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Compound Detail

CHEMBL2419536

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O=C(NCc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1)N1Cc2ccncc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419536
Phase Preclinical
Structure Type MOL
InChI Key CKEMRULMINKIFO-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
2.56
ALogP
5
HBA
1
HBD
85.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N5O3S
MW 469.61
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.65

Activity Summary

IC50 3 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 8.25 8.25 5.6 1
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.13 8.13 7.4 2

Pharmacokinetic Data

Parameter Value Units Species
CL 6.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 5.6 nM 8.25 Cytotoxicity against human A2780 cells after 72 hrs by sulforhodamine B assay 23899614
Nicotinamide phosphoribosyltransferase IC50 = 7.4 nM 8.13 Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prio... 23899614
Nicotinamide phosphoribosyltransferase IC50 = 7.36 nM 8.13 Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buff... -

Literature References

PubMed DOI Target Context # Activities
23899614 10.1016/j.bmcl.2013.06.090 A2780 2
23899614 10.1016/j.bmcl.2013.06.090 No relevant target 1
23899614 10.1016/j.bmcl.2013.06.090 Liver microsomes 1
23899614 10.1016/j.bmcl.2013.06.090 Nicotinamide phosphoribosyltransferase 1

Data from ChEMBL 36 via Core Engine