Compound Detail
CHEMBL4446565
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Basic Information
| ChEMBL ID | CHEMBL4446565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPCRELNDAGUJMQ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
321.8
MW (Da)
3.47
ALogP
5
HBA
1
HBD
75.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein Tat CHEMBL4011 | EC50 | 6.05 | 5.78 | 900.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 115.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 224.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.25 | hr | Homo sapiens |
| T1/2 | 0.1333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein Tat | EC50 | = | 900.0 | nM | 6.05 | Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harborin... | 30973727 |
| HEK293 | EC50 | = | 2000.0 | nM | 5.7 | Activation of non-specific gene expression in HEK293- FlpIn-FM cells harboring L... | 30973727 |
| Unchecked | EC50 | = | 2000.0 | nM | 5.7 | Activation of non-specific gene expression in human J-Lat 10.6 cells harboring L... | 30973727 |
| Protein Tat | EC50 | = | 3100.0 | nM | 5.51 | Activation of Tat-mediated HIV1 transcription in J-Lat 10.6 cells harboring LTR ... | 30973727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30973727 | 10.1021/acs.jmedchem.9b00462 | Protein Tat | 4 |
| 30973727 | 10.1021/acs.jmedchem.9b00462 | ADMET | 4 |
| 30973727 | 10.1021/acs.jmedchem.9b00462 | HEK293 | 2 |
| 30973727 | 10.1021/acs.jmedchem.9b00462 | No relevant target | 2 |
| 30973727 | 10.1021/acs.jmedchem.9b00462 | HepG2 | 1 |
| 30973727 | 10.1021/acs.jmedchem.9b00462 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine