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Compound Detail

CHEMBL3394736

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O=C(NCc1ccc([S+]([O-])c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3394736
Phase Preclinical
Structure Type MOL
InChI Key YKTUZLHYXSJRBO-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
9
PK Parameters
11
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
3.60
ALogP
5
HBA
1
HBD
91.1
PSA (Ų)
0.51
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 C20H13F2N3O3S
MW 413.41
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.15

Activity Summary

IC50 9 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.32 7.3983 4.8 6
A2780
CHEMBL614004
 IC50 8.22 7.87 6.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 496.09 ng.hr.mL-1 Rattus norvegicus
CL 105.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1000.0 nM Rattus norvegicus
F 62.0 % Rattus norvegicus
Fu 0.14 - Homo sapiens
Fu 0.23 - Rattus norvegicus
Fu 0.19 - Canis lupus familiaris
Fu 0.21 - Mus musculus
T1/2 0.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 4.8 nM 8.32 Biochemical Inhibition Assay: The NAMPT Enzymatic Reaction. The NAMPT enzymatic ... -
A2780 IC50 = 6.0 nM 8.22 Antiproliferative activity against human A2780 cells after 72 hrs by SRB method 25556090
Nicotinamide phosphoribosyltransferase IC50 = 10.0 nM 8.0 Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli R... 25556090
Nicotinamide phosphoribosyltransferase IC50 = 21.1 nM 7.68 Biochemical Inhibition Assay: The NAMPT Enzymatic Reaction. The NAMPT enzymatic ... -
A2780 IC50 = 30.0 nM 7.52 Antiproliferative activity against human A2780 cells after 72 hrs by SRB method 25556090
Nicotinamide phosphoribosyltransferase IC50 = 36.0 nM 7.44 Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli R... 25556090
Nicotinamide phosphoribosyltransferase IC50 = 330.0 nM 6.48 Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli R... 25556090
Nicotinamide phosphoribosyltransferase IC50 = 340.0 nM 6.47 Biochemical Inhibition Assay: The NAMPT Enzymatic Reaction. The NAMPT enzymatic ... -
Cytochrome P450 2C9 IC50 = 1000.0 nM 6.0 Reversible inhibition of CYP2C9 in human liver microsomes 25556090

Literature References

PubMed DOI Target Context # Activities
25556090 10.1016/j.bmcl.2014.12.026 A2780 6
25556090 10.1016/j.bmcl.2014.12.026 MDCK 6
25556090 10.1016/j.bmcl.2014.12.026 Rattus norvegicus 6
25556090 10.1016/j.bmcl.2014.12.026 No relevant target 4
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 3A4 4
25556090 10.1016/j.bmcl.2014.12.026 Plasma 4
25556090 10.1016/j.bmcl.2014.12.026 Nicotinamide phosphoribosyltransferase 3
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 2D6 1
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 1A2 1
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 2C19 1
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine