Compound Detail
CHEMBL1713063
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Basic Information
| ChEMBL ID | CHEMBL1713063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIVQHODXXDRAKM-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
334.3
MW (Da)
3.90
ALogP
5
HBA
2
HBD
93.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.09
EC50 1 meas. best 4.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219 | IC50 | 6.09 | 6.09 | 816.0 | 1 |
| GroEL/GroES CHEMBL4106139 | IC50 | 5.6 | 5.4975 | 2500.0 | 4 |
| HSP60/HSP10 CHEMBL4106131 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Staphylococcus aureus CHEMBL352 | EC50 | 4.03 | 4.03 | 94000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 7 | IC50 | = | 816.0 | nM | 6.09 | PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... | - |
| GroEL/GroES | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... | 27184767 |
| GroEL/GroES | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... | 27184767 |
| GroEL/GroES | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... | 27184767 |
| GroEL/GroES | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... | 24418775 |
| HSP60/HSP10 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cell... | 27184767 |
| Staphylococcus aureus | EC50 | = | 94000.0 | nM | 4.03 | Antibacterial activity against methicillin resistant Staphylococcus aureus subsp... | 27184767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27184767 | 10.1016/j.bmcl.2016.04.089 | GroEL/GroES | 5 |
| 27184767 | 10.1016/j.bmcl.2016.04.089 | Escherichia coli | 3 |
| 24418775 | 10.1016/j.bmcl.2013.12.100 | GroEL/GroES | 2 |
| 27184767 | 10.1016/j.bmcl.2016.04.089 | Staphylococcus aureus | 2 |
| 27184767 | 10.1016/j.bmcl.2016.04.089 | HSP60/HSP10 | 2 |
| 24418775 | 10.1016/j.bmcl.2013.12.100 | Unchecked | 1 |
| 27184767 | 10.1016/j.bmcl.2016.04.089 | Bacillus subtilis | 1 |
| 27184767 | 10.1016/j.bmcl.2016.04.089 | Enterococcus faecium | 1 |
| 27184767 | 10.1016/j.bmcl.2016.04.089 | ADMET | 1 |
| 27184767 | 10.1016/j.bmcl.2016.04.089 | HEK293 | 1 |
| 27184767 | 10.1016/j.bmcl.2016.04.089 | Klebsiella pneumoniae subsp. pneumoniae | 1 |
| 27184767 | 10.1016/j.bmcl.2016.04.089 | Acinetobacter baumannii | 1 |
| 27184767 | 10.1016/j.bmcl.2016.04.089 | Pseudomonas aeruginosa | 1 |
| 27184767 | 10.1016/j.bmcl.2016.04.089 | Enterobacter cloacae | 1 |
Data from ChEMBL 36 via Core Engine