Compound Detail
CHEMBL3355648
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C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/CN)[C@H](O)[C@@H](C)C1
Basic Information
| ChEMBL ID | CHEMBL3355648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSRFFKHGZLNWNZ-UGKRXNSESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
493.7
MW (Da)
4.07
ALogP
6
HBA
4
HBD
130.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-N87 CHEMBL614197 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| MDA-MB-361 CHEMBL614129 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-N87 | IC50 | = | 1300.0 | nM | 5.89 | Growth inhibition of human NCI-N87 cells | 25393949 |
| HT-29 | IC50 | = | 2000.0 | nM | 5.7 | Growth inhibition of human HT-29 cells | 25393949 |
| MDA-MB-361 | IC50 | = | 2200.0 | nM | 5.66 | Growth inhibition of human MDA-MB-361 cells | 25393949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25393949 | 10.1021/np500727g | Threonine--tRNA ligase, mitochondrial | 1 |
| 25393949 | 10.1021/np500727g | HeLa | 1 |
| 25393949 | 10.1021/np500727g | HT-29 | 1 |
| 25393949 | 10.1021/np500727g | MDA-MB-361 | 1 |
| 25393949 | 10.1021/np500727g | NCI-N87 | 1 |
Data from ChEMBL 36 via Core Engine