Compound Detail
CHEMBL2313430
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CCCCCCCCCCCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
Basic Information
| ChEMBL ID | CHEMBL2313430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFOKZRCSHDMJIN-UHFFFAOYSA-M |
| Parent Compound | CHEMBL2365996 |
| Active Moiety | CHEMBL2365996 |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
490.7
MW (Da)
7.39
ALogP
4
HBA
0
HBD
40.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 7.0 | 6.79 | 100.0 | 2 |
| HT-29 CHEMBL384 | IC50 | 6.55 | 6.29 | 280.0 | 2 |
| C6 CHEMBL614657 | IC50 | 5.91 | 5.91 | 1240.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.34 | 5.34 | 4550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 23182088 |
| HepG2 | IC50 | = | 260.0 | nM | 6.58 | Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay | 23182088 |
| HT-29 | IC50 | = | 280.0 | nM | 6.55 | Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay | 23182088 |
| HT-29 | IC50 | = | 930.0 | nM | 6.03 | Cytotoxicity against human HT-29 cells after 24 hrs by MTT assay | 23182088 |
| C6 | IC50 | = | 1240.0 | nM | 5.91 | Cytotoxicity against rat C6 cells assessed as inhibition of cell proliferation a... | - |
| NON-PROTEIN TARGET | IC50 | = | 4550.0 | nM | 5.34 | Cytotoxicity against human U87 cells assessed as inhibition of cell proliferatio... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00264D | C6 | 5 |
| - | 10.1039/C4MD00264D | NON-PROTEIN TARGET | 4 |
| 23182088 | 10.1016/j.bmcl.2012.10.098 | HT-29 | 2 |
| 23182088 | 10.1016/j.bmcl.2012.10.098 | HepG2 | 2 |
| - | 10.1039/C4MD00264D | ADMET | 2 |
| 23182088 | 10.1016/j.bmcl.2012.10.098 | NON-PROTEIN TARGET | 1 |
| - | 10.1039/C4MD00264D | No relevant target | 1 |
| - | 10.1039/C4MD00264D | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine