Compound Detail
CHEMBL4096330
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CCN(CC)CCNC(=O)COc1ccc2oc3c(NCCN(CC)CC)c4ccccc4[n+](C)c3c2c1.[I-]
Basic Information
| ChEMBL ID | CHEMBL4096330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDDRUOOJLSYAPV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4117455 |
| Active Moiety | CHEMBL4117455 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
520.7
MW (Da)
4.15
ALogP
6
HBA
2
HBD
73.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 800.0 | nM | 6.1 | Binding affinity to 5'-FAM labeled c-Myc Pu27 G-quadruplex DNA (unknown origin) ... | 28603988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28603988 | 10.1021/acs.jmedchem.7b00099 | Unchecked | 5 |
| 28530833 | 10.1021/acs.jmedchem.6b01444 | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine