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Compound Detail

CHEMBL3394720

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O=C(NCc1ccc(S(=O)(=O)C2CCN(C3COC3)CC2)cc1)c1cc2ccncc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3394720
Phase Preclinical
Structure Type MOL
InChI Key ULGUHGGFMDWSJN-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
2.39
ALogP
7
HBA
1
HBD
101.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N3O5S
MW 455.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.18

Activity Summary

IC50 4 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 7.85 7.85 14.0 1
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.75 7.74 17.8 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 14.0 nM 7.85 Antiproliferative activity against human A2780 cells after 72 hrs by SRB method 25556090
Nicotinamide phosphoribosyltransferase IC50 = 17.8 nM 7.75 Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buff... -
Nicotinamide phosphoribosyltransferase IC50 = 17.8 nM 7.75 Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buff... -
Nicotinamide phosphoribosyltransferase IC50 = 19.0 nM 7.72 Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli R... 25556090

Literature References

PubMed DOI Target Context # Activities
25556090 10.1016/j.bmcl.2014.12.026 A2780 2
25556090 10.1016/j.bmcl.2014.12.026 MDCK 2
25556090 10.1016/j.bmcl.2014.12.026 Nicotinamide phosphoribosyltransferase 1
25556090 10.1016/j.bmcl.2014.12.026 No relevant target 1

Data from ChEMBL 36 via Core Engine