Compound Detail

CHEMBL254702

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CC1CCN(c2cc(N3CCN(C)CC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL254702
Phase	Preclinical
Structure Type	MOL
InChI Key	DXPSQKSTVIVZLV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.5

MW (Da)

3.13

ALogP

HBA

HBD

78.4

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 9.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	9.11	9.1033	0.8	3
ADMET CHEMBL612558	IC50	8.7	8.7	2.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	8.46	8.46	3.5	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	8.19	8.19	6.4	2
High affinity nerve growth factor receptor CHEMBL2815	IC50	7.96	7.96	11.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.75	7.75	18.0	1
Unchecked CHEMBL612545	IC50	7.08	7.08	83.0	1

Parameter	Value	Units	Species
Cmax	2098.25	nM	Mus musculus
F	45.0	%	Mus musculus
T1/2	4.067	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage colony-stimulating factor 1 receptor	IC50	=	0.78	nM	9.11	Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80...	18242992
Macrophage colony-stimulating factor 1 receptor	IC50	=	0.8	nM	9.1	Inhibition of FMS	18495479
Macrophage colony-stimulating factor 1 receptor	IC50	=	0.8	nM	9.1	Inhibition of FMS mediated phosphorylation using SYEGNSYTFIDPTQ as substrate aft...	22039836
ADMET	IC50	=	2.0	nM	8.7	Antiproliferative activity against BMDM cells	18495479
Mast/stem cell growth factor receptor Kit	IC50	=	3.5	nM	8.46	Inhibition of Kit after 30 mins by fluorescence polarization	18242992
Tyrosine-protein kinase receptor UFO	IC50	=	6.4	nM	8.19	Inhibition of Axl after 11 mins by fluorescence polarization	18242992
Tyrosine-protein kinase receptor UFO	IC50	=	6.4	nM	8.19	Inhibition of AXL kinase	22247788
High affinity nerve growth factor receptor	IC50	=	11.0	nM	7.96	Inhibition of TrkA after 27 mins by fluorescence polarization	18242992
Receptor-type tyrosine-protein kinase FLT3	IC50	=	18.0	nM	7.75	Inhibition of Flt3 after 25 mins by fluorescence polarization	18242992
Unchecked	IC50	=	83.0	nM	7.08	Inhibition of IRKbeta after 20 mins by fluorescence polarization	18242992

PubMed	DOI	Target Context	# Activities
18242992	10.1016/j.bmcl.2008.01.059	Mus musculus	9
18242992	10.1016/j.bmcl.2008.01.059	Macrophage colony-stimulating factor 1 receptor	1
18242992	10.1016/j.bmcl.2008.01.059	Mast/stem cell growth factor receptor Kit	1
18242992	10.1016/j.bmcl.2008.01.059	Tyrosine-protein kinase receptor UFO	1
18242992	10.1016/j.bmcl.2008.01.059	High affinity nerve growth factor receptor	1
18242992	10.1016/j.bmcl.2008.01.059	Receptor-type tyrosine-protein kinase FLT3	1
18242992	10.1016/j.bmcl.2008.01.059	Unchecked	1
18495479	10.1016/j.bmcl.2008.04.059	Macrophage colony-stimulating factor 1 receptor	1
18495479	10.1016/j.bmcl.2008.04.059	ADMET	1
22247788	10.1021/ml200198x	Tyrosine-protein kinase receptor UFO	1
22039836	10.1021/jm200900q	Macrophage colony-stimulating factor 1 receptor	1

Data from ChEMBL 36 via Core Engine