Compound Detail
CHEMBL4458012
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4458012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNLASYKKHWVUGT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
325.8
MW (Da)
3.61
ALogP
4
HBA
2
HBD
63.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein Tat CHEMBL4011 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 105.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 866.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.2667 | hr | Homo sapiens |
| T1/2 | 0.03333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein Tat | EC50 | = | 2800.0 | nM | 5.55 | Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harborin... | 30973727 |
| HEK293 | EC50 | = | 5000.0 | nM | 5.3 | Activation of non-specific gene expression in HEK293- FlpIn-FM cells harboring L... | 30973727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30973727 | 10.1021/acs.jmedchem.9b00462 | ADMET | 4 |
| 30973727 | 10.1021/acs.jmedchem.9b00462 | No relevant target | 2 |
| 30973727 | 10.1021/acs.jmedchem.9b00462 | Protein Tat | 1 |
| 30973727 | 10.1021/acs.jmedchem.9b00462 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine