Compound Detail
CHEMBL3398294
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Basic Information
| ChEMBL ID | CHEMBL3398294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJWTWNKKVWBIKG-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
272.3
MW (Da)
2.62
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| NAD(P)H dehydrogenase [quinone] 1 CHEMBL3623 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.8 | 4.45 | 16000.0 | 2 |
| NADPH--cytochrome P450 reductase CHEMBL2169731 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 630.0 | nM | 6.2 | Antiplasmodial activity against Chloroquine resistant Plasmodium falciparum FcB1... | 33333397 |
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 11000.0 | nM | 4.96 | Substrate activity at NQO1 in human A549 cells assessed as NQO1-mediated two-ele... | 28214631 |
| A549 | IC50 | = | 16000.0 | nM | 4.8 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 25677663 |
| NADPH--cytochrome P450 reductase | IC50 | = | 19000.0 | nM | 4.72 | Substrate activity at CPR in human L02 cells assessed as CPR-mediated one-electr... | 28214631 |
| A549 | IC50 | = | 79000.0 | nM | 4.1 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay in presence of N... | 25677663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25677663 | 10.1016/j.bmcl.2015.01.057 | A549 | 3 |
| 25677663 | 10.1016/j.bmcl.2015.01.057 | NAD(P)H dehydrogenase [quinone] 1 | 2 |
| 28214631 | 10.1016/j.ejmech.2017.02.004 | NAD(P)H dehydrogenase [quinone] 1 | 2 |
| 28214631 | 10.1016/j.ejmech.2017.02.004 | NADPH--cytochrome P450 reductase | 2 |
| 28214631 | 10.1016/j.ejmech.2017.02.004 | Unchecked | 2 |
| 28214631 | 10.1016/j.ejmech.2017.02.004 | No relevant target | 1 |
| 33333397 | 10.1016/j.ejmech.2020.113084 | Plasmodium falciparum | 1 |
| 33333397 | 10.1016/j.ejmech.2020.113084 | Plasmodium berghei | 1 |
Data from ChEMBL 36 via Core Engine