Compound Detail

CHEMBL4553725

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C=CS(=O)(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4553725
Phase	Preclinical
Structure Type	MOL
InChI Key	OXJJSKDUGJXXAV-RGEXLXHISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

485.6

MW (Da)

3.08

ALogP

HBA

HBD

123.4

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 6 meas. best 9.08

IC50 2 meas. best 8.22

Ki 1 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	9.08	8.4767	0.8	6
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.7	8.7	2.0	1
MV4-11 CHEMBL613835	IC50	8.22	8.22	6.0	1
MOLM-14 CHEMBL3706570	IC50	8.11	8.11	7.8	1

Parameter	Value	Units	Species
T1/2	0.85	hr	-
T1/2	0.4667	hr	-
T1/2	2.167	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	Kd	=	0.83	nM	9.08	Binding affinity to human FLT3 ITD/D835V double mutant expressed in baculovirus ...	30742435
Receptor-type tyrosine-protein kinase FLT3	Kd	=	1.3	nM	8.89	Binding affinity to human FLT3 D835H mutant expressed in baculovirus expression ...	30742435
Receptor-type tyrosine-protein kinase FLT3	Kd	=	1.5	nM	8.82	Binding affinity to human FLT3 ITD/F691L double mutant expressed in baculovirus ...	30742435
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1.98	nM	8.7	Irreversible inhibition of recombinant human FLT3 D835Y mutant (571 to 993 resid...	30742435
Receptor-type tyrosine-protein kinase FLT3	Kd	=	2.3	nM	8.64	Binding affinity to non-auto-inhibited form of wild type human N-terminal GST-ta...	30742435
Receptor-type tyrosine-protein kinase FLT3	Kd	=	5.8	nM	8.24	Binding affinity to human FLT3 ITD mutant expressed in baculovirus expression sy...	30742435
MV4-11	IC50	=	6.0	nM	8.22	Cytotoxicity in human MV4-11 cells assessed as inhibition of cellular viability ...	30742435
MOLM-14	IC50	=	7.8	nM	8.11	Cytotoxicity in human MOLM14 cells assessed as inhibition of cellular viability ...	30742435
Receptor-type tyrosine-protein kinase FLT3	Kd	=	65.0	nM	7.19	Binding affinity to auto-inhibited form of wild type human N-terminal GST-tagged...	30742435

PubMed	DOI	Target Context	# Activities
30742435	10.1021/acs.jmedchem.8b01714	Receptor-type tyrosine-protein kinase FLT3	24
30742435	10.1021/acs.jmedchem.8b01714	MV4-11	9
30742435	10.1021/acs.jmedchem.8b01714	No relevant target	6
30742435	10.1021/acs.jmedchem.8b01714	Interleukin-1 receptor-associated kinase 1	1
30742435	10.1021/acs.jmedchem.8b01714	ADMET	1
30742435	10.1021/acs.jmedchem.8b01714	Tyrosine-protein kinase receptor UFO	1
30742435	10.1021/acs.jmedchem.8b01714	Tyrosine-protein kinase Lck	1
30742435	10.1021/acs.jmedchem.8b01714	Tyrosine-protein kinase Lyn	1
30742435	10.1021/acs.jmedchem.8b01714	Proto-oncogene tyrosine-protein kinase receptor Ret	1
30742435	10.1021/acs.jmedchem.8b01714	Platelet-derived growth factor receptor beta	1
30742435	10.1021/acs.jmedchem.8b01714	Platelet-derived growth factor receptor alpha	1
30742435	10.1021/acs.jmedchem.8b01714	Glycogen synthase kinase-3 beta	1
30742435	10.1021/acs.jmedchem.8b01714	Glycogen synthase kinase-3 alpha	1
30742435	10.1021/acs.jmedchem.8b01714	Mitogen-activated protein kinase 1	1
30742435	10.1021/acs.jmedchem.8b01714	Mast/stem cell growth factor receptor Kit	1
30742435	10.1021/acs.jmedchem.8b01714	Mitogen-activated protein kinase 3	1
30742435	10.1021/acs.jmedchem.8b01714	MOLM-14	1
30742435	10.1021/acs.jmedchem.8b01714	Jurkat	1
30742435	10.1021/acs.jmedchem.8b01714	THP-1	1

Data from ChEMBL 36 via Core Engine