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Compound Detail

CHEMBL3394722

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O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2cnccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3394722
Phase Preclinical
Structure Type MOL
InChI Key LAQHWPIUUQIIKZ-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
2.91
ALogP
6
HBA
2
HBD
104.4
PSA (Ų)
0.56
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 C25H30N4O4S
MW 482.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.38

Activity Summary

IC50 5 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 8.15 8.15 7.0 1
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.96 7.7733 11.0 3
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 7.0 nM 8.15 Antiproliferative activity against human A2780 cells after 72 hrs by SRB method 25556090
Nicotinamide phosphoribosyltransferase IC50 = 11.0 nM 7.96 Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli R... 25556090
Nicotinamide phosphoribosyltransferase IC50 = 20.7 nM 7.68 Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buff... -
Nicotinamide phosphoribosyltransferase IC50 = 20.7 nM 7.68 Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buff... -
Cytochrome P450 2C9 IC50 = 200.0 nM 6.7 Reversible inhibition of CYP2C9 in human liver microsomes 25556090

Literature References

PubMed DOI Target Context # Activities
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 3A4 4
25556090 10.1016/j.bmcl.2014.12.026 A2780 2
25556090 10.1016/j.bmcl.2014.12.026 MDCK 2
25556090 10.1016/j.bmcl.2014.12.026 Nicotinamide phosphoribosyltransferase 1
25556090 10.1016/j.bmcl.2014.12.026 No relevant target 1
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 2D6 1
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 1A2 1
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 2C19 1
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine