Compound Detail
CHEMBL357217
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Basic Information
| ChEMBL ID | CHEMBL357217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBLWSLZYYZHSRG-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
1
Known Names
Molecular Properties
356.3
MW (Da)
2.73
ALogP
7
HBA
0
HBD
100.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.29
Ki 1 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 CHEMBL3623 | Ki | 6.35 | 6.35 | 450.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.29 | 6.245 | 508.0 | 2 |
| NCI-H596 CHEMBL612256 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.55 | 5.55 | 2810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 | Ki | = | 450.0 | nM | 6.35 | Inhibition of recombinant human NQO1 expressed in Escherichia coli using DCPIP a... | 29712428 |
| MIA PaCa-2 | IC50 | = | 508.0 | nM | 6.29 | Cytotoxicity against human MIA PaCa2 cells after 72 hrs by MTT assay | 17944451 |
| MIA PaCa-2 | IC50 | = | 629.0 | nM | 6.2 | Cytotoxicity against human MIA PaCa2 cells after 4 hrs by MTT assay | 17944451 |
| NCI-H596 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity was measured on non-small cell lung cancer(NSCLC) in H596 cell line... | 9822546 |
| NCI-H460 | IC50 | = | 2810.0 | nM | 5.55 | Cytotoxicity was measured on non-small cell lung cancer(NSCLC) in H460 cell line... | 9822546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29712428 | 10.1021/acs.jmedchem.8b00124 | NAD(P)H dehydrogenase [quinone] 1 | 3 |
| 9822546 | 10.1021/jm980328r | NAD(P)H dehydrogenase [quinone] 1 | 2 |
| 17944451 | 10.1021/jm070396q | MIA PaCa-2 | 2 |
| 9822546 | 10.1021/jm980328r | NCI-H460 | 1 |
| 9822546 | 10.1021/jm980328r | NCI-H596 | 1 |
| 9822546 | 10.1021/jm980328r | Unchecked | 1 |
| 17944451 | 10.1021/jm070396q | NAD(P)H dehydrogenase [quinone] 1 | 1 |
Data from ChEMBL 36 via Core Engine