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Compound Detail

CHEMBL5411672

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CS(=O)(=O)N1Cc2ccc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)cc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5411672
Phase Preclinical
Structure Type MOL
InChI Key GJNVRRLYQDPTMH-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
2.27
ALogP
7
HBA
3
HBD
113.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21F3N6O2S
MW 430.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.48

Activity Summary

IC50 10 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 8.62 8.62 2.4 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.77 7.645 16.9 2
BaF3
CHEMBL614524
 IC50 7.57 7.41 27.2 5
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.45 7.45 35.2 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 4.67 4.67 21348.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1657.82 ng.hr.mL-1 Mus musculus
AUC 1677.76 ng.hr.mL-1 Mus musculus
CL 198.68 mL.min-1.kg-1 Mus musculus
Cmax 2204.62 nM Mus musculus
T1/2 1.2 hr Mus musculus
Tmax 0.5 hr Mus musculus
Vd 20.62 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 2.38 nM 8.62 Antiproliferative activity against human MV4-11 cells expressing FLT3 ITD/TKD mu... 38389894
Receptor-type tyrosine-protein kinase FLT3 IC50 = 16.86 nM 7.77 Inhibition of wildtype FLT3 (unknown origin) using peptide substrate incubated f... 38389894
BaF3 IC50 = 27.22 nM 7.57 Antiproliferative activity against mouse BaF3 cells expressing FLT3 D835V mutant... 38389894
BaF3 IC50 = 29.26 nM 7.53 Antiproliferative activity against mouse BaF3 cells expressing FLT3 F691L mutant... 38389894
Receptor-type tyrosine-protein kinase FLT3 IC50 = 30.12 nM 7.52 Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate incubat... 38389894
BaF3 IC50 = 30.17 nM 7.52 Antiproliferative activity against mouse BaF3 cells expressing FLT3 ITD mutant a... 38389894
BaF3 IC50 = 30.77 nM 7.51 Antiproliferative activity against mouse BaF3 cells expressing FLT3 D835F mutant... 38389894
Serine/threonine-protein kinase Chk1 IC50 = 35.19 nM 7.45 Inhibition of CHK1 (unknown origin) using peptide substrate incubated for 1 hrs ... 38389894
BaF3 IC50 = 121.6 nM 6.92 Antiproliferative activity against mouse BaF3 cells expressing FLT3 ITD D835Y mu... 38389894
Mast/stem cell growth factor receptor Kit IC50 = 21348.5 nM 4.67 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 ADMET 7
38389894 10.1039/d3md00597f BaF3 5
38389894 10.1039/d3md00597f Receptor-type tyrosine-protein kinase FLT3 2
38389894 10.1039/d3md00597f Serine/threonine-protein kinase Chk1 1
38389894 10.1039/d3md00597f MV4-11 1
38389894 10.1039/d3md00597f Mast/stem cell growth factor receptor Kit 1
38389894 10.1039/d3md00597f Unchecked 1
38389894 10.1039/d3md00597f Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine