Compound Detail
CHEMBL4104169
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CC(C)C[C@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4104169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHBKHJPUBVIUDX-JVEUSOJLSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
586.4
MW (Da)
-1.58
ALogP
13
HBA
5
HBD
212.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucine--tRNA ligase, cytoplasmic CHEMBL3258 | IC50 | 6.47 | 6.47 | 337.1 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.97 | 5.97 | 1060.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
| SK-HEP1 CHEMBL614912 | IC50 | 5.25 | 5.25 | 5630.0 | 1 |
| SNU-638 CHEMBL614935 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leucine--tRNA ligase, cytoplasmic | IC50 | = | 337.1 | nM | 6.47 | Inhibition of catalytic activity of LRS (unknown origin) by aminoleucylation ass... | 27933890 |
| HCT-116 | IC50 | = | 540.0 | nM | 6.27 | Cytotoxicity in human HCT-116 cells by sulforhodamine B colorimetric assay | 27933890 |
| K562 | IC50 | = | 1060.0 | nM | 5.97 | Cytotoxicity in human K562 cells by sulforhodamine B colorimetric assay | 27933890 |
| A549 | IC50 | = | 1750.0 | nM | 5.76 | Cytotoxicity in human A549 cells by sulforhodamine B colorimetric assay | 27933890 |
| SK-HEP1 | IC50 | = | 5630.0 | nM | 5.25 | Cytotoxicity in human SK-HEP1 cells by sulforhodamine B colorimetric assay | 27933890 |
| SNU-638 | IC50 | = | 5700.0 | nM | 5.24 | Cytotoxicity in human SNU-638 cells by sulforhodamine B colorimetric assay | 27933890 |
| MDA-MB-231 | IC50 | = | 12600.0 | nM | 4.9 | Cytotoxicity in human MDA-MB-231 cells by sulforhodamine B colorimetric assay | 27933890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27933890 | 10.1021/acs.jmedchem.6b01190 | Leucine--tRNA ligase, cytoplasmic | 2 |
| 28625715 | 10.1016/j.bmc.2017.06.002 | Leucine--tRNA ligase, cytoplasmic | 1 |
| 30755350 | 10.1016/j.bmc.2019.01.037 | Leucine--tRNA ligase, cytoplasmic | 1 |
| 27933890 | 10.1021/acs.jmedchem.6b01190 | mTORC1 | 1 |
| 27933890 | 10.1021/acs.jmedchem.6b01190 | A549 | 1 |
| 27933890 | 10.1021/acs.jmedchem.6b01190 | HCT-116 | 1 |
| 27933890 | 10.1021/acs.jmedchem.6b01190 | K562 | 1 |
| 27933890 | 10.1021/acs.jmedchem.6b01190 | MDA-MB-231 | 1 |
| 27933890 | 10.1021/acs.jmedchem.6b01190 | SK-HEP1 | 1 |
| 27933890 | 10.1021/acs.jmedchem.6b01190 | SNU-638 | 1 |
| 27933890 | 10.1021/acs.jmedchem.6b01190 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine