Compound Detail
CHEMBL124629
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Basic Information
| ChEMBL ID | CHEMBL124629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEZYUEYLARXRME-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
3.20
ALogP
6
HBA
1
HBD
58.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectroph... | 20356739 |
| L1210 | IC50 | = | 1800.0 | nM | 5.75 | 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 |
| 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 |
| - | 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