Compound Detail

CHEMBL4091640

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Cn1nc(-c2cnc(N)c(-c3cn[nH]c3)n2)nc1C1(c2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4091640
Phase	Preclinical
Structure Type	MOL
InChI Key	RJOTUMAUCUPABW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.4

MW (Da)

2.32

ALogP

HBA

HBD

111.2

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	8.3	8.3	5.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.96	6.96	110.0	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	5.6	5.6	2511.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.6	5.6	2511.9	1
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	4.8	4.8	15848.9	1

Parameter	Value	Units	Species
CL	3.0	mL.min-1.g-1	Homo sapiens
Fu	0.39	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-delta/p85-alpha	IC50	=	5.012	nM	8.3	Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-P...	28017532
PI3-kinase p110-delta/p85-alpha	IC50	=	5.0	nM	8.3	Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-P...	28017532
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	110.0	nM	6.96	Inhibition of PI3Kdelta-mediated AKT phosphorylation at ser473 residue in human ...	28017532
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	2511.89	nM	5.6	Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) usi...	28017532
PI3-kinase p110-alpha/p85-alpha	IC50	=	2511.89	nM	5.6	Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-P...	28017532
PI3K p110 beta/p85 alpha	IC50	=	15848.93	nM	4.8	Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PI...	28017532

PubMed	DOI	Target Context	# Activities
28017532	10.1016/j.bmcl.2016.11.004	ADMET	3
28017532	10.1016/j.bmcl.2016.11.004	Unchecked	3
28017532	10.1016/j.bmcl.2016.11.004	PI3-kinase p110-delta/p85-alpha	2
28017532	10.1016/j.bmcl.2016.11.004	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	2
28017532	10.1016/j.bmcl.2016.11.004	No relevant target	2
28017532	10.1016/j.bmcl.2016.11.004	PI3-kinase p110-alpha/p85-alpha	1
28017532	10.1016/j.bmcl.2016.11.004	PI3K p110 beta/p85 alpha	1
28017532	10.1016/j.bmcl.2016.11.004	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
28017532	10.1016/j.bmcl.2016.11.004	Plasma	1
28017532	10.1016/j.bmcl.2016.11.004	Liver	1
28017532	10.1016/j.bmcl.2016.11.004	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine