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Compound Detail

CHEMBL4458472

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O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1ccnn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458472
Phase Preclinical
Structure Type MOL
InChI Key RKIUCEIIPSZOJO-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
3.30
ALogP
8
HBA
1
HBD
103.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N8O
MW 430.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.72

Activity Summary

EC50 1 meas. best 7.45
IC50 1 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL3259474
 IC50 8.47 8.47 3.4 1
SH-SY5Y
CHEMBL614910
 EC50 7.45 7.45 35.4 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1616.0 ng.hr.mL-1 Mus musculus
CL 103.1 mL.min-1.kg-1 Mus musculus
T1/2 3.51 hr Mus musculus
Vd 31.3 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 3.4 nM 8.47 Inhibition of recombinant mouse wild-type NAMPT expressed in bacterial expressio... 31400709
SH-SY5Y EC50 = 35.4 nM 7.45 Cytotoxicity against human SH-SY5Y cells measured after 48 hrs by MTT assay 31400709

Literature References

PubMed DOI Target Context # Activities
31400709 10.1016/j.ejmech.2019.111576 ADMET 11
31400709 10.1016/j.ejmech.2019.111576 4T1 3
31400709 10.1016/j.ejmech.2019.111576 No relevant target 2
31400709 10.1016/j.ejmech.2019.111576 Lymphocyte 2
31400709 10.1016/j.ejmech.2019.111576 SH-SY5Y 2
31400709 10.1016/j.ejmech.2019.111576 TK6 2
31400709 10.1016/j.ejmech.2019.111576 Nicotinamide phosphoribosyltransferase 1

Data from ChEMBL 36 via Core Engine