Compound Detail

CHEMBL1241767

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Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1241767
Phase	Preclinical
Structure Type	MOL
InChI Key	WFSLJOPRIJSOJR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

489.5

MW (Da)

4.15

ALogP

HBA

HBD

124.7

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H23N7O2
MW	489.54
Aromatic Rings	6
Heavy Atoms	37
NP-Likeness	-1.01

Activity Summary

IC50 10 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.52	8.1733	3.0	3
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	6.17	6.17	670.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.02	5.02	9600.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	4.77	4.77	17000.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	4.77	4.77	17000.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	4.32	4.32	48000.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	4.3	4.3	50000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	3.0	nM	8.52	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	10.0	nM	8.0	Inhibition of PI3Kdelta	22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	10.0	nM	8.0	Inhibition of PI3Kdelta (unknown origin) preincubated for 30 mins followed by in...	30582813
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	=	670.0	nM	6.17	Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in prese...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	9600.0	nM	5.02	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres...	18849971
Tyrosine-protein kinase ABL1	IC50	=	17000.0	nM	4.77	Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence...	18849971
Proto-oncogene tyrosine-protein kinase Src	IC50	=	17000.0	nM	4.77	Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence...	18849971
DNA-dependent protein kinase catalytic subunit	IC50	=	48000.0	nM	4.32	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	50000.0	nM	4.3	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971

Literature References

PubMed	DOI	Target Context	# Activities
30582813	10.1021/acs.jmedchem.8b01298	Unchecked	3
22924688	10.1021/jm300847w	Unchecked	3
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
18849971	10.1038/nchembio.117	Tyrosine-protein kinase ABL1	2
18849971	10.1038/nchembio.117	Vascular endothelial growth factor receptor 2	1
38157838	10.1016/j.bmc.2023.117561	Unchecked	1
30582813	10.1021/acs.jmedchem.8b01298	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
22924688	10.1021/jm300847w	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	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	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
18849971	10.1038/nchembio.117	Unchecked	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	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