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Compound Detail

CHEMBL3394719

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CC(C)CN1CCC(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3394719
Phase Preclinical
Structure Type MOL
InChI Key FJWQSGSAPLRSAJ-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
3.65
ALogP
6
HBA
1
HBD
92.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N3O4S
MW 455.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.45

Activity Summary

IC50 4 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 7.6 7.6 25.0 1
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.44 7.405 36.6 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 25.0 nM 7.6 Antiproliferative activity against human A2780 cells after 72 hrs by SRB method 25556090
Nicotinamide phosphoribosyltransferase IC50 = 36.6 nM 7.44 Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buff... -
Nicotinamide phosphoribosyltransferase IC50 = 43.0 nM 7.37 Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli R... 25556090
Cytochrome P450 2C9 IC50 = 190.0 nM 6.72 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