Compound Detail

CHEMBL406845

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CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL406845
Phase	Preclinical
Structure Type	MOL
InChI Key	PBBRWFOVCUAONR-UHFFFAOYSA-N

Targets

108

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

301.8

MW (Da)

3.48

ALogP

HBA

HBD

69.6

PSA (Å²)

0.75

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	C15H16ClN5
MW	301.78
Aromatic Rings	3
Heavy Atoms	21
NP-Likeness	-1.14

Activity Summary

IC50 68 meas. best 8.4

Ki 28 meas. best 9.1

EC50 8 meas. best 5.89

Kd 4 meas. best 6.53

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase Lck CHEMBL258	Ki	9.1	8.1	0.8	2
Tyrosine-protein kinase Lck CHEMBL258	IC50	8.4	6.1378	4.0	9
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	8.3	6.0867	5.0	9
Unchecked CHEMBL612545	IC50	8.3	6.2667	5.0	3
Tyrosine-protein kinase HCK CHEMBL3234	IC50	8.3	5.4771	5.0	7
A549 CHEMBL392	IC50	8.0	8.0	10.0	1
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	IC50	7.72	7.72	19.0	1
Serine/threonine-protein kinase SIK2 CHEMBL5699	Ki	7.6	7.6	25.1	1
Proto-oncogene tyrosine-protein kinase LCK CHEMBL2480	IC50	7.51	7.51	31.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	7.5	7.5	31.6	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.44	6.2722	36.6	9
Proto-oncogene tyrosine-protein kinase Src CHEMBL3655	IC50	7.44	7.44	36.0	1
Casein kinase I isoform delta CHEMBL2828	IC50	7.39	7.39	41.0	1
Activin receptor type-1 CHEMBL5903	Ki	7.2	7.2	63.1	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	7.1	6.7	79.4	2
Tyrosine-protein kinase HCK CHEMBL3234	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.76	6.76	172.0	2
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	6.7	6.7	199.5	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	6.6	6.6	251.2	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	6.6	6.6	251.2	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL3655	Kd	6.53	6.53	296.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.4	6.4	398.1	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	6.4	6.4	398.1	1
Epidermal growth factor receptor CHEMBL203	IC50	6.32	6.32	480.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.3	6.3	501.2	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.3	6.3	500.0	2
Mitogen-activated protein kinase 14 CHEMBL260	Ki	6.3	6.3	501.2	1
T-cell CHEMBL614309	IC50	6.22	6.22	600.0	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.2	6.2	631.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	6.1	6.1	794.3	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	6.0	6.0	1000.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.0	6.0	1000.0	1
Large ribosomal subunit protein eL19A CHEMBL1741172	EC50	5.89	5.89	1285.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.8	5.8	1584.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.5	5.5	3162.3	1
Death-associated protein kinase 3 CHEMBL2468	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.4	5.4	3981.1	1
Unchecked CHEMBL612545	EC50	5.37	5.176	4230.0	5
Mitogen-activated protein kinase 14 CHEMBL260	IC50	5.37	5.37	4230.0	1
SH-SY5Y CHEMBL614910	IC50	5.21	5.21	6100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.09	4.72	8070.0	2
SAOS-2 CHEMBL614894	IC50	5.09	5.09	8100.0	1
SRC CHEMBL2363074	IC50	5.02	5.004	9550.9	5
A-431 CHEMBL614069	IC50	4.77	4.605	17000.0	4
MEG-01 CHEMBL2366084	IC50	4.77	4.77	17000.0	1
Luciferin 4-monooxygenase CHEMBL5567	EC50	4.63	4.63	23315.0	1
K562 CHEMBL385	IC50	4.6	4.6	25000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase Lck	Ki	=	0.7943	nM	9.1	Inhibition of LCK	24900482
Tyrosine-protein kinase Lck	IC50	=	4.0	nM	8.4	Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphory...	-
Tyrosine-protein kinase Lck	IC50	=	4.0	nM	8.4	Inhibition of p56lck autophosphorylation	18077363
Tyrosine-protein kinase Lck	IC50	=	4.0	nM	8.4	Inhibition of LCK (unknown origin)	36324498
Tyrosine-protein kinase HCK	IC50	=	5.0	nM	8.3	Inhibition of Hck	18077363
Unchecked	IC50	=	5.0	nM	8.3	Inhibition of p59fynT	18077363
Tyrosine-protein kinase Fyn	IC50	=	5.0	nM	8.3	Inhibition of FYN (unknown origin)	36324498
Tyrosine-protein kinase Fyn	IC50	=	6.0	nM	8.22	ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential ...	-
Tyrosine-protein kinase Fyn	IC50	=	6.0	nM	8.22	ADP-Glo™ Kinase Assay: The ADP-Glo™ Kinase Assay is specifically designed to qua...	-
A549	IC50	=	10.0	nM	8.0	Growth inhibition of human A549 cells	28814374
Receptor-interacting serine/threonine-protein kinase 2	IC50	=	19.0	nM	7.72	Inhibition of RIP2 in the presence of 100uM ATP	17850214
Serine/threonine-protein kinase SIK2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase LCK	IC50	=	31.0	nM	7.51	Inhibition of Lck in the presence of 50uM ATP	17850214
Tyrosine-protein kinase Fyn	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	36.6	nM	7.44	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	36.6	nM	7.44	Inhibition Assay: Inhibition of human tyrosine kinases.	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	36.0	nM	7.44	Inhibition of Src in the presence of 50uM ATP	17850214
Casein kinase I isoform delta	IC50	=	41.0	nM	7.39	Inhibition of CK1delta in the presence of 20uM ATP	17850214
Proto-oncogene tyrosine-protein kinase Src	IC50	=	50.0	nM	7.3	Inhibition cSRC	20570525
Activin receptor type-1	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
26254279	10.18632/oncotarget.4214	Tyrosine-protein kinase Fyn	9
26254279	10.18632/oncotarget.4214	Tyrosine-protein kinase HCK	9
26254279	10.18632/oncotarget.4214	Tyrosine-protein kinase Lck	9
26254279	10.18632/oncotarget.4214	SRC	8
15109642	10.1016/j.bmcl.2004.03.013	A-431	4
17929792	10.1021/jm061449r	SAOS-2	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
17897956	10.1074/jbc.m706923200	T-cell	3
18077363	10.1073/pnas.0708800104	Serine/threonine-protein kinase 26	2
17850214	10.1042/bj20070797	Receptor-interacting serine/threonine-protein kinase 2	2
17850214	10.1042/bj20070797	Unchecked	2
17850214	10.1042/bj20070797	Casein kinase I isoform delta	2
17850214	10.1042/bj20070797	Proto-oncogene tyrosine-protein kinase LCK	2
23932070	10.1016/j.bmc.2013.07.027	NON-PROTEIN TARGET	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
21856155	10.1016/j.bmcl.2011.07.079	SH-SY5Y	2
17929792	10.1021/jm061449r	Proto-oncogene tyrosine-protein kinase Src	2
16509573	10.1021/jm050603r	Proto-oncogene tyrosine-protein kinase Src	2
15857128	10.1021/jm0492204	Ephrin type-B receptor 2	2
18077363	10.1073/pnas.0708800104	Ribosomal protein S6 kinase alpha-3	2

Data from ChEMBL 36 via Core Engine