Compound Detail
CHEMBL4875036
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Basic Information
| ChEMBL ID | CHEMBL4875036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXGBWFUYFCVMHL-OTYYAQKOSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
6.94
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.45
EC50 2 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 5.64 | 5.64 | 2290.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.45 | 5.45 | 3540.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.4 | 5.4 | 3960.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.22 | 5.22 | 6060.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 5.2 | 5.2 | 6340.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.66 | 4.66 | 21910.0 | 1 |
| BJ CHEMBL614358 | EC50 | 4.63 | 4.63 | 23500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 2290.0 | nM | 5.64 | Antimalarial activity against CQ-sensitive Plasmodium falciparum 3D7 MRA-102 inf... | 34157390 |
| HepG2 | IC50 | = | 3540.0 | nM | 5.45 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 36758308 |
| A549 | IC50 | = | 3960.0 | nM | 5.4 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 36758308 |
| NCI-H460 | IC50 | = | 6060.0 | nM | 5.22 | Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... | 36758308 |
| HT-1080 | IC50 | = | 6340.0 | nM | 5.2 | Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability... | 36758308 |
| MRC5 | IC50 | = | 21910.0 | nM | 4.66 | Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... | 36758308 |
| BJ | EC50 | = | 23500.0 | nM | 4.63 | Cytotoxicity against human BJ cells assessed as reduction in cell viability | 34157390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34157390 | 10.1016/j.bmcl.2021.128216 | No relevant target | 1 |
| 34157390 | 10.1016/j.bmcl.2021.128216 | ADMET | 1 |
| 34157390 | 10.1016/j.bmcl.2021.128216 | BJ | 1 |
| 34157390 | 10.1016/j.bmcl.2021.128216 | Plasmodium falciparum | 1 |
| 36758308 | 10.1016/j.ejmech.2023.115191 | NCI-H460 | 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