Compound Detail
CHEMBL3907505
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(O)c1cccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5cccc(C(=O)O)c5)ccc4o3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL3907505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJXOTVQQPHYGGK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
593.6
MW (Da)
4.49
ALogP
8
HBA
4
HBD
193.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphotyrosine protein phosphatase CHEMBL4295521 | IC50 | 5.0 | 5.0 | 9900.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
| GroEL/GroES CHEMBL4106139 | IC50 | 4.21 | 4.21 | 61000.0 | 1 |
| HSP60/HSP10 CHEMBL4106131 | IC50 | 4.09 | 4.09 | 81000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphotyrosine protein phosphatase | IC50 | = | 9900.0 | nM | 5.0 | Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... | 31047750 |
| NON-PROTEIN TARGET | IC50 | = | 41000.0 | nM | 4.39 | Inhibition of pig heart native MDH reporter reaction after 20 to 40 mins by fluo... | 27720295 |
| GroEL/GroES | IC50 | = | 61000.0 | nM | 4.21 | Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... | 27720295 |
| HSP60/HSP10 | IC50 | = | 81000.0 | nM | 4.09 | Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5a... | 27720295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27720295 | 10.1016/j.bmcl.2016.09.051 | NON-PROTEIN TARGET | 4 |
| 27720295 | 10.1016/j.bmcl.2016.09.051 | GroEL/GroES | 2 |
| 27720295 | 10.1016/j.bmcl.2016.09.051 | HSP60/HSP10 | 2 |
| 30060666 | 10.1021/acs.jmedchem.8b00989 | Klebsiella pneumoniae | 1 |
| 30060666 | 10.1021/acs.jmedchem.8b00989 | Acinetobacter baumannii | 1 |
| 30060666 | 10.1021/acs.jmedchem.8b00989 | Pseudomonas aeruginosa | 1 |
| 30060666 | 10.1021/acs.jmedchem.8b00989 | Enterobacter cloacae | 1 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | Phosphotyrosine protein phosphatase | 1 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | Tyrosine-protein phosphatase non-receptor type 5 | 1 |
| 31047750 | 10.1016/j.bmcl.2019.04.034 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine