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Compound Detail

CHEMBL3105156

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CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3105156
Phase Preclinical
Structure Type MOL
InChI Key NGQPRVWTFNBUHA-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
4.11
ALogP
4
HBA
2
HBD
88.2
PSA (Ų)
0.62
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 C23H25N3O3S
MW 423.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.82

Activity Summary

IC50 11 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.72 7.6867 19.0 3
A2780
CHEMBL614004
 IC50 6.92 6.92 120.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.8 6.5133 160.0 3
PC-3
CHEMBL390
 IC50 6.66 6.66 217.0 1
HCT-116
CHEMBL394
 IC50 6.57 6.57 271.0 1
RCC4
CHEMBL4483279
 IC50 5.1 5.1 7900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 19.0 nM 7.72 Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escher... 24433859
Nicotinamide phosphoribosyltransferase IC50 = 19.0 nM 7.72 Inhibition of NAMPT (unknown origin) 38244254
Nicotinamide phosphoribosyltransferase IC50 = 24.0 nM 7.62 Inhibition of NAMPT in human A2780 cells assessed as reduction in NAD level afte... 24433859
A2780 IC50 = 120.0 nM 6.92 Antiproliferative activity against human A2780 cells after 72 hrs by SRB assay 24433859
A2780 IC50 = 120.0 nM 6.92 Antiproliferative activity against human A2780 cells 38244254
NON-PROTEIN TARGET IC50 = 160.0 nM 6.8 Cytotoxicity against human RCC4 cells after 4 days by XTT assay 24387866
NON-PROTEIN TARGET IC50 = 213.0 nM 6.67 Antiproliferative activity against human HT1080 cells after 96 hrs by CyQuant-ba... 24433859
PC-3 IC50 = 217.0 nM 6.66 Antiproliferative activity against human PC3 cells after 96 hrs by CyQuant-based... 24433859
HCT-116 IC50 = 271.0 nM 6.57 Antiproliferative activity against human HCT116 cells after 96 hrs by CyQuant-ba... 24433859
NON-PROTEIN TARGET IC50 = 855.0 nM 6.07 Antiproliferative activity against human MIAPaCa2 cells after 96 hrs by CyQuant-... 24433859
RCC4 IC50 = 7900.0 nM 5.1 Growth inhibition of VHL-deficient human RCC4 cells by XTT assay 28042452

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
24433859 10.1016/j.bmcl.2013.12.062 NON-PROTEIN TARGET 4
24387866 10.1016/j.bmc.2013.12.028 NON-PROTEIN TARGET 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
24433859 10.1016/j.bmcl.2013.12.062 PC-3 2
24433859 10.1016/j.bmcl.2013.12.062 HCT-116 2
24433859 10.1016/j.bmcl.2013.12.062 Nicotinamide phosphoribosyltransferase 2
24433859 10.1016/j.bmcl.2013.12.062 A2780 1
28042452 10.1039/C6MD00287K RCC4 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
24387866 10.1016/j.bmc.2013.12.028 Unchecked 1
- 10.6019/EOS300108 HepG2 1
38244254 10.1016/j.bmc.2024.117595 Nicotinamide phosphoribosyltransferase 1
38244254 10.1016/j.bmc.2024.117595 A2780 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine