Compound Detail

CHEMBL3781415

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Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3781415
Phase	Preclinical
Structure Type	MOL
InChI Key	XXSDLQLNIVFIJI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

319.4

MW (Da)

2.61

ALogP

HBA

HBD

102.5

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H17N7
MW	319.37
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-1.02

Activity Summary

IC50 10 meas. best 7.92

EC50 6 meas. best 8.03

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	EC50	8.03	7.89	9.4	2
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	IC50	7.92	7.784	12.0	5
Unchecked CHEMBL612545	EC50	7.75	7.75	18.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.92	5.92	1200.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	EC50	5.52	5.52	3040.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.52	5.52	3000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	EC50	5.4	5.4	3960.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	EC50	5.35	5.35	4430.0	1
SARS-CoV-2 CHEMBL4303835	IC50	5.1	5.1	7920.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	72.8	mL.min-1.kg-1	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 3-kinase catalytic subunit type 3	EC50	=	9.4	nM	8.03	Inhibition of human VPS34 assessed as reduction in PIP3 product complex formatio...	28719179
Phosphatidylinositol 3-kinase catalytic subunit type 3	IC50	=	12.0	nM	7.92	Inhibition of VPS34 in human U2OS cells incubated for 2 hrs by GFP-FYVE reporter...	26819669
Unchecked	EC50	=	18.0	nM	7.75	Inhibition of Class 3 phosphatidylinositol 3-kinase (unknown origin) by membrane...	28719179
Phosphatidylinositol 3-kinase catalytic subunit type 3	EC50	=	18.0	nM	7.75	Inhibition of human VPS34 assessed as reduction in PIP3 product complex formatio...	28719179
Phosphatidylinositol 3-kinase catalytic subunit type 3	IC50	=	18.0	nM	7.75	Inhibition of recombinant human VPS34 using L-alpha-phosphatidylinositol as subs...	26819669
Phosphatidylinositol 3-kinase catalytic subunit type 3	IC50	=	18.0	nM	7.75	Inhibition of Vps34 (unknown origin)	27644332
Phosphatidylinositol 3-kinase catalytic subunit type 3	IC50	=	18.0	nM	7.75	Inhibition of Vps34 (unknown origin)	37178482
Phosphatidylinositol 3-kinase catalytic subunit type 3	IC50	=	18.0	nM	7.75	Inhibition of human PIK3C3 using PI as substrate by ADP-Glo assay	38295689
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1200.0	nM	5.92	Inhibition of PI3Kdelta (unknown origin)	26819669
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	EC50	=	3040.0	nM	5.52	Inhibition of PI3K gamma (unknown origin) by membrane capture assay	28719179
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	3000.0	nM	5.52	Inhibition of PI3Kgamma (unknown origin)	27644332
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	EC50	=	3960.0	nM	5.4	Inhibition of PI3K alpha (unknown origin) by membrane capture assay	28719179
Phosphatidylinositol 4-kinase beta	EC50	=	4430.0	nM	5.35	Inhibition of PI4KB (unknown origin) by membrane capture assay	28719179
SARS-CoV-2	IC50	=	7920.0	nM	5.1	Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o...	-
SARS-CoV-2	IC50	=	7920.0	nM	5.1	Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o...	-

Literature References

PubMed	DOI	Target Context	# Activities
26819669	10.1021/acsmedchemlett.5b00335	Phosphatidylinositol 3-kinase catalytic subunit type 3	7
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
28719179	10.1021/acs.biochem.7b00413	Unchecked	3
28719179	10.1021/acs.biochem.7b00413	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	3
-	10.6019/CHEMBL4495565	ADMET	2
28719179	10.1021/acs.biochem.7b00413	Phosphatidylinositol 3-kinase catalytic subunit type 3	2
-	10.6019/CHEMBL4495565	Vero C1008	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
29211480	10.1021/acs.jmedchem.7b01019	Phosphatidylinositol 3-kinase catalytic subunit type 3	1
27644332	10.1021/acs.jmedchem.6b00963	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
27644332	10.1021/acs.jmedchem.6b00963	Unchecked	1
-	10.6019/EOS300033	SARS-CoV-2	1
-	10.6019/EOS300108	HepG2	1
37178482	10.1016/j.ejmech.2023.115467	Phosphatidylinositol 3-kinase catalytic subunit type 3	1
38295689	10.1016/j.ejmech.2023.116117	Phosphatidylinositol 3-kinase catalytic subunit type 3	1
28719179	10.1021/acs.biochem.7b00413	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
27644332	10.1021/acs.jmedchem.6b00963	Phosphatidylinositol 3-kinase catalytic subunit type 3	1
28719179	10.1021/acs.biochem.7b00413	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
26819669	10.1021/acsmedchemlett.5b00335	ADMET	1
28719179	10.1021/acs.biochem.7b00413	Phosphatidylinositol 4-kinase beta	1

Data from ChEMBL 36 via Core Engine