Compound Detail

CHEMBL1241588

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CC(C)n1nc(-c2ccc3c(c2)OCCO3)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1241588
Phase	Preclinical
Structure Type	MOL
InChI Key	LMVAHLFZGWUGNF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

311.4

MW (Da)

2.43

ALogP

HBA

HBD

88.1

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H17N5O2
MW	311.35
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-0.93

Activity Summary

IC50 24 meas. best 6.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calmodulin-domain protein kinase 1 CHEMBL1781862	IC50	6.75	6.7433	180.0	3
Unchecked CHEMBL612545	IC50	6.75	6.085	180.0	8
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	6.31	6.31	489.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.03	6.03	930.0	1
Tyrosine-protein kinase HCK CHEMBL3234	IC50	6.0	6.0	1000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.96	5.96	1100.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.89	5.89	1300.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.89	5.89	1300.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.85	5.85	1400.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.72	5.72	1900.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.66	5.66	2200.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	5.17	5.17	6760.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	5.04	5.04	9100.0	1
Epidermal growth factor receptor CHEMBL203	IC50	4.82	4.82	15000.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	4.68	4.68	21000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	180.0	nM	6.75	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Calmodulin-domain protein kinase 1	IC50	=	180.0	nM	6.75	Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK...	21116453
Calmodulin-domain protein kinase 1	IC50	=	181.0	nM	6.74	Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of...	-
Calmodulin-domain protein kinase 1	IC50	=	181.0	nM	6.74	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	181.0	nM	6.74	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
DNA-dependent protein kinase catalytic subunit	IC50	=	489.0	nM	6.31	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A...	18849971
Proto-oncogene tyrosine-protein kinase Src	IC50	=	930.0	nM	6.03	Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence...	18849971
Unchecked	IC50	=	984.0	nM	6.01	Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac...	-
Unchecked	IC50	=	984.0	nM	6.01	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	984.0	nM	6.01	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	990.0	nM	6.0	KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m...	-
Unchecked	IC50	=	990.0	nM	6.0	Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged...	21116453
Tyrosine-protein kinase HCK	IC50	=	1000.0	nM	6.0	Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1100.0	nM	5.96	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1300.0	nM	5.89	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Tyrosine-protein kinase ABL1	IC50	=	1300.0	nM	5.89	Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	1400.0	nM	5.85	Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in prese...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	1900.0	nM	5.72	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	2200.0	nM	5.66	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres...	18849971
Ephrin type-B receptor 4	IC50	=	6760.0	nM	5.17	Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presenc...	18849971

Literature References

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

Data from ChEMBL 36 via Core Engine