Compound Detail
CHEMBL188588
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
Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCN(c2cccc(C(F)(F)F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL188588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBDKVLZSBHKVEF-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
3.96
ALogP
6
HBA
2
HBD
91.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleic Acid CHEMBL345 | EC50 | 7.3 | 6.95 | 50.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleic Acid | EC50 | = | 50.0 | nM | 7.3 | Effective concentration required for binding to mutant double stranded TAR using... | 16054362 |
| Nucleic Acid | EC50 | = | 130.0 | nM | 6.89 | Effective concentration required for binding to mutant loopless TAR using electr... | 16054362 |
| Nucleic Acid | EC50 | = | 130.0 | nM | 6.89 | Effective concentration required for binding to tRNA using electrophoretic mobil... | 16054362 |
| Nucleic Acid | EC50 | = | 190.0 | nM | 6.72 | Effective concentration required for binding to wild-type TAR using electrophore... | 16054362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15481992 | 10.1021/jm049721p | MT4 | 7 |
| 15481992 | 10.1021/jm049721p | CCRF-CEM | 5 |
| 16054362 | 10.1016/j.bmcl.2005.06.074 | Nucleic Acid | 4 |
| 15481992 | 10.1021/jm049721p | ADMET | 3 |
| 16054362 | 10.1016/j.bmcl.2005.06.074 | Protein Tat | 1 |
Data from ChEMBL 36 via Core Engine