Compound Detail

CHEMBL1241674

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CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1241674
Phase	Preclinical
Structure Type	MOL
InChI Key	MFAQYJIYDMLAIM-UHFFFAOYSA-N

209

Targets

304

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

308.4

MW (Da)

2.84

ALogP

HBA

HBD

105.6

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H16N6O
MW	308.35
Aromatic Rings	4
Heavy Atoms	23
NP-Likeness	-0.56

Activity Summary

Kd 264 meas. best 8.68

IC50 39 meas. best 8.1

Ki 1 meas. best 5.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bone morphogenetic protein receptor type-1B CHEMBL5476	Kd	8.68	8.68	2.1	1
Activin receptor type-1-like CHEMBL5311	Kd	8.54	8.54	2.9	1
Serine/threonine-protein kinase mTOR CHEMBL2842	Kd	8.52	8.52	3.0	2
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Kd	8.4	7.4125	4.0	4
Activin receptor type-1 CHEMBL5903	Kd	8.4	8.4	4.0	1
Mitogen-activated protein kinase kinase kinase 19 CHEMBL6191	Kd	8.29	8.29	5.1	1
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	Kd	8.14	8.14	7.3	1
Activin receptor type-2B CHEMBL5466	Kd	8.12	8.12	7.6	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	8.1	7.4	8.0	13
mTORC1 CHEMBL4296661	IC50	8.1	7.4	8.0	4
Protein kinase C epsilon type CHEMBL3582	Kd	8.05	8.05	9.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Kd	7.96	7.96	11.0	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Kd	7.85	7.85	14.0	1
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma CHEMBL1908383	Kd	7.75	7.75	18.0	1
Activin receptor type-2A CHEMBL5616	Kd	7.75	7.75	18.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Kd	7.51	7.51	31.0	2
Casein kinase I isoform epsilon CHEMBL4937	Kd	7.51	7.51	31.0	1
Unchecked CHEMBL612545	IC50	7.42	6.57	38.0	3
Death-associated protein kinase 3 CHEMBL2468	Kd	7.39	7.39	41.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Kd	7.38	7.38	42.0	2
Serine/threonine-protein kinase BRSK2 CHEMBL4574	Kd	7.38	7.38	42.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	7.31	6.82	49.0	13
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Kd	7.29	7.29	51.0	1
mTORC2 CHEMBL4523999	IC50	7.24	7.17	58.0	2
Activin receptor type-1B CHEMBL5310	Kd	7.24	7.24	58.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	Kd	7.23	7.23	59.0	1
Ribosomal protein S6 kinase alpha-4 CHEMBL3125	Kd	7.19	7.19	65.0	1
Bone morphogenetic protein receptor type-1A CHEMBL5275	Kd	7.19	7.19	64.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Kd	7.16	7.16	70.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	7.11	7.11	78.0	1
Serine/threonine-protein kinase 10 CHEMBL3981	Kd	7.11	7.11	77.0	1
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	Kd	7.11	7.11	77.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Kd	7.08	7.08	84.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Kd	7.07	7.07	86.0	1
Bone morphogenetic protein receptor type-2 CHEMBL5467	Kd	7.05	7.05	89.0	1
Dual specificity mitogen-activated protein kinase kinase 3 CHEMBL2109	Kd	7.04	7.04	92.0	1
Death-associated protein kinase 2 CHEMBL3123	Kd	7.03	7.03	94.0	1
Death-associated protein kinase 1 CHEMBL2558	Kd	7.01	7.01	97.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.0	7.0	100.0	2
TGF-beta receptor type-1 CHEMBL4439	Kd	7.0	7.0	100.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Kd	7.0	7.0	100.0	1
Ephrin type-A receptor 1 CHEMBL5810	Kd	7.0	7.0	99.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Kd	6.92	6.92	120.0	2
Receptor tyrosine-protein kinase erbB-3 CHEMBL5838	Kd	6.92	6.92	120.0	1
Homeodomain-interacting protein kinase 3 CHEMBL4577	Kd	6.89	6.89	130.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Kd	6.89	6.89	130.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Kd	6.85	6.6582	140.0	11
Myotonin-protein kinase CHEMBL5320	Kd	6.85	6.85	140.0	1
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma CHEMBL1163120	Kd	6.82	6.82	150.0	1
Tyrosine-protein kinase Yes CHEMBL2073	Kd	6.8	6.8	160.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bone morphogenetic protein receptor type-1B	Kd	=	2.1	nM	8.68	Binding constant for BMPR1B kinase domain	22037378
Activin receptor type-1-like	Kd	=	2.9	nM	8.54	Binding constant for ACVRL1 kinase domain	22037378
Serine/threonine-protein kinase mTOR	Kd	=	3.0	nM	8.52	Inhibition of human mTOR (1382 to 2549 residues) expressed in mammalian expressi...	30359003
Serine/threonine-protein kinase mTOR	Kd	=	3.0	nM	8.52	Binding constant for MTOR kinase domain	22037378
Proto-oncogene tyrosine-protein kinase receptor Ret	Kd	=	4.0	nM	8.4	Binding constant for RET(M918T) kinase domain	22037378
Activin receptor type-1	Kd	=	4.0	nM	8.4	Binding constant for ACVR1 kinase domain	22037378
Proto-oncogene tyrosine-protein kinase receptor Ret	Kd	=	4.8	nM	8.32	Binding constant for RET kinase domain	22037378
Mitogen-activated protein kinase kinase kinase 19	Kd	=	5.1	nM	8.29	Binding constant for YSK4 kinase domain	22037378
Dual specificity mitogen-activated protein kinase kinase 5	Kd	=	7.3	nM	8.14	Binding constant for MEK5 kinase domain	22037378
Activin receptor type-2B	Kd	=	7.6	nM	8.12	Binding constant for ACVR2B kinase domain	22037378
Serine/threonine-protein kinase mTOR	IC50	=	8.0	nM	8.1	Inhibition of mTOR assessed as inhibition of gamma32ATP incorporation to histone...	20561789
Serine/threonine-protein kinase mTOR	IC50	=	8.0	nM	8.1	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	8.0	nM	8.1	Inhibition of mTOR (unknown origin)	28280261
Serine/threonine-protein kinase mTOR	IC50	=	8.0	nM	8.1	Inhibition of recombinant mTOR (unknown origin) using 4EBP1 as substrate in pres...	32966896
Serine/threonine-protein kinase mTOR	IC50	=	8.0	nM	8.1	Inhibition of mTOR (unknown origin)	32416459
Serine/threonine-protein kinase mTOR	IC50	=	8.0	nM	8.1	Inhibition of mTOR (unknown origin)	38432059
Serine/threonine-protein kinase mTOR	IC50	=	8.0	nM	8.1	Inhibition of mTOR (unknown origin) in presence of [gamma-32P]ATP by radioactivi...	37669595
mTORC1	IC50	=	8.0	nM	8.1	Inhibition of mTORC1 (unknown origin)	29211480
Protein kinase C epsilon type	Kd	=	9.0	nM	8.05	Binding constant for PRKCE kinase domain	22037378
Tyrosine-protein kinase JAK2	Kd	=	11.0	nM	7.96	Binding constant for JAK2(JH1domain-catalytic) kinase domain	22037378

Literature References

PubMed	DOI	Target Context	# Activities
22037378	10.1038/nbt.1990	Tyrosine-protein kinase ABL1	15
30359003	10.1021/acs.jmedchem.8b01262	Unchecked	14
22037378	10.1038/nbt.1990	Epidermal growth factor receptor	12
22037378	10.1038/nbt.1990	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
26254279	10.18632/oncotarget.4214	Serine/threonine-protein kinase mTOR	9
22037378	10.1038/nbt.1990	Mast/stem cell growth factor receptor Kit	8
22037378	10.1038/nbt.1990	Receptor-type tyrosine-protein kinase FLT3	7
18849971	10.1038/nchembio.117	Tyrosine-protein kinase ABL1	6
-	10.6019/CHEMBL4495565	SARS-CoV-2	6
22037378	10.1038/nbt.1990	Proto-oncogene tyrosine-protein kinase receptor Ret	4
18849971	10.1038/nchembio.117	Epidermal growth factor receptor	4
18849971	10.1038/nchembio.117	Proto-oncogene tyrosine-protein kinase receptor Ret	3
18849971	10.1038/nchembio.117	Tyrosine-protein kinase JAK2	3
22037378	10.1038/nbt.1990	Hepatocyte growth factor receptor	3
18849971	10.1038/nchembio.117	Proto-oncogene tyrosine-protein kinase Src	3
18849971	10.1038/nchembio.117	Platelet-derived growth factor receptor alpha	3
22037378	10.1038/nbt.1990	Fibroblast growth factor receptor 3	2
18849971	10.1038/nchembio.117	Ephrin type-B receptor 4	2
18849971	10.1038/nchembio.117	Vascular endothelial growth factor receptor 2	2
22037378	10.1038/nbt.1990	Cyclin-dependent kinase 4	2

Data from ChEMBL 36 via Core Engine