Compound Detail

CHEMBL101311

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CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL101311
Phase	Preclinical
Structure Type	MOL
InChI Key	GNLAGGCSJGJECE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

448.4

MW (Da)

4.57

ALogP

HBA

HBD

82.5

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C21H23Cl2N5O2
MW	448.35
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-1.64

Activity Summary

Ki 38 meas. best 7.3

IC50 3 meas. best 6.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Activin receptor type-1 CHEMBL5903	Ki	7.3	7.3	50.1	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.7	6.7	199.5	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	6.6	6.6	251.2	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.5	6.5	316.2	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.3	6.3	501.2	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.2	6.2	631.0	1
Focal adhesion kinase 1 CHEMBL2695	Ki	6.1	6.1	794.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.1	6.1	794.3	1
Cyclin-dependent kinase 4 CHEMBL331	IC50	6.1	6.1	800.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.0	6.0	1000.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.0	6.0	1000.0	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.0	6.0	1000.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	6.0	6.0	1000.0	2
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.9	5.9	1258.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.9	5.9	1258.9	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.9	5.9	1258.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.9	5.9	1258.9	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.8	5.8	1584.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.8	5.8	1584.9	1
LIM domain kinase 1 CHEMBL3836	Ki	5.8	5.8	1584.9	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	5.7	5.7	1995.3	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.6	5.6	2511.9	1
Aurora kinase B CHEMBL2185	Ki	5.6	5.6	2511.9	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	5.6	5.6	2511.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	5.6	5.6	2511.9	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	5.5	5.5	3162.3	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	5.5	5.5	3162.3	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	5.5	5.5	3162.3	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	5.4	5.4	3981.1	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.4	5.4	3981.1	1
Death-associated protein kinase 3 CHEMBL2468	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Activin receptor type-1	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Activated CDC42 kinase 1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TAO1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin-like growth factor 1 receptor	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor beta	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 4	IC50	=	800.0	nM	6.1	Inhibitory concentration against cyclin-dependent kinase 4	12941312
Dual specificity protein kinase CLK4	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Focal adhesion kinase 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	IC50	=	1000.0	nM	6.0	Inhibitory concentration against cyclin-dependent kinase 2	12941312
Macrophage colony-stimulating factor 1 receptor	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
ALK tyrosine kinase receptor	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	IC50	=	1000.0	nM	6.0	Inhibition of Cyclin-dependent kinase 2	15857136

Literature References

PubMed	DOI	Target Context	# Activities
12941312	10.1016/s0960-894x(03)00203-8	Cyclin-dependent kinase 4	1
12941312	10.1016/s0960-894x(03)00203-8	Cyclin-dependent kinase 2	1
15857136	10.1021/jm049066l	Cyclin-dependent kinase 2	1
-	10.6019/CHEMBL3301361	No relevant target	1

Data from ChEMBL 36 via Core Engine