Compound Detail
CHEMBL3199451
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Basic Information
| ChEMBL ID | CHEMBL3199451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVFBHCHPXSDCKT-SDQBBNPISA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
264.3
MW (Da)
2.20
ALogP
7
HBA
2
HBD
100.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta CHEMBL5469 | IC50 | 5.5 | 5.5 | 3145.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Mothers against decapentaplegic homolog 3 CHEMBL1293258 | IC50 | 4.51 | 4.51 | 30940.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 4.23 | 4.23 | 59360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta | IC50 | = | 3145.0 | nM | 5.5 | PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response bioche... | - |
| Unchecked | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Mycobacterium tuberculosis leucyl-tRNA synthetase assessed as redu... | 26822568 |
| Mothers against decapentaplegic homolog 3 | IC50 | = | 30940.0 | nM | 4.51 | PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Dose Response Confirmatio... | - |
| Mycobacterium tuberculosis | IC50 | = | 59360.0 | nM | 4.23 | Antimicrobial activity against Mycobacterium tuberculosis H37Rv assessed as grow... | 26822568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26822568 | 10.1016/j.bmc.2016.01.028 | Mycobacterium tuberculosis | 3 |
| 26822568 | 10.1016/j.bmc.2016.01.028 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine