Compound Detail

CHEMBL1908842

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CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1908842
Phase	Preclinical
Structure Type	MOL
InChI Key	GUBJNPWVIUFSTR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

460.6

MW (Da)

3.76

ALogP

HBA

HBD

105.1

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H32N6O2
MW	460.58
Aromatic Rings	2
Heavy Atoms	34
NP-Likeness	-1.01

Activity Summary

IC50 22 meas. best 9.16

Kd 5 meas. best 6.62

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	9.16	9.16	0.7	2
Unchecked CHEMBL612545	IC50	8.77	5.9425	1.7	8
Macrophage colony-stimulating factor 1 receptor CHEMBL5570	IC50	8.59	8.59	2.6	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	8.3	7.845	5.0	2
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	7.92	6.75	12.0	2
High affinity nerve growth factor receptor CHEMBL2815	IC50	7.82	7.32	15.0	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.68	7.6	21.0	2
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.06	6.235	88.0	2
Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464	Kd	6.62	6.62	240.0	1
Bone morphogenetic protein receptor type-2 CHEMBL5467	Kd	6.51	6.51	310.0	1
Protein delta homolog 1 CHEMBL5671	Kd	6.48	6.48	330.0	1
Serine/threonine-protein kinase RIO3 CHEMBL5659	Kd	5.7	5.7	1995.3	2
Cytochrome P450 3A4 CHEMBL340	IC50	5.32	5.32	4800.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	1022.75	ng.hr.mL-1	Mus musculus
CL	60.6	mL.min-1.kg-1	Mus musculus
Cmax	642.67	nM	Mus musculus
F	83.0	%	Mus musculus
T1/2	1.36	hr	Mus musculus
T1/2	2.33	hr	Mus musculus
Vd	7.11	L.kg-1	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage colony-stimulating factor 1 receptor	IC50	=	0.69	nM	9.16	Inhibition of FMS	22039836
Macrophage colony-stimulating factor 1 receptor	IC50	=	0.69	nM	9.16	Inhibition of FMS mediated phosphorylation using SYEGNSYTFIDPTQ as substrate aft...	22039836
Unchecked	IC50	=	1.7	nM	8.77	Inhibition of RANKL-induced human osteoclast precursor cells differentiation in ...	35961460
Unchecked	IC50	=	1.7	nM	8.77	Inhibition of RANKL-induced human osteoclast precursor cells differentiation in ...	35961461
Macrophage colony-stimulating factor 1 receptor	IC50	=	2.6	nM	8.59	Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived ...	22039836
Mast/stem cell growth factor receptor Kit	IC50	=	5.0	nM	8.3	Inhibition of KIT	22039836
Tyrosine-protein kinase receptor UFO	IC50	=	12.0	nM	7.92	Inhibition of AXL	22039836
High affinity nerve growth factor receptor	IC50	=	15.0	nM	7.82	Inhibition of TRKA	22039836
Receptor-type tyrosine-protein kinase FLT3	IC50	=	21.0	nM	7.68	Inhibition of FLT3 in human MV411 cells assessed as inhibition of cell prolifera...	22039836
Receptor-type tyrosine-protein kinase FLT3	IC50	=	30.0	nM	7.52	Inhibition of FLT3	22039836
Mast/stem cell growth factor receptor Kit	IC50	=	41.0	nM	7.39	Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-induced cell...	22039836
Tyrosine-protein kinase Lck	IC50	=	88.0	nM	7.06	Inhibition of LCK	22039836
High affinity nerve growth factor receptor	IC50	=	150.0	nM	6.82	Inhibition of TRKA in human TF1 cells assessed as inhibition of NGF-induced cell...	22039836
Receptor-interacting serine/threonine-protein kinase 1	Kd	=	240.0	nM	6.62	Binding affinity to RIPK1 (unknown origin)	36346971
Bone morphogenetic protein receptor type-2	Kd	=	310.0	nM	6.51	Inhibition of BMPR2 (unknown origin) assessed as dissociation constant	37312836
Protein delta homolog 1	Kd	=	330.0	nM	6.48	Binding affinity to DLK (unknown origin) assessed as dissociation constant	37098296
Serine/threonine-protein kinase RIO3	Kd	=	2000.0	nM	5.7	Binding affinity to RIOK3 (unknown origin)	-
Serine/threonine-protein kinase RIO3	Kd	=	1995.26	nM	5.7	Binding affinity to RIOK3 (unknown origin)	-
Tyrosine-protein kinase receptor UFO	IC50	=	2600.0	nM	5.58	Inhibition of AXL overexpressed in human HEK cells assessed as inhibition of GAS...	22039836
Tyrosine-protein kinase Lck	IC50	=	3900.0	nM	5.41	Inhibition of LCK in human Jurkat cells assessed as inhibition of PMA and antiCD...	22039836

Literature References

PubMed	DOI	Target Context	# Activities
22039836	10.1021/jm200900q	Rattus norvegicus	39
22039836	10.1021/jm200900q	Mus musculus	19
26254279	10.18632/oncotarget.4214	Unchecked	9
22039836	10.1021/jm200900q	Unchecked	8
22039836	10.1021/jm200900q	Macrophage colony-stimulating factor 1 receptor	4
22039836	10.1021/jm200900q	Mitogen-activated protein kinase 1	3
22039836	10.1021/jm200900q	Receptor-type tyrosine-protein kinase FLT3	3
22039836	10.1021/jm200900q	Mast/stem cell growth factor receptor Kit	3
22039836	10.1021/jm200900q	Tyrosine-protein kinase receptor UFO	3
22039836	10.1021/jm200900q	High affinity nerve growth factor receptor	3
22039836	10.1021/jm200900q	Tyrosine-protein kinase Lck	3
22039836	10.1021/jm200900q	Platelet-derived growth factor receptor alpha	2
22039836	10.1021/jm200900q	Tyrosine-protein kinase Fyn	2
22039836	10.1021/jm200900q	Tyrosine-protein kinase Fgr	2
22039836	10.1021/jm200900q	Tyrosine-protein kinase Fes/Fps	2
22039836	10.1021/jm200900q	Tyrosine-protein kinase Blk	2
22039836	10.1021/jm200900q	ALK tyrosine kinase receptor	2
22039836	10.1021/jm200900q	BDNF/NT-3 growth factors receptor	2
22039836	10.1021/jm200900q	RAC-beta serine/threonine-protein kinase	2
22039836	10.1021/jm200900q	RAC-alpha serine/threonine-protein kinase	2

Data from ChEMBL 36 via Core Engine