Compound Detail
CHEMBL2297365
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Basic Information
| ChEMBL ID | CHEMBL2297365 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDYUNTKNISUYSH-BEQMOXJMSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
3.34
ALogP
4
HBA
1
HBD
47.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B16 CHEMBL381 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.29 | 5.29 | 5190.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.1 | 5.1 | 7930.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 5.04 | 5.04 | 9110.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.84 | 4.84 | 14340.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 4.7 | 4.7 | 19990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B16 | IC50 | = | 1900.0 | nM | 5.72 | Cytotoxicity against Mus musculus (mouse) B16 cells assessed as growth inhibitio... | - |
| L1210 | IC50 | = | 4300.0 | nM | 5.37 | Cytotoxicity against Mus musculus (mouse) L1210 cells assessed as growth inhibit... | - |
| HepG2 | IC50 | = | 5190.0 | nM | 5.29 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 36758308 |
| NCI-H460 | IC50 | = | 7930.0 | nM | 5.1 | Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... | 36758308 |
| MRC5 | IC50 | = | 9110.0 | nM | 5.04 | Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... | 36758308 |
| A549 | IC50 | = | 14340.0 | nM | 4.84 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 36758308 |
| HT-1080 | IC50 | = | 19990.0 | nM | 4.7 | Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability... | 36758308 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36758308 | 10.1016/j.ejmech.2023.115191 | NCI-H460 | 2 |
| - | 10.1007/s00044-013-0557-9 | L1210 | 1 |
| - | 10.1007/s00044-013-0557-9 | B16 | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | A549 | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | HepG2 | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | HT-1080 | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | MRC5 | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine