Compound Detail
CHEMBL124374
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL124374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKYXFJYABODRFA-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
2.12
ALogP
6
HBA
2
HBD
69.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 9.43 | 9.11 | 0.4 | 2 |
| L1210 CHEMBL386 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959 | IC50 | 7.08 | 6.805 | 83.0 | 2 |
| NAD(P)H dehydrogenase [quinone] 1 CHEMBL3623 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 0.37 | nM | 9.43 | Cytotoxicity against human HCT116 cells after 96 hrs by MTT assay | 21859103 |
| HCT-116 | IC50 | = | 1.61 | nM | 8.79 | Cytotoxicity against human HCT116 cells after 24 hrs by MTT assay | 21859103 |
| L1210 | IC50 | = | 48.0 | nM | 7.32 | In vitro inhibitory activity against murine L1210 leukemia | 1732555 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 83.0 | nM | 7.08 | Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectroph... | 21859103 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 296.0 | nM | 6.53 | Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectroph... | 20356739 |
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human recombinant NQO1 | 17011189 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1732555 | 10.1021/jm00080a026 | L1210 | 2 |
| 1732555 | 10.1021/jm00080a026 | Mus musculus | 2 |
| 21859103 | 10.1021/jm200416e | HCT-116 | 2 |
| 17011189 | 10.1016/j.bmcl.2006.09.015 | NAD(P)H dehydrogenase [quinone] 1 | 1 |
| 20356739 | 10.1016/j.bmcl.2010.03.051 | Ribosyldihydronicotinamide dehydrogenase [quinone] | 1 |
| 20356739 | 10.1016/j.bmcl.2010.03.051 | HCT-116 | 1 |
| 20356739 | 10.1016/j.bmcl.2010.03.051 | Nucleic Acid | 1 |
| 21859103 | 10.1021/jm200416e | Ribosyldihydronicotinamide dehydrogenase [quinone] | 1 |
| - | 10.1007/s00044-011-9816-9 | P388 | 1 |
| 22003274 | 10.1007/s00044-010-9487-y | DNA | 1 |
| 22003274 | 10.1007/s00044-010-9487-y | P388 | 1 |
Data from ChEMBL 36 via Core Engine