Compound Detail

CHEMBL1242290

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COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1242290
Phase	Preclinical
Structure Type	MOL
InChI Key	CJFWNLXLAAHQJY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

313.4

MW (Da)

2.67

ALogP

HBA

HBD

88.1

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H19N5O2
MW	313.36
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-0.78

Activity Summary

IC50 26 meas. best 7.43

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calmodulin-domain protein kinase 1 CHEMBL1781862	IC50	7.43	7.43	37.0	3
Unchecked CHEMBL612545	IC50	7.43	6.6875	37.0	8
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.32	7.32	48.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.1	7.1	80.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.7	6.7	200.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.64	6.64	230.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	6.36	6.36	439.0	1
Cryptosporidium parvum CHEMBL612855	IC50	6.3	5.58	500.0	2
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.28	6.28	530.0	1
Tyrosine-protein kinase HCK CHEMBL3234	IC50	5.96	5.96	1100.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.52	5.52	3020.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.51	5.51	3100.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	5.46	5.46	3500.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.39	5.39	4100.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	5.23	5.23	5900.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	4.0	4.0	100000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calmodulin-domain protein kinase 1	IC50	=	37.0	nM	7.43	Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of...	-
Calmodulin-domain protein kinase 1	IC50	=	37.0	nM	7.43	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	37.0	nM	7.43	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Unchecked	IC50	=	37.0	nM	7.43	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Calmodulin-domain protein kinase 1	IC50	=	37.0	nM	7.43	Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK...	21116453
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	48.0	nM	7.32	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	80.0	nM	7.1	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres...	18849971
Unchecked	IC50	=	170.0	nM	6.77	Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged...	21116453
Unchecked	IC50	=	170.0	nM	6.77	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Unchecked	IC50	=	173.0	nM	6.76	Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac...	-
Unchecked	IC50	=	173.0	nM	6.76	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	173.0	nM	6.76	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	200.0	nM	6.7	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	230.0	nM	6.64	Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in prese...	18849971
DNA-dependent protein kinase catalytic subunit	IC50	=	439.0	nM	6.36	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A...	18849971
Cryptosporidium parvum	IC50	=	500.0	nM	6.3	AntiCryptosporidium parvum activity Compounds added at t0, IC 50 (uM)	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	530.0	nM	6.28	Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence...	18849971
Tyrosine-protein kinase HCK	IC50	=	1100.0	nM	5.96	Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o...	18849971
Epidermal growth factor receptor	IC50	=	3020.0	nM	5.52	Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	3100.0	nM	5.51	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3832761	Cryptosporidium parvum	2
18849971	10.1038/nchembio.117	Unchecked	1
-	10.6019/CHEMBL4513149	Staphylococcus aureus	1
-	10.6019/CHEMBL3987221	Ferrochelatase, mitochondrial	1
-	10.6019/CHEMBL3832761	HepG2	1
-	10.6019/CHEMBL3832761	NON-PROTEIN TARGET	1
21116453	10.1021/ml100096t	Calmodulin-domain protein kinase 1	1
21116453	10.1021/ml100096t	Unchecked	1
18849971	10.1038/nchembio.117	Ephrin type-B receptor 4	1
18849971	10.1038/nchembio.117	Epidermal growth factor receptor	1
18849971	10.1038/nchembio.117	Vascular endothelial growth factor receptor 2	1
18849971	10.1038/nchembio.117	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
18849971	10.1038/nchembio.117	Proto-oncogene tyrosine-protein kinase Src	1
18849971	10.1038/nchembio.117	Tyrosine-protein kinase HCK	1
18849971	10.1038/nchembio.117	Tyrosine-protein kinase ABL1	1
18849971	10.1038/nchembio.117	Phosphatidylinositol 4-kinase beta	1
18849971	10.1038/nchembio.117	DNA-dependent protein kinase catalytic subunit	1
18849971	10.1038/nchembio.117	Serine/threonine-protein kinase mTOR	1
18849971	10.1038/nchembio.117	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
18849971	10.1038/nchembio.117	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1

Data from ChEMBL 36 via Core Engine