Compound Detail
CHEMBL5589886
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CCC1=C(C)c2cc3[nH]c(cc4nc(cc5c(CC)c(C)c(cc1n2)n5C)C(C)=C4CCC(=O)O)c(CCC(=O)O)c3C
Basic Information
| ChEMBL ID | CHEMBL5589886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XASXJWXLPCEQJN-UQOLDQHFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
7.66
ALogP
5
HBA
3
HBD
121.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| quadruplex DNA CHEMBL3832742 | Kd | 8.28 | 8.28 | 5.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| quadruplex DNA | Kd | = | 5.3 | nM | 8.28 | Binding affinity to TTRG3 G-quadruplex (unknown origin) assessed as dissociation... | 38008337 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38008337 | 10.1016/j.bmcl.2023.129568 | quadruplex DNA | 10 |
| 38008337 | 10.1016/j.bmcl.2023.129568 | HepG2 | 2 |
Data from ChEMBL 36 via Core Engine