Compound Detail
CHEMBL3621411
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CCCCCCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[I-]
Basic Information
| ChEMBL ID | CHEMBL3621411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTXHAQXFVJHSHE-UHFFFAOYSA-M |
| Parent Compound | CHEMBL3623907 |
| Active Moiety | CHEMBL3623907 |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
504.7
MW (Da)
7.56
ALogP
4
HBA
0
HBD
40.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H446 CHEMBL612440 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.91 | 5.91 | 1230.0 | 1 |
| C6 CHEMBL614657 | IC50 | 5.78 | 5.78 | 1650.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.57 | 5.57 | 2720.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 5.56 | 5.56 | 2780.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.51 | 5.51 | 3090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H446 | IC50 | = | 650.0 | nM | 6.19 | Antiproliferative activity against human NCI-H446 cells assessed as reduction in... | 38086195 |
| A549 | IC50 | = | 860.0 | nM | 6.07 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 38086195 |
| Unchecked | IC50 | = | 1230.0 | nM | 5.91 | Cytotoxicity against HBE (human bronchial epithelial) cells assessed as reductio... | 38086195 |
| C6 | IC50 | = | 1650.0 | nM | 5.78 | Cytotoxicity against rat C6 cells assessed as inhibition of cell proliferation a... | - |
| HepG2 | IC50 | = | 2720.0 | nM | 5.57 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 38086195 |
| L02 | IC50 | = | 2780.0 | nM | 5.56 | Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ... | 38086195 |
| NON-PROTEIN TARGET | IC50 | = | 3090.0 | nM | 5.51 | Cytotoxicity against human U87 cells assessed as inhibition of cell proliferatio... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00264D | C6 | 6 |
| - | 10.1039/C4MD00264D | NON-PROTEIN TARGET | 5 |
| - | 10.1039/C4MD00264D | ADMET | 2 |
| - | 10.1039/C4MD00264D | No relevant target | 1 |
| - | 10.1039/C4MD00264D | Unchecked | 1 |
| 38086195 | 10.1016/j.ejmech.2023.115996 | Unchecked | 1 |
| 38086195 | 10.1016/j.ejmech.2023.115996 | NCI-H446 | 1 |
| 38086195 | 10.1016/j.ejmech.2023.115996 | A549 | 1 |
| 38086195 | 10.1016/j.ejmech.2023.115996 | L02 | 1 |
| 38086195 | 10.1016/j.ejmech.2023.115996 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine