Compound Detail

CHEMBL2158227

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CS(=O)(=O)CCN1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2158227
Phase	Preclinical
Structure Type	MOL
InChI Key	SPZDCHRXPBSIHM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

481.6

MW (Da)

3.72

ALogP

HBA

HBD

119.0

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	8.82	8.82	1.5	2
Macrophage colony-stimulating factor 1 receptor CHEMBL5570	IC50	8.51	8.51	3.1	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.92	7.3	12.0	2
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	7.8	7.8	16.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	7.52	6.91	30.0	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.24	7.125	58.0	2
Tyrosine-protein kinase Lck CHEMBL258	IC50	6.07	6.07	860.0	1

Parameter	Value	Units	Species
AUC	2130.75	ng.hr.mL-1	Mus musculus
CL	30.7	mL.min-1.kg-1	Mus musculus
Cmax	1798.1	nM	Mus musculus
F	88.0	%	Mus musculus
T1/2	1.44	hr	Mus musculus
T1/2	1.55	hr	Mus musculus
Vd	3.84	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage colony-stimulating factor 1 receptor	IC50	=	1.5	nM	8.82	Inhibition of FMS mediated phosphorylation using SYEGNSYTFIDPTQ as substrate aft...	22039836
Macrophage colony-stimulating factor 1 receptor	IC50	=	1.5	nM	8.82	Inhibition of FMS	22039836
Macrophage colony-stimulating factor 1 receptor	IC50	=	3.1	nM	8.51	Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived ...	22039836
Mast/stem cell growth factor receptor Kit	IC50	=	12.0	nM	7.92	Inhibition of KIT	22039836
Tyrosine-protein kinase receptor UFO	IC50	=	16.0	nM	7.8	Inhibition of AXL	22039836
High affinity nerve growth factor receptor	IC50	=	30.0	nM	7.52	Inhibition of TRKA	22039836
Receptor-type tyrosine-protein kinase FLT3	IC50	=	58.0	nM	7.24	Inhibition of FLT3	22039836
Receptor-type tyrosine-protein kinase FLT3	IC50	=	98.0	nM	7.01	Inhibition of FLT3 in human MV411 cells assessed as inhibition of cell prolifera...	22039836
Mast/stem cell growth factor receptor Kit	IC50	=	210.0	nM	6.68	Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-induced cell...	22039836
High affinity nerve growth factor receptor	IC50	=	500.0	nM	6.3	Inhibition of TRKA in human TF1 cells assessed as inhibition of NGF-induced cell...	22039836
Tyrosine-protein kinase Lck	IC50	=	860.0	nM	6.07	Inhibition of LCK	22039836

PubMed	DOI	Target Context	# Activities
22039836	10.1021/jm200900q	Mus musculus	15
22039836	10.1021/jm200900q	Unchecked	9
22039836	10.1021/jm200900q	Macrophage colony-stimulating factor 1 receptor	3
22039836	10.1021/jm200900q	Mast/stem cell growth factor receptor Kit	2
22039836	10.1021/jm200900q	Tyrosine-protein kinase receptor UFO	2
22039836	10.1021/jm200900q	High affinity nerve growth factor receptor	2
22039836	10.1021/jm200900q	Receptor-type tyrosine-protein kinase FLT3	2
22039836	10.1021/jm200900q	Tyrosine-protein kinase Lck	2
22039836	10.1021/jm200900q	Liver microsomes	1
22039836	10.1021/jm200900q	Cytochrome P450 1A2	1
22039836	10.1021/jm200900q	Cytochrome P450 2C9	1
22039836	10.1021/jm200900q	Cytochrome P450 2C19	1
22039836	10.1021/jm200900q	Cytochrome P450 3A4	1
22039836	10.1021/jm200900q	Voltage-gated inwardly rectifying potassium channel KCNH2	1
22039836	10.1021/jm200900q	No relevant target	1
22039836	10.1021/jm200900q	Liver	1

Data from ChEMBL 36 via Core Engine