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Compound Detail

CHEMBL1586371

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O=S(=O)(c1ccc(NC(=S)NCc2cccnc2)cc1)N1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1586371
Phase Preclinical
Structure Type MOL
InChI Key NIADLWNDYLCGNO-UHFFFAOYSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
2.74
ALogP
4
HBA
2
HBD
74.3
PSA (Ų)
0.76
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 C18H22N4O2S2
MW 390.53
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.42

Activity Summary

IC50 10 meas. best 8.15
EC50 4 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.15 7.8775 7.0 4
A2780
CHEMBL614004
 IC50 8.15 7.2533 7.0 3
BJ
CHEMBL614358
 EC50 6.23 6.1867 594.0 3
CT26
CHEMBL613866
 IC50 5.34 5.34 4600.0 1
HepG2
CHEMBL395
 IC50 5.28 5.28 5300.0 1
Unchecked
CHEMBL612545
 EC50 4.69 4.69 20548.0 1
HCT-116
CHEMBL394
 IC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 7.0 nM 8.15 Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated fo... 23617784
A2780 IC50 = 7.0 nM 8.15 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 38580317
Nicotinamide phosphoribosyltransferase IC50 = 7.0 nM 8.15 Inhibition of His-tagged human NAMPT expressed in Escherichia coli BL21 CodonPlu... 38244254
Nicotinamide phosphoribosyltransferase IC50 = 9.9 nM 8.0 Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 ... 28885834
Nicotinamide phosphoribosyltransferase IC50 = 61.0 nM 7.21 Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 m... 36563407
A2780 IC50 = 130.0 nM 6.89 Antiproliferative activity against human A2780 cells incubated for 72 hrs in car... 36563407
A2780 IC50 = 190.0 nM 6.72 Cytotoxicity against human A2780 cells after 72 hrs by SRB assay 23617784
BJ EC50 = 594.0 nM 6.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 623.0 nM 6.21 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 767.0 nM 6.12 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
CT26 IC50 = 4600.0 nM 5.34 Antiproliferative activity against mouse CT26 cells 36563407
HepG2 IC50 = 5300.0 nM 5.28 Cytotoxicity in human HepG2 cells assessed as reduction in cell viability after ... 28885834
Unchecked EC50 = 20548.0 nM 4.69 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
HCT-116 IC50 = 41000.0 nM 4.39 Cytotoxicity in human HCT116 cells assessed as reduction in cell viability after... 28885834

Literature References

PubMed DOI Target Context # Activities
28885834 10.1021/acs.jmedchem.7b00467 HCT-116 4
36563407 10.1021/acs.jmedchem.2c01990 A2780 3
36563407 10.1021/acs.jmedchem.2c01990 von Hippel-Lindau disease tumor suppressor/Nicotinamide phosphoribosyltransferase 2
28885834 10.1021/acs.jmedchem.7b00467 HepG2 1
38244254 10.1016/j.bmc.2024.117595 Nicotinamide phosphoribosyltransferase 1
38580317 10.1021/acs.jmedchem.3c02112 A2780 1
36563407 10.1021/acs.jmedchem.2c01990 CT26 1
36563407 10.1021/acs.jmedchem.2c01990 von Hippel-Lindau disease tumor suppressor-Nicotinamide phosphoribosyltransferase 1
36563407 10.1021/acs.jmedchem.2c01990 Nicotinamide phosphoribosyltransferase 1
36563407 10.1021/acs.jmedchem.2c01990 ADMET 1
23617784 10.1021/jm400186h Liver microsomes 1
28885834 10.1021/acs.jmedchem.7b00467 Histone deacetylase 1 1
28885834 10.1021/acs.jmedchem.7b00467 Nicotinamide phosphoribosyltransferase 1
23617784 10.1021/jm400186h Nicotinamide phosphoribosyltransferase 1
23617784 10.1021/jm400186h A2780 1
23617784 10.1021/jm400186h No relevant target 1
23617784 10.1021/jm400186h Liver 1

Data from ChEMBL 36 via Core Engine