Compound Detail
CHEMBL3966262
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Nc1cccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5cccc(N)c5)ccc4o3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL3966262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBDJQYZOJVZMGL-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
4.26
ALogP
8
HBA
4
HBD
170.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.55
EC50 3 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GroEL/GroES CHEMBL4106139 | IC50 | 5.55 | 5.285 | 2800.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.82 | 4.5267 | 15000.0 | 3 |
| HSP60/HSP10 CHEMBL4106131 | IC50 | 4.06 | 4.06 | 87000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GroEL/GroES | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... | 27720295 |
| GroEL/GroES | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... | 27720295 |
| NON-PROTEIN TARGET | EC50 | = | 15000.0 | nM | 4.82 | Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 VSG 221 [... | 27720295 |
| NON-PROTEIN TARGET | EC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... | 27720295 |
| NON-PROTEIN TARGET | EC50 | = | 58000.0 | nM | 4.24 | Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... | 27720295 |
| HSP60/HSP10 | IC50 | = | 87000.0 | nM | 4.06 | 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 |
Data from ChEMBL 36 via Core Engine