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Compound Detail

CHEMBL2419515

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Cc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419515
Phase Preclinical
Structure Type MOL
InChI Key AXOSMMGWCJFHKI-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
2.84
ALogP
5
HBA
1
HBD
92.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O3S
MW 408.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.52

Activity Summary

IC50 10 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.96 7.96 11.0 3
A2780
CHEMBL614004
 IC50 7.96 7.96 11.0 1
HCT-116
CHEMBL394
 IC50 7.66 7.66 22.0 1
HT-1080
CHEMBL614580
 IC50 7.6 7.6 25.0 1
PC-3
CHEMBL390
 IC50 7.44 7.44 36.0 1
MIA PaCa-2
CHEMBL614725
 IC50 7.16 7.16 70.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 7.11 7.105 77.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 57.7 mL.min-1.kg-1 Mus musculus
CL 36.0 mL.min-1.kg-1 Mus musculus
CL 71.0 mL.min-1.kg-1 Mus musculus
CL 3.5 mL.min-1.kg-1 Homo sapiens
Cmax 330.0 nM Mus musculus
F 20.3 % Mus musculus
Fu 0.14 - Mus musculus
T1/2 1.85 hr Mus musculus
T1/2 1.12 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 11.0 nM 7.96 Cytotoxicity against human A2780 cells after 72 hrs by sulforhodamine B assay 23899614
Nicotinamide phosphoribosyltransferase IC50 = 11.0 nM 7.96 Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prio... 23899614
Nicotinamide phosphoribosyltransferase IC50 = 11.0 nM 7.96 Inhibition of human full length C-terminal His6-tagged NAMPT expressed in Escher... 27541271
Nicotinamide phosphoribosyltransferase IC50 = 11.0 nM 7.96 Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability ... 27541271
HCT-116 IC50 = 22.0 nM 7.66 Cytotoxicity against human HCT116 cells after 96 hrs 23899614
HT-1080 IC50 = 25.0 nM 7.6 Cytotoxicity against human HT1080 cells after 96 hrs 23899614
PC-3 IC50 = 36.0 nM 7.44 Cytotoxicity against human PC3 cells after 96 hrs 23899614
MIA PaCa-2 IC50 = 70.0 nM 7.16 Cytotoxicity against human MIAPaCa2 cells after 96 hrs 23899614
Cytochrome P450 2C9 IC50 = 77.0 nM 7.11 Inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate ... 23899614
Cytochrome P450 2C9 IC50 = 80.0 nM 7.1 Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as ... 27541271

Literature References

PubMed DOI Target Context # Activities
23899614 10.1016/j.bmcl.2013.06.090 Mus musculus 8
23899614 10.1016/j.bmcl.2013.06.090 Cytochrome P450 3A4 4
23899614 10.1016/j.bmcl.2013.06.090 PC-3 3
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 3A4 2
27541271 10.1021/acs.jmedchem.6b00697 Nicotinamide phosphoribosyltransferase 2
23899614 10.1016/j.bmcl.2013.06.090 HT-1080 2
23899614 10.1016/j.bmcl.2013.06.090 MIA PaCa-2 2
23899614 10.1016/j.bmcl.2013.06.090 HCT-116 2
23899614 10.1016/j.bmcl.2013.06.090 A2780 2
23899614 10.1016/j.bmcl.2013.06.090 Plasma 1
23899614 10.1016/j.bmcl.2013.06.090 MDCK 1
23899614 10.1016/j.bmcl.2013.06.090 Hepatocyte 1
23899614 10.1016/j.bmcl.2013.06.090 Liver 1
23899614 10.1016/j.bmcl.2013.06.090 Cytochrome P450 2C9 1
23899614 10.1016/j.bmcl.2013.06.090 Cytochrome P450 2C19 1
23899614 10.1016/j.bmcl.2013.06.090 Cytochrome P450 1A2 1
23899614 10.1016/j.bmcl.2013.06.090 Cytochrome P450 2D6 1
23899614 10.1016/j.bmcl.2013.06.090 No relevant target 1
23899614 10.1016/j.bmcl.2013.06.090 Liver microsomes 1
23899614 10.1016/j.bmcl.2013.06.090 Nicotinamide phosphoribosyltransferase 1

Data from ChEMBL 36 via Core Engine