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Compound Detail

CHEMBL2420620

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O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2cnccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2420620
Phase Preclinical
Structure Type MOL
InChI Key DPYKXHOJAOLOOC-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
4
PK Parameters
14
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
3.60
ALogP
4
HBA
2
HBD
91.9
PSA (Ų)
0.51
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 C21H15F2N3O3S
MW 427.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.57

Activity Summary

IC50 7 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.3 8.125 5.0 4
A2780
CHEMBL614004
 IC50 8.3 8.3 5.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 7.22 7.22 60.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.0 mL.min-1.kg-1 Homo sapiens
CL 70.0 mL.min-1.kg-1 Mus musculus
Fu 0.028 - Homo sapiens
Fu 0.028 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 5.0 nM 8.3 Antiproliferative activity against human A2780 cells assessed as growth inhibiti... 23859118
A2780 IC50 = 5.0 nM 8.3 Antiproliferative activity against human A2780 cells after 72 hrs by SRB method 25556090
Nicotinamide phosphoribosyltransferase IC50 = 5.0 nM 8.3 Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability ... 27541271
Nicotinamide phosphoribosyltransferase IC50 = 8.0 nM 8.1 Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escheric... 23859118
Nicotinamide phosphoribosyltransferase IC50 = 8.0 nM 8.1 Inhibition of human full length C-terminal His6-tagged NAMPT expressed in Escher... 27541271
Nicotinamide phosphoribosyltransferase IC50 = 10.0 nM 8.0 Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli R... 25556090
Cytochrome P450 2C9 IC50 = 60.0 nM 7.22 Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as ... 27541271

Literature References

PubMed DOI Target Context # Activities
23859118 10.1021/jm4008664 Plasma 2
23859118 10.1021/jm4008664 ADMET 2
23859118 10.1021/jm4008664 Liver 2
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 3A4 2
25556090 10.1016/j.bmcl.2014.12.026 A2780 2
25556090 10.1016/j.bmcl.2014.12.026 MDCK 2
27541271 10.1021/acs.jmedchem.6b00697 Nicotinamide phosphoribosyltransferase 2
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 3A4 2
23859118 10.1021/jm4008664 MDCK 1
23859118 10.1021/jm4008664 A2780 1
23859118 10.1021/jm4008664 Nicotinamide phosphoribosyltransferase 1
25556090 10.1016/j.bmcl.2014.12.026 Nicotinamide phosphoribosyltransferase 1
25556090 10.1016/j.bmcl.2014.12.026 No relevant target 1
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine