Compound Detail

CHEMBL4527822

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C[C@@H](Nc1c(C(N)=O)cnc2ccc(C#N)cc12)c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4527822
Phase	Preclinical
Structure Type	MOL
InChI Key	CEUPOOINALBZRR-LLVKDONJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.8

MW (Da)

4.03

ALogP

HBA

HBD

91.8

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.44	7.44	36.0	1
Serine-protein kinase ATM CHEMBL3797	IC50	7.31	6.075	49.0	2
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	6.96	6.96	109.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.86	6.86	139.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.69	6.69	204.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.07	6.07	846.0	1
Serine/threonine-protein kinase ATR CHEMBL5024	IC50	5.33	5.33	4700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	36.0	nM	7.44	Inhibition of human recombinant PI3Kalpha using PIP2/ATP as substrate incubated ...	27259031
Serine-protein kinase ATM	IC50	=	49.0	nM	7.31	Inhibition of ATM (unknown origin) using p53 as substrate incubated for 30 mins ...	27259031
DNA-dependent protein kinase catalytic subunit	IC50	=	109.0	nM	6.96	Inhibition of DNAPK (unknown origin) using p53-based peptide substrate preincuba...	27259031
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	139.0	nM	6.86	Inhibition of human recombinant PI3Kbeta using PIP2/ATP as substrate incubated f...	27259031
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	204.0	nM	6.69	Inhibition of human recombinant PI3Kgamma using PIP2/ATP as substrate incubated ...	27259031
Serine/threonine-protein kinase mTOR	IC50	=	846.0	nM	6.07	Inhibition of C-terminal FLAG-tagged recombinant mTOR (1362 to 2549 residues) (u...	27259031
Serine/threonine-protein kinase ATR	IC50	=	4700.0	nM	5.33	Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphoryla...	27259031
Serine-protein kinase ATM	IC50	=	14400.0	nM	4.84	Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incub...	27259031

PubMed	DOI	Target Context	# Activities
27259031	10.1021/acs.jmedchem.6b00519	Serine-protein kinase ATM	2
27259031	10.1021/acs.jmedchem.6b00519	ADMET	2
27259031	10.1021/acs.jmedchem.6b00519	Serine/threonine-protein kinase ATR	1
27259031	10.1021/acs.jmedchem.6b00519	No relevant target	1
27259031	10.1021/acs.jmedchem.6b00519	Serine/threonine-protein kinase mTOR	1
27259031	10.1021/acs.jmedchem.6b00519	DNA-dependent protein kinase catalytic subunit	1
27259031	10.1021/acs.jmedchem.6b00519	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
27259031	10.1021/acs.jmedchem.6b00519	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
27259031	10.1021/acs.jmedchem.6b00519	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1

Data from ChEMBL 36 via Core Engine