Compound Detail
CHEMBL4873418
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
CC1CCN(CCCN2/C(=C/c3cc(/C=C/c4ccc(N(C)C)cc4)[n+](C)c4ccccc34)Sc3ccccc32)CC1.[I-]
Basic Information
| ChEMBL ID | CHEMBL4873418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXZRPPRUYIDRQX-UHFFFAOYSA-M |
| Parent Compound | CHEMBL5028875 |
| Active Moiety | CHEMBL5028875 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
575.9
MW (Da)
7.93
ALogP
4
HBA
0
HBD
13.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 4.96 | 4.96 | 11020.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.9 | 4.9 | 12630.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.84 | 4.84 | 14560.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 4.83 | 4.83 | 14690.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.67 | 4.67 | 21160.0 | 1 |
| 16HBE14o- CHEMBL4296395 | IC50 | 4.46 | 4.46 | 34770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 11020.0 | nM | 4.96 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 33559473 |
| MCF7 | IC50 | = | 12630.0 | nM | 4.9 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 33559473 |
| PC-3 | IC50 | = | 14560.0 | nM | 4.84 | Antiproliferative activity against human PC-3 cells assessed as reduction in cel... | 33559473 |
| U-87 MG | IC50 | = | 14690.0 | nM | 4.83 | Antiproliferative activity against human U87 cells assessed as reduction in cell... | 33559473 |
| HeLa | IC50 | = | 21160.0 | nM | 4.67 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 33559473 |
| 16HBE14o- | IC50 | = | 34770.0 | nM | 4.46 | Cytotoxicity against human 16HBE14o- cells assessed as cell viability incubated ... | 33559473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33559473 | 10.1021/acs.jmedchem.0c01656 | quadruplex DNA | 7 |
| 33559473 | 10.1021/acs.jmedchem.0c01656 | Unchecked | 2 |
| 33559473 | 10.1021/acs.jmedchem.0c01656 | DNA | 1 |
| 33559473 | 10.1021/acs.jmedchem.0c01656 | rRNA | 1 |
| 33559473 | 10.1021/acs.jmedchem.0c01656 | PC-3 | 1 |
| 33559473 | 10.1021/acs.jmedchem.0c01656 | HepG2 | 1 |
| 33559473 | 10.1021/acs.jmedchem.0c01656 | MCF7 | 1 |
| 33559473 | 10.1021/acs.jmedchem.0c01656 | U-87 MG | 1 |
| 33559473 | 10.1021/acs.jmedchem.0c01656 | HeLa | 1 |
| 33559473 | 10.1021/acs.jmedchem.0c01656 | 16HBE14o- | 1 |
| 33559473 | 10.1021/acs.jmedchem.0c01656 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine