Compound Detail
CHEMBL5202802
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Cc1c(CNc2ccc(CCNC(=O)/C=C/c3cccnc3)cc2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
Basic Information
| ChEMBL ID | CHEMBL5202802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLJAUZKCZAINLG-XNTDXEJSSA-N |
3
Targets
9
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
6.63
ALogP
6
HBA
2
HBD
101.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 6.74 | 6.74 | 183.0 | 2 |
| A549 CHEMBL392 | IC50 | 5.94 | 5.94 | 1150.0 | 1 |
| A549/TR CHEMBL4483226 | IC50 | 5.39 | 4.875 | 4100.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 5.8 | % | Rattus norvegicus |
| F | 5.8 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase | IC50 | = | 183.0 | nM | 6.74 | Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assa... | 35640078 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 183.0 | nM | 6.74 | Inhibition of NAMPT (unknown origin) | 37413882 |
| A549 | IC50 | = | 1150.0 | nM | 5.94 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 35640078 |
| A549/TR | IC50 | = | 4100.0 | nM | 5.39 | Antiproliferative activity against human A549/Taxol cells assessed as inhibition... | 35640078 |
| A549/TR | IC50 | = | 11820.0 | nM | 4.93 | Antiproliferative activity against human A549/Taxol cells assessed as inhibition... | 35640078 |
| A549/TR | IC50 | = | 14480.0 | nM | 4.84 | Antiproliferative activity against human A549/Taxol cells assessed as inhibition... | 35640078 |
| A549/TR | IC50 | = | 45290.0 | nM | 4.34 | Antiproliferative activity against human A549/Taxol cells assessed as inhibition... | 35640078 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35640078 | 10.1021/acs.jmedchem.2c00077 | A549/TR | 24 |
| 35640078 | 10.1021/acs.jmedchem.2c00077 | ADMET | 17 |
| 35640078 | 10.1021/acs.jmedchem.2c00077 | Unchecked | 3 |
| 37413882 | 10.1016/j.ejmech.2023.115607 | A549 | 2 |
| 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 | L02 | 1 |
| 37413882 | 10.1016/j.ejmech.2023.115607 | Nicotinamide phosphoribosyltransferase | 1 |
| 37413882 | 10.1016/j.ejmech.2023.115607 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine