Compound Detail
CHEMBL125082
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Basic Information
| ChEMBL ID | CHEMBL125082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAHBHXJBZIGLGG-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
3.21
ALogP
6
HBA
2
HBD
69.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 9.03 | 8.645 | 0.9 | 2 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959 | IC50 | 7.8 | 7.535 | 16.0 | 2 |
| L1210 CHEMBL386 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 0.93 | nM | 9.03 | Cytotoxicity against human HCT116 cells after 96 hrs by MTT assay | 21859103 |
| HCT-116 | IC50 | = | 5.46 | nM | 8.26 | Cytotoxicity against human HCT116 cells after 24 hrs by MTT assay | 21859103 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 16.0 | nM | 7.8 | Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectroph... | 20356739 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 54.0 | nM | 7.27 | Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectroph... | 21859103 |
| L1210 | IC50 | = | 250.0 | nM | 6.6 | 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 |
| - | 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