Compound Detail
CHEMBL5201382
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Cc1c(CNCc2ccc(NC(=O)/C=C/c3cccnc3)cc2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
Basic Information
| ChEMBL ID | CHEMBL5201382 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBCCTNLFSMLQDE-XNTDXEJSSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
6.58
ALogP
6
HBA
2
HBD
101.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 5.61 | 5.61 | 2450.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.49 | 5.49 | 3210.0 | 1 |
| A549/TR CHEMBL4483226 | IC50 | 4.8 | 4.8 | 15700.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.11 | 4.11 | 78600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase | IC50 | = | 2450.0 | nM | 5.61 | Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assa... | 35640078 |
| A549 | IC50 | = | 3210.0 | nM | 5.49 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 35640078 |
| A549/TR | IC50 | = | 15700.0 | nM | 4.8 | Antiproliferative activity against human A549/Taxol cells assessed as inhibition... | 35640078 |
| L02 | IC50 | = | 78600.0 | nM | 4.11 | Antiproliferative activity against human L02 cells assessed as inhibition of cel... | 35640078 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35640078 | 10.1021/acs.jmedchem.2c00077 | A549 | 1 |
| 35640078 | 10.1021/acs.jmedchem.2c00077 | Nicotinamide phosphoribosyltransferase | 1 |
| 35640078 | 10.1021/acs.jmedchem.2c00077 | NAD(P)H dehydrogenase [quinone] 1 | 1 |
| 35640078 | 10.1021/acs.jmedchem.2c00077 | A549/TR | 1 |
| 35640078 | 10.1021/acs.jmedchem.2c00077 | L02 | 1 |
| 35640078 | 10.1021/acs.jmedchem.2c00077 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine