Compound Detail
CHEMBL515242
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Basic Information
| ChEMBL ID | CHEMBL515242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHSYIDDDJZZVKM-KLCVKJMQSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
289.4
MW (Da)
3.67
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.7 | 5.7 | 1980.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.48 | 5.48 | 3320.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 5.42 | 5.42 | 3820.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.06 | 5.06 | 8770.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.97 | 4.97 | 10640.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.95 | 4.95 | 11320.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.57 | 4.57 | 26900.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.5 | 4.5 | 31270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1980.0 | nM | 5.7 | Cytotoxicity against human Molt4/C8 cells after 72 hrs | 18468733 |
| CCRF-CEM | IC50 | = | 3320.0 | nM | 5.48 | Cytotoxicity against human CEM cells after 72 hrs | 18468733 |
| HT-1080 | IC50 | = | 3820.0 | nM | 5.42 | Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability... | 36758308 |
| L1210 | IC50 | = | 8770.0 | nM | 5.06 | Cytotoxicity against mouse L1210 cells after 48 hrs | 18468733 |
| HepG2 | IC50 | = | 10640.0 | nM | 4.97 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 36758308 |
| A549 | IC50 | = | 11320.0 | nM | 4.95 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 36758308 |
| NCI-H460 | IC50 | = | 26900.0 | nM | 4.57 | Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... | 36758308 |
| MRC5 | IC50 | = | 31270.0 | nM | 4.5 | Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... | 36758308 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30523084 | 10.1126/science.aat9446 | Plasmodium berghei | 4 |
| 18468733 | 10.1016/j.ejmech.2008.03.015 | ADMET | 3 |
| 30523084 | 10.1126/science.aat9446 | HepG2-CD81 | 2 |
| 18468733 | 10.1016/j.ejmech.2008.03.015 | HSC-2 | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | ADMET | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | MRC5 | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | HT-1080 | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | HepG2 | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | A549 | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | NCI-H460 | 1 |
| 18468733 | 10.1016/j.ejmech.2008.03.015 | HSC-3 | 1 |
| 18468733 | 10.1016/j.ejmech.2008.03.015 | L1210 | 1 |
| 18468733 | 10.1016/j.ejmech.2008.03.015 | CCRF-CEM | 1 |
| 18468733 | 10.1016/j.ejmech.2008.03.015 | NON-PROTEIN TARGET | 1 |
| 18468733 | 10.1016/j.ejmech.2008.03.015 | Mus musculus | 1 |
| 18468733 | 10.1016/j.ejmech.2008.03.015 | HL-60 | 1 |
| 18468733 | 10.1016/j.ejmech.2008.03.015 | HSC-4 | 1 |
Data from ChEMBL 36 via Core Engine