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Compound Detail

CHEMBL3897803

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O=C(NCc1ccc([S@@+]([O-])c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3897803
Phase Preclinical
Structure Type MOL
InChI Key YKTUZLHYXSJRBO-GDLZYMKVSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
3.60
ALogP
5
HBA
1
HBD
91.1
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 C20H13F2N3O3S
MW 413.41
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.15

Activity Summary

IC50 3 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.22 8.11 6.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 6.0 nM 8.22 Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability ... 27541271
Nicotinamide phosphoribosyltransferase IC50 = 10.0 nM 8.0 Inhibition of human full length C-terminal His6-tagged NAMPT expressed in Escher... 27541271
Cytochrome P450 2C9 IC50 = 1000.0 nM 6.0 Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as ... 27541271

Literature References

PubMed DOI Target Context # Activities
27541271 10.1021/acs.jmedchem.6b00697 Nicotinamide phosphoribosyltransferase 2
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 3A4 2
27541271 10.1021/acs.jmedchem.6b00697 NON-PROTEIN TARGET 2
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 2C9 1
27541271 10.1021/acs.jmedchem.6b00697 No relevant target 1

Data from ChEMBL 36 via Core Engine