Compound Detail
CHEMBL3621412
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CCCCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[I-]
Basic Information
| ChEMBL ID | CHEMBL3621412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKASRMSRXGFEGS-UHFFFAOYSA-M |
| Parent Compound | CHEMBL3623949 |
| Active Moiety | CHEMBL3623949 |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
6.78
ALogP
4
HBA
0
HBD
40.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H446 CHEMBL612440 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| C6 CHEMBL614657 | IC50 | 5.95 | 5.95 | 1120.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.93 | 5.93 | 1180.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.82 | 5.82 | 1520.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.44 | 5.44 | 3650.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.88 | 4.88 | 13340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H446 | IC50 | = | 830.0 | nM | 6.08 | Antiproliferative activity against human NCI-H446 cells assessed as reduction in... | 38086195 |
| C6 | IC50 | = | 1120.0 | nM | 5.95 | Cytotoxicity against rat C6 cells assessed as inhibition of cell proliferation a... | - |
| A549 | IC50 | = | 1180.0 | nM | 5.93 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 38086195 |
| Unchecked | IC50 | = | 1520.0 | nM | 5.82 | Cytotoxicity against HBE (human bronchial epithelial) cells assessed as reductio... | 38086195 |
| NON-PROTEIN TARGET | IC50 | = | 3650.0 | nM | 5.44 | Cytotoxicity against human U87 cells assessed as inhibition of cell proliferatio... | - |
| L02 | IC50 | = | 3800.0 | nM | 5.42 | Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ... | 38086195 |
| HepG2 | IC50 | = | 13340.0 | nM | 4.88 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 38086195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00264D | C6 | 6 |
| - | 10.1039/C4MD00264D | NON-PROTEIN TARGET | 5 |
| - | 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