Compound Detail
CHEMBL3116088
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
COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL3116088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COOCSPBMPYAJRR-XSBGCYDXSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
4.72
ALogP
7
HBA
1
HBD
104.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.62
EC50 2 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bacillus subtilis CHEMBL359 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
| GroEL/GroES CHEMBL4106139 | IC50 | 4.62 | 4.61 | 24000.0 | 2 |
| Escherichia coli CHEMBL354 | EC50 | 4.6 | 4.6 | 25000.0 | 1 |
| HSP60/HSP10 CHEMBL4106131 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bacillus subtilis | EC50 | = | 13000.0 | nM | 4.89 | Antibacterial activity against Bacillus subtilis 168 assessed as reduction in ba... | 27184767 |
| GroEL/GroES | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... | 27184767 |
| Escherichia coli | EC50 | = | 25000.0 | nM | 4.6 | Antibacterial activity against Escherichia coli SM101 assessed as reduction in b... | 27184767 |
| GroEL/GroES | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... | 27184767 |
| HSP60/HSP10 | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cell... | 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