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

CHEMBL5401267

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
CS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5401267
Phase Preclinical
Structure Type MOL
InChI Key PROGKLMIRQVLRO-UHFFFAOYSA-N
9
Targets
14
Activities
1
Assay Types
7
PK Parameters
17
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
2.32
ALogP
7
HBA
3
HBD
113.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23F3N6O2S
MW 444.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.52

Activity Summary

IC50 14 meas. best 8.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 8.53 8.53 3.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.79 7.715 16.4 2
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.59 7.59 25.6 1
BaF3
CHEMBL614524
 IC50 7.58 7.458 26.4 5
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.08 6.08 833.5 1
Ribosomal protein S6 kinase
CHEMBL3832633
 IC50 6.08 6.08 834.9 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 6.06 6.06 864.6 1
Aurora kinase A
CHEMBL4722
 IC50 5.73 5.73 1863.5 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 4.98 4.98 10497.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2736.58 ng.hr.mL-1 Mus musculus
AUC 2753.85 ng.hr.mL-1 Mus musculus
CL 121.04 mL.min-1.kg-1 Mus musculus
Cmax 4978.85 nM Mus musculus
T1/2 1.1 hr Mus musculus
Tmax 0.5 hr Mus musculus
Vd 11.52 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 2.96 nM 8.53 Antiproliferative activity against human MV4-11 cells expressing FLT3 ITD/TKD mu... 38389894
Receptor-type tyrosine-protein kinase FLT3 IC50 = 16.39 nM 7.79 Inhibition of wildtype FLT3 (unknown origin) using peptide substrate incubated f... 38389894
Receptor-type tyrosine-protein kinase FLT3 IC50 = 22.8 nM 7.64 Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate incubat... 38389894
Serine/threonine-protein kinase Chk1 IC50 = 25.63 nM 7.59 Inhibition of CHK1 (unknown origin) using peptide substrate incubated for 1 hrs ... 38389894
BaF3 IC50 = 26.37 nM 7.58 Antiproliferative activity against mouse BaF3 cells expressing FLT3 D835V mutant... 38389894
BaF3 IC50 = 28.96 nM 7.54 Antiproliferative activity against mouse BaF3 cells expressing FLT3 F691L mutant... 38389894
BaF3 IC50 = 29.3 nM 7.53 Antiproliferative activity against mouse BaF3 cells expressing FLT3 D835F mutant... 38389894
BaF3 IC50 = 30.24 nM 7.52 Antiproliferative activity against mouse BaF3 cells expressing FLT3 ITD mutant a... 38389894
BaF3 IC50 = 75.81 nM 7.12 Antiproliferative activity against mouse BaF3 cells expressing FLT3 ITD D835Y mu... 38389894
Ribosomal protein S6 kinase IC50 = 834.85 nM 6.08 Inhibition of p70S6K (unknown origin) using peptide substrate incubated for 1 hr... 38389894
Cyclin-dependent kinase 2 IC50 = 833.5 nM 6.08 Inhibition of CDK2 (unknown origin) incubated for 1 hrs by fluorescence micropla... 38389894
Interleukin-1 receptor-associated kinase 4 IC50 = 864.6 nM 6.06 Inhibition of IRAK4 (unknown origin) using peptide substrate incubated for 1 hrs... 38389894
Aurora kinase A IC50 = 1863.5 nM 5.73 Inhibition of Aurora A (unknown origin) expressed in Escherichia coli using pept... 38389894
Mast/stem cell growth factor receptor Kit IC50 = 10497.5 nM 4.98 Inhibition of c-kit (unknown origin) using peptide substrate incubated for 1 hrs... 38389894

Literature References

PubMed DOI Target Context # Activities
38389894 10.1039/d3md00597f Receptor-type tyrosine-protein kinase FLT3 9
38389894 10.1039/d3md00597f ADMET 7
38389894 10.1039/d3md00597f BaF3 5
38389894 10.1039/d3md00597f Serine/threonine-protein kinase Chk1 3
38389894 10.1039/d3md00597f Unchecked 3
38389894 10.1039/d3md00597f Serine/threonine-protein kinase 17B 1
38389894 10.1039/d3md00597f Serine/threonine-protein kinase pim-1 1
38389894 10.1039/d3md00597f Epidermal growth factor receptor 1
38389894 10.1039/d3md00597f Tyrosine-protein kinase BTK 1
38389894 10.1039/d3md00597f Tyrosine-protein kinase JAK3 1
38389894 10.1039/d3md00597f Aurora kinase A 1
38389894 10.1039/d3md00597f Cyclin-dependent kinase 2 1
38389894 10.1039/d3md00597f Ribosomal protein S6 kinase 1
38389894 10.1039/d3md00597f Interleukin-1 receptor-associated kinase 4 1
38389894 10.1039/d3md00597f Voltage-gated inwardly rectifying potassium channel KCNH2 1
38389894 10.1039/d3md00597f Mast/stem cell growth factor receptor Kit 1
38389894 10.1039/d3md00597f MV4-11 1

Data from ChEMBL 36 via Core Engine