Compound Detail

CHEMBL437747

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CCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL437747
Phase	Preclinical
Structure Type	MOL
InChI Key	UQFRSHRWRKYNDE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

513.5

MW (Da)

6.94

ALogP

HBA

HBD

67.7

PSA (Å²)

0.36

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	C27H34Cl2N6
MW	513.52
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-1.18

Activity Summary

Ki 38 meas. best 8.1

IC50 4 meas. best 8.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	8.8	8.75	1.6	2
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	8.7	8.7	2.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.4	8.4	4.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	8.1	8.1	7.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	7.7	7.7	19.9	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	7.4	7.4	39.8	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	6.9	6.9	125.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.9	6.9	125.9	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.9	6.9	125.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.8	6.8	158.5	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.5	6.5	316.2	1
LIM domain kinase 1 CHEMBL3836	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.2	6.2	631.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.1	6.1	794.3	1
Protein kinase C delta type CHEMBL2996	Ki	6.0	6.0	1000.0	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	5.8	5.8	1584.9	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.8	5.8	1584.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	5.8	5.8	1584.9	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.7	5.7	1995.3	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.6	5.6	2511.9	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.6	5.6	2511.9	1
Protein kinase C gamma type CHEMBL2938	Ki	5.6	5.6	2511.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.6	5.6	2511.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.6	5.6	2511.9	1
Aurora kinase B CHEMBL2185	Ki	5.6	5.6	2511.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.5	5.5	3162.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.4	5.4	3981.1	1
Protein kinase C zeta type CHEMBL3438	Ki	5.4	5.4	3981.1	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.4	5.4	3981.1	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 10	IC50	=	1.6	nM	8.8	Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay	21112785
Mitogen-activated protein kinase 8	IC50	=	2.0	nM	8.7	Inhibition of JNK1	17055723
Mitogen-activated protein kinase 10	IC50	=	2.0	nM	8.7	Inhibition of JNK3	17055723
Mitogen-activated protein kinase 14	IC50	=	4.0	nM	8.4	Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay	21112785
Serine/threonine-protein kinase D2	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-2	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform delta	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
LIM domain kinase 1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 12	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C delta type	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
17055723	10.1016/j.bmcl.2006.10.013	Rattus norvegicus	4
17055723	10.1016/j.bmcl.2006.10.013	Mitogen-activated protein kinase 8	1
17055723	10.1016/j.bmcl.2006.10.013	Mitogen-activated protein kinase 10	1
21112785	10.1016/j.bmcl.2010.11.010	Mitogen-activated protein kinase 10	1
21112785	10.1016/j.bmcl.2010.11.010	Mitogen-activated protein kinase 14	1

Data from ChEMBL 36 via Core Engine