Compound Detail
CHEMBL3115909
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O=C(O)c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6ccc(C(=O)O)cc6)[nH]c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL3115909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXRUWXQJEVKSSC-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
678.8
MW (Da)
10.20
ALogP
4
HBA
4
HBD
132.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GroEL/GroES CHEMBL4106139 | IC50 | 6.36 | 5.48 | 440.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GroEL/GroES | IC50 | = | 440.0 | nM | 6.36 | Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... | 24418775 |
| GroEL/GroES | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... | 24418775 |
| Unchecked | IC50 | = | 57000.0 | nM | 4.24 | Inhibition of pig heart MDH using chaperonin as substrate | 24418775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24418775 | 10.1016/j.bmcl.2013.12.100 | GroEL/GroES | 2 |
| 24418775 | 10.1016/j.bmcl.2013.12.100 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine