecked | Kd | = | 7950.0 | nM | 5.1 | Binding affinity to HIV1 NL4-3 capsid protein monomer assessed as dissociation c... | 32066010 |
| Human immunodeficiency virus 1 | IC50 | = | 8180.0 | nM | 5.09 | Antiviral activity against HIV1 NL4-3 Env-deficient pseudotype virus infected in... | 32066010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32066010 | 10.1016/j.ejmech.2020.112085 | ADMET | 9 |
| 32066010 | 10.1016/j.ejmech.2020.112085 | Unchecked | 4 |
| 32066010 | 10.1016/j.ejmech.2020.112085 | Human immunodeficiency virus 1 | 4 |
| 32066010 | 10.1016/j.ejmech.2020.112085 | TZM | 1 |
Data from ChEMBL 36 via Core Engine