Compound Detail
CHEMBL124373
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Basic Information
| ChEMBL ID | CHEMBL124373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWGHRNQPAMSGPF-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
2.43
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 5 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 9.02 | 8.77 | 0.9 | 2 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959 | IC50 | 7.3 | 7.175 | 50.0 | 2 |
| L1210 CHEMBL386 | IC50 | 6.87 | 6.87 | 135.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 0.95 | nM | 9.02 | Cytotoxicity against human HCT116 cells after 96 hrs by MTT assay | 21859103 |
| HCT-116 | IC50 | = | 3.01 | nM | 8.52 | Cytotoxicity against human HCT116 cells after 24 hrs by MTT assay | 21859103 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectroph... | 20356739 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 90.0 | nM | 7.05 | Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectroph... | 21859103 |
| L1210 | IC50 | = | 135.0 | nM | 6.87 | In vitro inhibitory activity against murine L1210 leukemia | 1732555 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1732555 | 10.1021/jm00080a026 | Mus musculus | 3 |
| 1732555 | 10.1021/jm00080a026 | L1210 | 2 |
| 21859103 | 10.1021/jm200416e | HCT-116 | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine