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Compound Detail

CHEMBL3094257

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N#C/N=C(\NCCCCCCS(=O)(=O)N(CCF)OCC1CCCCC1)Nc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094257
Phase Preclinical
Structure Type MOL
InChI Key FVPBIEOUUNHZLP-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
3.59
ALogP
6
HBA
2
HBD
119.7
PSA (Ų)
0.14
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H35FN6O3S
MW 482.63
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -1.11

Activity Summary

IC50 10 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.3 10.3 0.1 1
A2780
CHEMBL614004
 IC50 10.28 9.825 0.1 2
MCF7
CHEMBL387
 IC50 10.0 9.505 0.1 2
PC-3
CHEMBL390
 IC50 9.46 9.46 0.3 1
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.49 8.49 3.2 1
SK-OV-3
CHEMBL614925
 IC50 8.47 8.47 3.4 1
HCT-116
CHEMBL394
 IC50 8.44 8.44 3.6 1
DU-145
CHEMBL613508
 IC50 8.19 8.19 6.4 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 47514.0 ng.hr.mL-1 Mus musculus
CL 17.53 mL.min-1.kg-1 Mus musculus
Cmax 162691.92 nM Mus musculus
T1/2 0.36 hr Mus musculus
Tmax 0.08 hr Mus musculus
Vd 0.547 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.05 nM 10.3 Cytotoxicity against human NYH cells by clonogenic assay 24164086
A2780 IC50 = 0.052 nM 10.28 Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr... 24164086
MCF7 IC50 = 0.1 nM 10.0 Cytotoxicity against human MCF-7 cells assessed as growth inhibition after 72 hr... 24164086
PC-3 IC50 = 0.35 nM 9.46 Cytotoxicity against human PC3 cells by clonogenic assay 24164086
A2780 IC50 = 0.43 nM 9.37 Cytotoxicity against human A2780 cells after 16 hrs by clonogenic assay 24164086
MCF7 IC50 = 0.98 nM 9.01 Cytotoxicity against human MCF7 cells after 96 hrs by clonogenic assay 24164086
Nicotinamide phosphoribosyltransferase IC50 = 3.2 nM 8.49 Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substr... 24164086
SK-OV-3 IC50 = 3.4 nM 8.47 Cytotoxicity against human SKOV3 cells by clonogenic assay 24164086
HCT-116 IC50 = 3.6 nM 8.44 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 24164086
DU-145 IC50 = 6.39 nM 8.19 Cytotoxicity against human DU145 cells by clonogenic assay 24164086

Literature References

PubMed DOI Target Context # Activities
24164086 10.1021/jm4009949 Mus musculus 10
24164086 10.1021/jm4009949 A2780 7
24164086 10.1021/jm4009949 MCF7 3
24164086 10.1021/jm4009949 HCT-116 3
24164086 10.1021/jm4009949 A-431 1
24164086 10.1021/jm4009949 SK-OV-3 1
24164086 10.1021/jm4009949 PC-3 1
24164086 10.1021/jm4009949 NON-PROTEIN TARGET 1
24164086 10.1021/jm4009949 DU-145 1
24164086 10.1021/jm4009949 Nicotinamide phosphoribosyltransferase 1

Data from ChEMBL 36 via Core Engine