Compound Detail
CHEMBL3309759
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
O=C(CN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3309759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFXMQLUPFQGBOL-MTJSOVHGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
513.0
MW (Da)
5.38
ALogP
7
HBA
3
HBD
99.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Malate dehydrogenase CHEMBL4255 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase CHEMBL4091 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Malate dehydrogenase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initia... | 24890653 |
| 1-deoxy-D-xylulose 5-phosphate reductoisomerase | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of His-tagged Escherichia coli DXR pre-incubated for 2 mins before re... | 24890653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24890653 | 10.1016/j.bmc.2014.05.004 | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | 4 |
| 24890653 | 10.1016/j.bmc.2014.05.004 | Malate dehydrogenase | 2 |
Data from ChEMBL 36 via Core Engine