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Compound Detail

CHEMBL3094255

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N#C/N=C(\NCCCCCCS(=O)(=O)N(OCCN1CCOCC1)C1CCCCC1)Nc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094255
Phase Preclinical
Structure Type MOL
InChI Key KDVQZTHRZVDQFQ-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

535.7
MW (Da)
2.71
ALogP
8
HBA
2
HBD
132.2
PSA (Ų)
0.12
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H41N7O4S
MW 535.72
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness -1.37

Activity Summary

IC50 9 meas. best 10.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 10.6 9.93 0.0 2
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 9.52 9.52 0.3 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.52 9.52 0.3 1
MCF7
CHEMBL387
 IC50 9.48 9.1 0.3 2
PC-3
CHEMBL390
 IC50 9.28 9.28 0.5 1
HCT-116
CHEMBL394
 IC50 8.72 8.72 1.9 1
SK-OV-3
CHEMBL614925
 IC50 8.0 8.0 9.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 10184.0 ng.hr.mL-1 Mus musculus
CL 81.77 mL.min-1.kg-1 Mus musculus
Cmax 26319.72 nM Mus musculus
T1/2 0.18 hr Mus musculus
Tmax 0.08 hr Mus musculus
Vd 1.275 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 0.025 nM 10.6 Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr... 24164086
NON-PROTEIN TARGET IC50 = 0.3 nM 9.52 Cytotoxicity against human NYH cells by clonogenic assay 24164086
Nicotinamide phosphoribosyltransferase IC50 = 0.3 nM 9.52 Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substr... 24164086
MCF7 IC50 = 0.33 nM 9.48 Cytotoxicity against human MCF-7 cells assessed as growth inhibition after 72 hr... 24164086
PC-3 IC50 = 0.53 nM 9.28 Cytotoxicity against human PC3 cells by clonogenic assay 24164086
A2780 IC50 = 0.55 nM 9.26 Cytotoxicity against human A2780 cells after 24 hrs by clonogenic assay 24164086
MCF7 IC50 = 1.9 nM 8.72 Cytotoxicity against human MCF7 cells after 96 hrs by clonogenic assay 24164086
HCT-116 IC50 = 1.9 nM 8.72 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 24164086
SK-OV-3 IC50 = 9.9 nM 8.0 Cytotoxicity against human SKOV3 cells by clonogenic assay 24164086

Literature References

PubMed DOI Target Context # Activities
24164086 10.1021/jm4009949 Mus musculus 11
24164086 10.1021/jm4009949 A2780 8
24164086 10.1021/jm4009949 MCF7 3
24164086 10.1021/jm4009949 HCT-116 3
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 A-431 1
24164086 10.1021/jm4009949 Nicotinamide phosphoribosyltransferase 1

Data from ChEMBL 36 via Core Engine