Compound Detail
CHEMBL4445805
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Basic Information
| ChEMBL ID | CHEMBL4445805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUPYCHMBUNHQEX-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
311.8
MW (Da)
3.30
ALogP
5
HBA
1
HBD
64.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein Tat CHEMBL4011 | EC50 | 5.54 | 5.07 | 2900.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 4.75 | 4.75 | 18000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 86.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 308.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.3333 | hr | Homo sapiens |
| T1/2 | 0.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein Tat | EC50 | = | 2900.0 | nM | 5.54 | Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harborin... | 30973727 |
| Unchecked | EC50 | = | 18000.0 | nM | 4.75 | Activation of non-specific gene expression in human J-Lat 10.6 cells harboring L... | 30973727 |
| Protein Tat | EC50 | = | 25000.0 | nM | 4.6 | 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 | 3 |
| 30973727 | 10.1021/acs.jmedchem.9b00462 | No relevant target | 2 |
| 30973727 | 10.1021/acs.jmedchem.9b00462 | Unchecked | 2 |
| 30973727 | 10.1021/acs.jmedchem.9b00462 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine