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

CHEMBL3593290

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
CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)nc(C)n4)s3)cc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3593290
Phase Preclinical
Structure Type MOL
InChI Key DXJBIXWCJZKEHQ-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

533.7
MW (Da)
4.99
ALogP
10
HBA
3
HBD
124.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N9O2S
MW 533.66
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -2.19

Activity Summary

IC50 10 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.0 7.8067 10.0 6
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.6 7.6 25.0 1
Aurora kinase A
CHEMBL4722
 IC50 7.5 7.5 32.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.01 7.01 97.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1075.0 ng.hr.mL-1 Rattus norvegicus
AUC 942.0 ng.hr.mL-1 Mus musculus
CL 82.0 mL.min-1.kg-1 Mus musculus
CL 31.6 mL.min-1.kg-1 Rattus norvegicus
Cmax 228.61 nM Rattus norvegicus
Cmax 314.81 nM Mus musculus
F 20.0 % Rattus norvegicus
F 35.0 % Mus musculus
T1/2 1.8 hr Mus musculus
T1/2 4.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 10.0 nM 8.0 Inhibition of FLT3 ITD F691L mutant (unknown origin) phosphorylation expressed i... 26081023
Receptor-type tyrosine-protein kinase FLT3 IC50 = 10.0 nM 8.0 Inhibition of FLT3 ITD D835Y mutant (unknown origin) phosphorylation expressed i... 26081023
Receptor-type tyrosine-protein kinase FLT3 IC50 = 10.0 nM 8.0 Inhibition of FLT3 ITD mutant (unknown origin) phosphorylation expressed in HEK2... 26081023
Receptor-type tyrosine-protein kinase FLT3 IC50 = 10.0 nM 8.0 Inhibition of wild type FLT3 (unknown origin) phosphorylation expressed in HEK29... 26081023
Vascular endothelial growth factor receptor 2 IC50 = 25.0 nM 7.6 Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unkno... 26081023
Aurora kinase A IC50 = 32.0 nM 7.5 Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unkn... 26081023
Receptor-type tyrosine-protein kinase FLT3 IC50 = 38.0 nM 7.42 Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown or... 26081023
Receptor-type tyrosine-protein kinase FLT3 IC50 = 38.0 nM 7.42 Inhibition of wild type recombinant GST-tagged FLT3 (Y567 to S993 residues) (unk... 31721578
Mast/stem cell growth factor receptor Kit IC50 = 97.0 nM 7.01 Inhibition of recombinant N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(... 31721578
Mast/stem cell growth factor receptor Kit IC50 = 97.0 nM 7.01 Inhibition of recombinant human N-terminal 6x-His-tagged c-KIT (547 to 935 resid... 30968693

Literature References

PubMed DOI Target Context # Activities
26081023 10.1016/j.ejmech.2015.05.008 Receptor-type tyrosine-protein kinase FLT3 15
26081023 10.1016/j.ejmech.2015.05.008 Mus musculus 9
26081023 10.1016/j.ejmech.2015.05.008 Rattus norvegicus 6
26081023 10.1016/j.ejmech.2015.05.008 MV4-11 4
26081023 10.1016/j.ejmech.2015.05.008 Platelet-derived growth factor receptor alpha 4
26081023 10.1016/j.ejmech.2015.05.008 Proto-oncogene tyrosine-protein kinase receptor Ret 3
26081023 10.1016/j.ejmech.2015.05.008 Tyrosine-protein kinase ABL1 2
30968693 10.1021/acs.jmedchem.8b01845 GISTT1 2
26081023 10.1016/j.ejmech.2015.05.008 Vascular endothelial growth factor receptor 2 2
26081023 10.1016/j.ejmech.2015.05.008 Aurora kinase A 2
26081023 10.1016/j.ejmech.2015.05.008 Tyrosine-protein kinase Lyn 2
26081023 10.1016/j.ejmech.2015.05.008 Proto-oncogene tyrosine-protein kinase Src 1
26081023 10.1016/j.ejmech.2015.05.008 Macrophage colony-stimulating factor 1 receptor 1
26081023 10.1016/j.ejmech.2015.05.008 Bcr/Abl fusion protein 1
26081023 10.1016/j.ejmech.2015.05.008 U-937 1
26081023 10.1016/j.ejmech.2015.05.008 Tyrosine-protein kinase Lck 1
26081023 10.1016/j.ejmech.2015.05.008 Platelet-derived growth factor receptor beta 1
26081023 10.1016/j.ejmech.2015.05.008 NON-PROTEIN TARGET 1
26081023 10.1016/j.ejmech.2015.05.008 Aurora kinase B 1
26081023 10.1016/j.ejmech.2015.05.008 High affinity nerve growth factor receptor 1

Data from ChEMBL 36 via Core Engine