Compound Detail

CHEMBL4593348

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCC(CC)CNc1c(C(N)=O)cnc2ccc(C#N)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4593348
Phase	Preclinical
Structure Type	MOL
InChI Key	DPKWEPQBVKHUQT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

296.4

MW (Da)

3.05

ALogP

HBA

HBD

91.8

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine-protein kinase ATM CHEMBL3797	IC50	8.1	7.095	8.0	2
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	7.01	7.01	98.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.61	6.61	247.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.26	6.26	550.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.64	5.64	2300.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.46	5.46	3450.0	1
Serine/threonine-protein kinase ATR CHEMBL5024	IC50	5.36	5.36	4400.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.24	5.24	5740.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.09	5.09	8100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine-protein kinase ATM	IC50	=	8.0	nM	8.1	Inhibition of ATM (unknown origin) using p53 as substrate incubated for 30 mins ...	27259031
DNA-dependent protein kinase catalytic subunit	IC50	=	98.0	nM	7.01	Inhibition of DNAPK (unknown origin) using p53-based peptide substrate preincuba...	27259031
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	247.0	nM	6.61	Inhibition of human recombinant PI3Kalpha using PIP2/ATP as substrate incubated ...	27259031
Glycogen synthase kinase-3 beta	IC50	=	550.0	nM	6.26	Inhibition of GSK3beta (unknown origin)	27259031
Serine-protein kinase ATM	IC50	=	820.0	nM	6.09	Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incub...	27259031
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	2300.0	nM	5.64	Inhibition of human ERG by electrophysiology assay	27259031
Serine/threonine-protein kinase mTOR	IC50	=	3450.0	nM	5.46	Inhibition of C-terminal FLAG-tagged recombinant mTOR (1362 to 2549 residues) (u...	27259031
Serine/threonine-protein kinase ATR	IC50	=	4400.0	nM	5.36	Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphoryla...	27259031
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	5740.0	nM	5.24	Inhibition of human recombinant PI3Kbeta using PIP2/ATP as substrate incubated f...	27259031
Vascular endothelial growth factor receptor 2	IC50	=	8100.0	nM	5.09	Inhibition of KDR (unknown origin)	27259031

PubMed	DOI	Target Context	# Activities
27259031	10.1021/acs.jmedchem.6b00519	Unchecked	5
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	No relevant target	2
27259031	10.1021/acs.jmedchem.6b00519	Serine/threonine-protein kinase ATR	1
27259031	10.1021/acs.jmedchem.6b00519	Voltage-gated inwardly rectifying potassium channel KCNH2	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
27259031	10.1021/acs.jmedchem.6b00519	Glycogen synthase kinase-3 beta	1
27259031	10.1021/acs.jmedchem.6b00519	Vascular endothelial growth factor receptor 2	1

Data from ChEMBL 36 via Core Engine