Compound Detail
CHEMBL5429026
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Basic Information
| ChEMBL ID | CHEMBL5429026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQLZHKJQZMMJOM-MDZDMXLPSA-N |
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names
Molecular Properties
531.5
MW (Da)
5.22
ALogP
4
HBA
1
HBD
65.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 9.82 | 9.82 | 0.1 | 1 |
| LN-18 CHEMBL4296458 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| CT26 CHEMBL613866 | IC50 | 7.66 | 7.66 | 21.8 | 1 |
| B16 CHEMBL381 | IC50 | 7.28 | 7.28 | 52.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1482000.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.01558 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase | IC50 | = | 0.15 | nM | 9.82 | Inhibition of recombinant human NAMPT preincubated for 5 mins followed by NAM ad... | 38060985 |
| LN-18 | IC50 | = | 0.7 | nM | 9.15 | Antitumor activity against human LN-18 cells assessed as inhibition of cell viab... | 38060985 |
| Unchecked | IC50 | = | 5.1 | nM | 8.29 | Antitumor activity against human Hepa1-6 cells assessed as inhibition of cell vi... | 38060985 |
| CT26 | IC50 | = | 21.8 | nM | 7.66 | Antitumor activity against mouse CT26 cells assessed as inhibition of cell viabi... | 38060985 |
| B16 | IC50 | = | 52.4 | nM | 7.28 | Antitumor activity against mouse B16 cells assessed as inhibition of cell viabil... | 38060985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38060985 | 10.1021/acs.jmedchem.3c01362 | Unchecked | 8 |
| 38060985 | 10.1021/acs.jmedchem.3c01362 | CT26 | 6 |
| 38060985 | 10.1021/acs.jmedchem.3c01362 | ADMET | 4 |
| 38060985 | 10.1021/acs.jmedchem.3c01362 | B16 | 3 |
| 38060985 | 10.1021/acs.jmedchem.3c01362 | LN-18 | 3 |
| 38060985 | 10.1021/acs.jmedchem.3c01362 | Nicotinamide phosphoribosyltransferase | 2 |
| 38060985 | 10.1021/acs.jmedchem.3c01362 | HepG2 | 2 |
| 38060985 | 10.1021/acs.jmedchem.3c01362 | Calf thymus DNA | 1 |
| 38060985 | 10.1021/acs.jmedchem.3c01362 | A549 | 1 |
| 38060985 | 10.1021/acs.jmedchem.3c01362 | NCI-H1299 | 1 |
| 38060985 | 10.1021/acs.jmedchem.3c01362 | HCT-116 | 1 |
| 38060985 | 10.1021/acs.jmedchem.3c01362 | MDA-MB-231 | 1 |
| 38060985 | 10.1021/acs.jmedchem.3c01362 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine