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Compound Detail

CHEMBL3394738

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CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3394738
Phase Preclinical
Structure Type MOL
InChI Key LOBWMLUMWDKDBA-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
14
PK Parameters
20
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
2.76
ALogP
8
HBA
1
HBD
120.0
PSA (Ų)
0.50
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 C20H19N5O4S
MW 425.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.73

Activity Summary

IC50 10 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.96 7.51 11.0 4
A2780
CHEMBL614004
 IC50 7.96 7.96 11.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.6 7.48 25.0 3
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.8 6.8 160.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1276.41 ng.hr.mL-1 Rattus norvegicus
AUC 11913.16 ng.hr.mL-1 Canis lupus familiaris
CL 55.0 mL.min-1.kg-1 Rattus norvegicus
CL 9.8 mL.min-1.kg-1 Canis lupus familiaris
Cmax 1500.0 nM Rattus norvegicus
Cmax 8600.0 nM Canis lupus familiaris
F 74.0 % Rattus norvegicus
F 141.0 % Canis lupus familiaris
Fu 0.12 - Homo sapiens
Fu 0.27 - Rattus norvegicus
Fu 0.26 - Canis lupus familiaris
Fu 0.14 - Mus musculus
T1/2 2.3 hr Rattus norvegicus
T1/2 1.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 11.0 nM 7.96 Antiproliferative activity against human A2780 cells after 72 hrs by SRB method 25556090
Nicotinamide phosphoribosyltransferase IC50 = 11.0 nM 7.96 Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability ... 27541271
NON-PROTEIN TARGET IC50 = 25.0 nM 7.6 Antiproliferative activity against human HCT116 cells after 72 hrs by SRB method 25556090
NON-PROTEIN TARGET IC50 = 35.0 nM 7.46 Antiproliferative activity against human HT1080 cells after 72 hrs by SRB method 25556090
Nicotinamide phosphoribosyltransferase IC50 = 39.0 nM 7.41 Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli R... 25556090
Nicotinamide phosphoribosyltransferase IC50 = 39.0 nM 7.41 Inhibition of human full length C-terminal His6-tagged NAMPT expressed in Escher... 27541271
NON-PROTEIN TARGET IC50 = 42.0 nM 7.38 Antiproliferative activity against human PC3 cells after 72 hrs by SRB method 25556090
Nicotinamide phosphoribosyltransferase IC50 = 55.5 nM 7.26 Biochemical Inhibition Assay: The NAMPT Enzymatic Reaction. The NAMPT enzymatic ... -
Cytochrome P450 2C9 IC50 = 160.0 nM 6.8 Reversible inhibition of CYP2C9 in human liver microsomes 25556090
Cytochrome P450 2C9 IC50 = 160.0 nM 6.8 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 NON-PROTEIN TARGET 8
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
25556090 10.1016/j.bmcl.2014.12.026 A2780 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
27541271 10.1021/acs.jmedchem.6b00697 Nicotinamide phosphoribosyltransferase 2
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 2C19 1
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 1A2 1
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 2D6 1
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 2C9 1
25556090 10.1016/j.bmcl.2014.12.026 Mus musculus 1
25556090 10.1016/j.bmcl.2014.12.026 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