Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3394734

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3394734
Phase Preclinical
Structure Type MOL
InChI Key GUOKRDAMSCOAIA-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
14
PK Parameters
17
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
3.26
ALogP
6
HBA
1
HBD
102.2
PSA (Ų)
0.52
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 C20H13F2N3O4S
MW 429.40
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.59

Activity Summary

IC50 7 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.25 8.1175 5.6 4
A2780
CHEMBL614004
 IC50 8.22 8.22 6.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.7 6.7 200.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1417.02 ng.hr.mL-1 Rattus norvegicus
AUC 14170.2 ng.hr.mL-1 Canis lupus familiaris
CL 40.0 mL.min-1.kg-1 Rattus norvegicus
CL 6.7 mL.min-1.kg-1 Canis lupus familiaris
Cmax 1000.0 nM Rattus norvegicus
Cmax 4700.0 nM Canis lupus familiaris
F 61.0 % Rattus norvegicus
F 115.0 % Canis lupus familiaris
Fu 0.1 - Homo sapiens
Fu 0.14 - Rattus norvegicus
Fu 0.12 - Canis lupus familiaris
Fu 0.15 - Mus musculus
T1/2 1.0 hr Rattus norvegicus
T1/2 4.7 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 5.6 nM 8.25 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 = 6.0 nM 8.22 Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability ... 27541271
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 = 10.0 nM 8.0 Inhibition of human full length C-terminal His6-tagged NAMPT expressed in Escher... 27541271
Cytochrome P450 2C9 IC50 = 200.0 nM 6.7 Reversible inhibition of CYP2C9 in human liver microsomes 25556090
Cytochrome P450 2C9 IC50 = 200.0 nM 6.7 Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as ... 27541271

Literature References

PubMed DOI Target Context # Activities
25556090 10.1016/j.bmcl.2014.12.026 Rattus norvegicus 6
25556090 10.1016/j.bmcl.2014.12.026 Canis familiaris 6
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 3A4 4
25556090 10.1016/j.bmcl.2014.12.026 Plasma 4
27541271 10.1021/acs.jmedchem.6b00697 NON-PROTEIN TARGET 2
25556090 10.1016/j.bmcl.2014.12.026 No relevant target 2
25556090 10.1016/j.bmcl.2014.12.026 MDCK 2
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 3A4 2
25556090 10.1016/j.bmcl.2014.12.026 A2780 2
27541271 10.1021/acs.jmedchem.6b00697 Nicotinamide phosphoribosyltransferase 2
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 2C9 1
27541271 10.1021/acs.jmedchem.6b00697 No relevant target 1
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 2C9 1
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 2C19 1
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 1A2 1
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 2D6 1
25556090 10.1016/j.bmcl.2014.12.026 Nicotinamide phosphoribosyltransferase 1

Data from ChEMBL 36 via Core Engine