Compound Detail

CHEMBL4761383

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NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(NC(=O)CN6CCOCC6)cc5C(F)(F)F)nc(N5CCOCC5)n4)CC3)oc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4761383
Phase	Preclinical
Structure Type	MOL
InChI Key	DFAIABHDMOLQDA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

724.7

MW (Da)

1.87

ALogP

HBA

HBD

185.4

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Poly [ADP-ribose] polymerase 2 CHEMBL5366	IC50	8.21	8.21	6.2	1
Poly [ADP-ribose] polymerase 1 CHEMBL3105	IC50	7.86	7.86	13.8	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.19	7.19	64.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.71	6.71	197.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.42	6.42	375.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.96	5.96	1100.0	1
MDA-MB-468 CHEMBL614335	IC50	5.85	5.85	1400.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.53	4.53	29400.0	1

Parameter	Value	Units	Species
CL	14.7	mL.min-1.g-1	Homo sapiens
CL	30.7	mL.min-1.g-1	Macaca mulatta
CL	29.3	mL.min-1.g-1	Canis lupus familiaris
CL	32.9	mL.min-1.g-1	Rattus norvegicus
CL	79.7	mL.min-1.g-1	Mus musculus
T1/2	1.783	hr	Homo sapiens
T1/2	0.985	hr	Macaca mulatta
T1/2	0.7883	hr	Canis lupus familiaris
T1/2	0.7033	hr	Rattus norvegicus
T1/2	0.29	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Poly [ADP-ribose] polymerase 2	IC50	=	6.2	nM	8.21	Inhibition of PARP2 (unknown origin)	33309164
Poly [ADP-ribose] polymerase 1	IC50	=	13.8	nM	7.86	Inhibition of PARP1 (unknown origin)	33309164
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	64.0	nM	7.19	Inhibition of PI3Kalpha (unknown origin)	33309164
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	197.2	nM	6.71	Inhibition of PI3Kdelta (unknown origin)	33309164
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	375.9	nM	6.42	Inhibition of PI3Kbeta (unknown origin)	33309164
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1100.0	nM	5.96	Inhibition of PI3Kgamma (unknown origin)	33309164
MDA-MB-468	IC50	=	1400.0	nM	5.85	Antiproliferative activity against human MDA-MB-468 cells measured after 7 days ...	33309164
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	29400.0	nM	4.53	Inhibition of human ERG	33309164

PubMed	DOI	Target Context	# Activities
33309164	10.1016/j.ejmech.2020.113054	ADMET	28
33309164	10.1016/j.ejmech.2020.113054	MDA-MB-468	6
33309164	10.1016/j.ejmech.2020.113054	Unchecked	2
33309164	10.1016/j.ejmech.2020.113054	Poly [ADP-ribose] polymerase 1	1
33309164	10.1016/j.ejmech.2020.113054	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
33309164	10.1016/j.ejmech.2020.113054	Voltage-gated inwardly rectifying potassium channel KCNH2	1
33309164	10.1016/j.ejmech.2020.113054	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
33309164	10.1016/j.ejmech.2020.113054	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
33309164	10.1016/j.ejmech.2020.113054	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
33309164	10.1016/j.ejmech.2020.113054	Poly [ADP-ribose] polymerase 2	1

Data from ChEMBL 36 via Core Engine