Compound Detail

CHEMBL306380

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Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL306380
Phase	Preclinical
Structure Type	MOL
InChI Key	ZVPDNRVYHLRXLX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

281.4

MW (Da)

3.14

ALogP

HBA

HBD

69.6

PSA (Å²)

0.74

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	C16H19N5
MW	281.36
Aromatic Rings	3
Heavy Atoms	21
NP-Likeness	-1.01

Activity Summary

Ki 53 meas. best 8.5

IC50 36 meas. best 8.3

EC50 2 meas. best 6.08

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase FRK CHEMBL4223	Ki	8.5	8.5	3.2	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	8.3	7.505	5.0	4
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	8.3	7.4025	5.0	4
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	8.22	8.046	6.0	5
Protein-tyrosine kinase 6 CHEMBL4601	Ki	8.1	8.1	7.9	1
A549 CHEMBL392	IC50	8.0	8.0	10.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	8.0	8.0	10.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.0	8.0	10.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	7.96	5.968	11.0	5
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	7.7	7.7	19.9	1
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	IC50	7.58	7.58	26.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase Yes CHEMBL2073	IC50	7.44	7.44	36.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	7.4	7.4	39.8	1
Proto-oncogene tyrosine-protein kinase LCK CHEMBL2480	IC50	7.4	7.4	40.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL3655	IC50	7.28	7.28	53.0	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	7.2	7.2	63.1	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.2	7.2	63.1	2
Ephrin type-A receptor 2 CHEMBL2068	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	6.84	6.84	144.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.83	6.83	147.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.8	6.8	158.5	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.8	6.8	158.5	1
Casein kinase I isoform delta CHEMBL2828	IC50	6.77	6.77	170.0	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	6.7	6.7	199.5	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.7	6.7	199.5	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.7	6.7	199.5	1
Epidermal growth factor receptor CHEMBL203	Ki	6.7	6.7	199.5	2
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.6	6.6	251.2	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.5	6.5	316.2	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.5	6.5	316.2	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.5	6.5	316.2	1
Jurkat CHEMBL397	IC50	6.4	6.16	400.0	2
LIM domain kinase 1 CHEMBL3836	Ki	6.4	6.4	398.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.3	6.3	501.2	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	6.3	6.3	501.2	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.2	6.2	631.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	Ki	6.2	6.2	631.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.2	6.2	631.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase CSK CHEMBL2634	IC50	6.19	6.19	640.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	6.18	6.18	657.0	1
Large ribosomal subunit protein eL19A CHEMBL1741172	EC50	6.08	6.08	825.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	6.0	5.775	1000.0	2
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	5.9	5.9	1258.9	1
Aurora kinase B CHEMBL2185	Ki	5.9	5.9	1258.9	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	5.88	5.88	1318.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.8	5.8	1600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase FRK	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	IC50	=	5.0	nM	8.3	Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphory...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	5.0	nM	8.3	Inhibition of GST-tagged human recombinant c-src using biotinylated peptide as s...	-
Tyrosine-protein kinase Lck	IC50	=	5.0	nM	8.3	Inhibition of LCK (unknown origin)	36324498
Tyrosine-protein kinase Fyn	IC50	=	6.0	nM	8.22	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...	-
Protein-tyrosine kinase 6	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
A549	IC50	=	10.0	nM	8.0	Growth inhibition of human A549 cells	28814374
Tyrosine-protein kinase Fyn	IC50	=	10.0	nM	8.0	Inhibition of FYN (unknown origin) by cell culture based assay	28814374
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	11.0	nM	7.96	Inhibition of human RET using poly[Glu,Tyr]4:1 as substrate in presence of [gamm...	27115835
Proto-oncogene tyrosine-protein kinase Src	IC50	=	17.0	nM	7.77	Inhibition of C-terminal His-tagged full length human SRC expressed in insect ce...	27115835
Tyrosine-protein kinase Lyn	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-interacting serine/threonine-protein kinase 2	IC50	=	26.0	nM	7.58	Inhibition of RIP2 in the presence of 100uM ATP	17850214
Tyrosine-protein kinase Fyn	IC50	=	27.0	nM	7.57	Inhibition of human FYN using poly[Glu,Tyr]4:1 as substrate in presence of [gamm...	27115835
Tyrosine-protein kinase Fyn	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Yes	IC50	=	36.0	nM	7.44	Inhibition of human YES using poly[Glu,Tyr]4:1 as substrate in presence of [gamm...	27115835
Proto-oncogene tyrosine-protein kinase LCK	IC50	=	40.0	nM	7.4	Inhibition of Lck in the presence of 50uM ATP	17850214

Literature References

PubMed	DOI	Target Context	# Activities
37163946	10.1016/j.ejmech.2023.115460	Tyrosine-protein kinase Blk	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
11012021	10.1016/s0960-894x(00)00441-8	Jurkat	3
17602466	10.1021/jm070508d	Platelet	3
29937980	10.1021/acsmedchemlett.8b00081	Mitogen-activated protein kinase 14	2
17850214	10.1042/bj20070797	Proto-oncogene tyrosine-protein kinase Src	2
17850214	10.1042/bj20070797	Casein kinase I isoform delta	2
18849971	10.1038/nchembio.117	Unchecked	2
-	10.6019/CHEMBL3301361	No relevant target	2
17850214	10.1042/bj20070797	Tyrosine-protein kinase CSK	2
17850214	10.1042/bj20070797	Unchecked	2
17850214	10.1042/bj20070797	Receptor-interacting serine/threonine-protein kinase 2	2
11012021	10.1016/s0960-894x(00)00441-8	Tyrosine-protein kinase Lck	2
19928858	10.1021/jm901297e	Mitogen-activated protein kinase 14	2
32298114	10.1021/acs.jmedchem.9b01336	Proto-oncogene tyrosine-protein kinase receptor Ret	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
17850214	10.1042/bj20070797	Proto-oncogene tyrosine-protein kinase LCK	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
38157838	10.1016/j.bmc.2023.117561	Unchecked	1
17850214	10.1042/bj20070797	Mitogen-activated protein kinase 12	1

Data from ChEMBL 36 via Core Engine