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Compound Detail

CHEMBL3127520

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O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@@H]1C[C@H]1c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127520
Phase Preclinical
Structure Type MOL
InChI Key YERMBKYNILMCNC-VQTJNVASSA-N
5
Targets
7
Activities
1
Assay Types
5
PK Parameters
13
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.66
ALogP
4
HBA
1
HBD
76.1
PSA (Ų)
0.74
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 C21H18N2O3S
MW 378.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.45

Activity Summary

IC50 7 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.11 7.06 7.8 2
A2780
CHEMBL614004
 IC50 7.89 7.89 13.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.96 6.44 110.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.31 6.31 490.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.12 5.12 7600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 63.0 mL.min-1.kg-1 Mus musculus
CL 76.0 mL.min-1.kg-1 Mus musculus
CL 7.0 mL.min-1.kg-1 Homo sapiens
CL 9.0 mL.min-1.kg-1 Homo sapiens
Fu - - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 7.8 nM 8.11 Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escheri... 24405419
A2780 IC50 = 13.0 nM 7.89 Antiproliferative activity against human A2780 cells after 72 hrs by sulforhodam... 24405419
Cytochrome P450 3A4 IC50 = 110.0 nM 6.96 Reversible inhibition of CYP3A4 in human liver microsomes using testosterone as ... 24405419
Cytochrome P450 2C9 IC50 = 490.0 nM 6.31 Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as... 24405419
Nicotinamide phosphoribosyltransferase IC50 = 980.0 nM 6.01 Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escheri... 24405419
Cytochrome P450 3A4 IC50 = 1200.0 nM 5.92 Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as sub... 24405419
Cytochrome P450 2D6 IC50 = 7600.0 nM 5.12 Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan... 24405419

Literature References

PubMed DOI Target Context # Activities
24405419 10.1021/jm4015108 Cytochrome P450 3A4 4
24405419 10.1021/jm4015108 A2780 4
24405419 10.1021/jm4015108 No relevant target 2
24405419 10.1021/jm4015108 Liver microsome 2
24405419 10.1021/jm4015108 Nicotinamide phosphoribosyltransferase 2
24405419 10.1021/jm4015108 Plasma 1
24405419 10.1021/jm4015108 Hepatocyte 1
24405419 10.1021/jm4015108 ADMET 1
24405419 10.1021/jm4015108 Cytochrome P450 2C9 1
24405419 10.1021/jm4015108 Cytochrome P450 2C19 1
24405419 10.1021/jm4015108 Cytochrome P450 1A2 1
24405419 10.1021/jm4015108 Cytochrome P450 2D6 1
24405419 10.1021/jm4015108 MDCK 1

Data from ChEMBL 36 via Core Engine