Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3394724

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)CN1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3394724
Phase Preclinical
Structure Type MOL
InChI Key CIUHVWRNTOWXDH-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
9
PK Parameters
11
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
3.99
ALogP
5
HBA
1
HBD
81.4
PSA (Ų)
0.56
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 C24H29N3O3S
MW 439.58
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.04

Activity Summary

IC50 13 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 8.7 8.55 2.0 2
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.33 7.369 4.7 10
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.72 5.72 1900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 118.69 ng.hr.mL-1 Rattus norvegicus
CL 225.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 70.0 nM Rattus norvegicus
F 31.0 % Rattus norvegicus
Fu 0.2 - Homo sapiens
Fu 0.31 - Rattus norvegicus
Fu - - Canis lupus familiaris
Fu 0.32 - Mus musculus
T1/2 0.93 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 2.0 nM 8.7 Antiproliferative activity against human A2780 cells after 72 hrs by SRB method 25556090
A2780 IC50 = 4.0 nM 8.4 Antiproliferative activity against human A2780 cells after 72 hrs by SRB method 25556090
Nicotinamide phosphoribosyltransferase IC50 = 4.7 nM 8.33 Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buff... -
Nicotinamide phosphoribosyltransferase IC50 = 7.23 nM 8.14 Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buff... -
Nicotinamide phosphoribosyltransferase IC50 = 8.0 nM 8.1 Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli R... 25556090
Nicotinamide phosphoribosyltransferase IC50 = 9.3 nM 8.03 Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buff... -
Nicotinamide phosphoribosyltransferase IC50 = 9.3 nM 8.03 Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buff... -
Nicotinamide phosphoribosyltransferase IC50 = 9.33 nM 8.03 Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buff... -
Nicotinamide phosphoribosyltransferase IC50 = 22.0 nM 7.66 Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli R... 25556090
Nicotinamide phosphoribosyltransferase IC50 = 1600.0 nM 5.8 Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli R... 25556090
Nicotinamide phosphoribosyltransferase IC50 = 1600.0 nM 5.8 Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buff... -
Nicotinamide phosphoribosyltransferase IC50 = 1700.0 nM 5.77 Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buff... -
Cytochrome P450 2C9 IC50 = 1900.0 nM 5.72 Reversible inhibition of CYP2C9 in human liver microsomes 25556090

Literature References

PubMed DOI Target Context # Activities
25556090 10.1016/j.bmcl.2014.12.026 A2780 6
25556090 10.1016/j.bmcl.2014.12.026 MDCK 6
25556090 10.1016/j.bmcl.2014.12.026 Rattus norvegicus 6
25556090 10.1016/j.bmcl.2014.12.026 No relevant target 4
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 3A4 4
25556090 10.1016/j.bmcl.2014.12.026 Plasma 4
25556090 10.1016/j.bmcl.2014.12.026 Nicotinamide phosphoribosyltransferase 3
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 2D6 2
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 2C9 2
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 1A2 1
25556090 10.1016/j.bmcl.2014.12.026 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine