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Compound Detail

CHEMBL4470375

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O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1cc(CN2CCCCC2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4470375
Phase Preclinical
Structure Type MOL
InChI Key CAGNIRFOEPUSHK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

527.7
MW (Da)
4.29
ALogP
9
HBA
1
HBD
106.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37N9O
MW 527.68
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.78

Activity Summary

IC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL3259474
 IC50 7.77 7.77 17.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 17.1 nM 7.77 Inhibition of recombinant mouse wild-type NAMPT expressed in bacterial expressio... 31400709

Literature References

PubMed DOI Target Context # Activities
31400709 10.1016/j.ejmech.2019.111576 SH-SY5Y 2
31400709 10.1016/j.ejmech.2019.111576 No relevant target 1
31400709 10.1016/j.ejmech.2019.111576 Nicotinamide phosphoribosyltransferase 1

Data from ChEMBL 36 via Core Engine