Compound Detail

CHEMBL586702

ZSTK-474

🧪 Phase II

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🧪 Phase II

FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL586702
Name	ZSTK-474
Phase	Phase II
Structure Type	MOL
InChI Key	HGVNLRPZOWWDKD-UHFFFAOYSA-N

Known Names

TCMDC-137004 Zstk-474 Zstk474

Targets

122

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

417.4

MW (Da)

1.82

ALogP

HBA

HBD

81.4

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Extended Properties

Molecular Formula	C19H21F2N7O2
MW	417.42
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-1.28

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
PI3-kinase class I inhibitor	INHIBITOR	PI3-kinase class I	✓	✓

Indications

Neoplasms

Activity Summary

IC50 111 meas. best 9.15

EC50 11 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	9.15	8.05	0.7	4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.52	8.1937	3.0	19
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	8.49	7.5153	3.2	19
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	8.41	8.315	3.9	2
PIK3CG/PIK3R1 CHEMBL4296106	IC50	8.34	8.34	4.6	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	8.32	7.5986	4.8	21
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	8.3	8.3	5.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.3	7.8296	5.0	26
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499	IC50	8.07	8.07	8.6	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	EC50	8.0	8.0	10.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	EC50	7.36	7.36	44.0	2
Serine/threonine-protein kinase mTOR CHEMBL1075134	IC50	7.35	7.35	45.0	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	EC50	7.3	7.3	50.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	EC50	7.3	7.3	50.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	EC50	7.29	7.29	51.0	2
Molecular identity unknown CHEMBL612546	IC50	7.11	7.06	78.0	2
U-87 MG CHEMBL614247	IC50	6.89	6.89	130.0	1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	IC50	6.75	6.75	180.0	2
LNCaP CHEMBL612518	IC50	6.68	6.68	210.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.66	6.6	220.0	2
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.46	6.44	350.0	3
HCT-116 CHEMBL394	IC50	6.15	5.97	710.0	3
MDA-MB-468 CHEMBL614335	EC50	5.5	5.5	3200.0	1
MCF7 CHEMBL387	IC50	5.28	5.28	5270.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	4031.02	ng.hr.mL-1	Mus musculus
CL	54.0	mL.min-1.g-1	Rattus norvegicus
CL	97.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	2359.0	nM	Mus musculus
T1/2	1.52	hr	Mus musculus
T1/2	0.4283	hr	Rattus norvegicus
Tmax	2.0	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.7	nM	9.15	Inhibition of bovine recombinant PI3K p110delta expressed in Sf21 insect cells u...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	3.0	nM	8.52	Inhibition of PI3K-delta (unknown origin) assessed as decrease in ATP consumptio...	23795239
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	3.0	nM	8.52	Inhibition of PI3Kdelta (unknown origin) expressed in SF21 cells using phosphati...	23265896
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	3.2	nM	8.49	Inhibition of human PI3Kgamma expressed in baculovirus infected Sf21 insect cell...	37736169
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	3.9	nM	8.41	Inhibition of human PI3Kdelta by TR-FRET based Adapta assay	34802837
PI3-kinase p110-delta/p85-alpha	IC50	=	3.9	nM	8.41	Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha e...	28835793
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	4.6	nM	8.34	Inhibition of PI3Kdelta (unknown origin)	38183777
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	4.6	nM	8.34	Inhibition of PI3Kgamma (unknown origin)	38183777
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	4.6	nM	8.34	Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate by TR-FRET assa...	36503229
PIK3CG/PIK3R1	IC50	=	4.6	nM	8.34	Inhibition of PI3K p110gamma/p85alpha (unknown origin) assessed as reduction in ...	29046238
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	4.6	nM	8.34	Inhibition of PI3Kdelta	22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	4.6	nM	8.34	Inhibition of p110delta	20081827
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	4.8	nM	8.32	Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells usi...	21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	5.0	nM	8.3	Inhibition of PI3K p110gamma (unknown origin)	25387153
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	5.0	nM	8.3	Inhibition of PI3Kdelta (unknown origin)	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	5.0	nM	8.3	Inhibition of recombinant PI3Kdelta HTRF assay	22336246
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	5.0	nM	8.3	Inhibition of p110 delta (unknown origin)	20729870
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	5.0	nM	8.3	Inhibition of P13Kdelta (unknown origin)	36462440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	5.0	nM	8.3	Competitive inhibition of PI3Kdelta (unknown origin)	31581005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	5.0	nM	8.3	Inhibition of human recombinant PI3K delta using ethylenediaminetetraacetic and ...	20729870

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	Fibroblast	261
-	10.6019/CHEMBL4689842	U2OS	261
-	10.6019/CHEMBL4689842	HEK-293T	260
16622124	10.1093/jnci/djj133	Unchecked	13
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
37736169	10.1021/acsmedchemlett.3c00287	ADMET	8
30245395	10.1016/j.ejmech.2018.09.002	HCT-116	7
22336246	10.1016/j.bmc.2012.01.017	NON-PROTEIN TARGET	6
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
21882832	10.1021/jm200688y	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	6
16622124	10.1093/jnci/djj133	ADMET	5
21882832	10.1021/jm200688y	Mus musculus	5
16622124	10.1093/jnci/djj133	A549	4
28835793	10.1021/acsmedchemlett.7b00111	Unchecked	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
20485427	10.1038/nature09107	Plasmodium falciparum	4
21882832	10.1021/jm200688y	NON-PROTEIN TARGET	3
25766633	10.1016/j.bmc.2015.02.053	Dual specificity mitogen-activated protein kinase kinase 1	3
16622124	10.1093/jnci/djj133	OVCAR-3	3

Data from ChEMBL 36 via Core Engine