Compound Detail

CHEMBL5204818

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CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4cnc(OC)c(OC)c4)cc23)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5204818
Phase	Preclinical
Structure Type	MOL
InChI Key	RQDDWMKILMSXBN-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

413.5

MW (Da)

3.19

ALogP

HBA

HBD

89.5

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H23N5O3S
MW	413.50
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-1.72

Activity Summary

IC50 15 meas. best 8.24

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.24	7.55	5.7	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.51	6.51	310.0	1
Pfeiffer CHEMBL4296489	IC50	6.24	6.24	580.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.01	5.65	972.5	2
Rec1 CHEMBL4483266	IC50	5.92	5.92	1210.0	1
SU-DHL-6 CHEMBL4296496	IC50	5.84	5.84	1430.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.57	5.57	2678.0	1
SUD4 CHEMBL613711	IC50	5.43	5.43	3750.0	1
Z-138 CHEMBL4483276	IC50	5.15	5.15	7050.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL2189158	IC50	5.09	5.09	8060.2	1
DOHH-2 CHEMBL2366181	IC50	4.97	4.97	10590.0	1
JeKo-1 CHEMBL4296445	IC50	4.83	4.83	14660.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499	IC50	4.3	4.3	50225.1	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	1370.2	ng.hr.mL-1	Mus musculus
AUC	1026.0	ng.hr.mL-1	Mus musculus
AUC	1372.4	ng.hr.mL-1	Mus musculus
AUC	1033.5	ng.hr.mL-1	Mus musculus
CL	60.34	mL.min-1.kg-1	Mus musculus
CL	36.48	mL.min-1.kg-1	Mus musculus
Cmax	7726.72	nM	Mus musculus
Cmax	899.64	nM	Mus musculus
F	7.49	%	Mus musculus
T1/2	1.508	hr	Mus musculus
T1/2	1.73	hr	Mus musculus
T1/2	0.89	hr	Mus musculus
Tmax	0.08	hr	Mus musculus
Tmax	1.5	hr	Mus musculus
Vd	5.488	L.kg-1	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	5.7	nM	8.24	Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after ...	35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	137.1	nM	6.86	Inhibition of PI3Kdelta in IgM stimulated human Raji cells incubated for 10 mins...	35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	310.0	nM	6.51	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ...	35609190
Pfeiffer	IC50	=	580.0	nM	6.24	Antiproliferative activity against human Pfeiffer cells assessed as cell growth ...	35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	972.5	nM	6.01	Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1...	35609190
Rec1	IC50	=	1210.0	nM	5.92	Antiproliferative activity against human REC1 cells assessed as cell growth inhi...	35609190
SU-DHL-6	IC50	=	1430.0	nM	5.84	Antiproliferative activity against human SU-DHL-6 cells assessed as cell growth ...	35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	2678.0	nM	5.57	Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after ...	35609190
SUD4	IC50	=	3750.0	nM	5.43	Antiproliferative activity against human SU-DHL-4 cells assessed as cell growth ...	35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	5116.2	nM	5.29	Inhibition of PI3Kbeta in LPA stimulated human PC-3 cells incubated for 10 mins ...	35609190
Z-138	IC50	=	7050.0	nM	5.15	Antiproliferative activity against human Z138 cells assessed as cell growth inhi...	35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	8060.2	nM	5.09	Inhibition of PI3Kgamma in C5a stimulated mouse RAW264.7 cells incubated for 10 ...	35609190
DOHH-2	IC50	=	10590.0	nM	4.97	Antiproliferative activity against human DOHH-2 cells assessed as cell growth in...	35609190
JeKo-1	IC50	=	14660.0	nM	4.83	Antiproliferative activity against human JeKo-1 cells assessed as cell growth in...	35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	50225.1	nM	4.3	Inhibition of PI3Kalpha in IGF-1 stimulated mouse C2C12 cells incubated for 10 m...	35609190

Literature References

PubMed	DOI	Target Context	# Activities
35609190	10.1021/acs.jmedchem.2c00530	ADMET	19
35609190	10.1021/acs.jmedchem.2c00530	Pfeiffer	18
35609190	10.1021/acs.jmedchem.2c00530	Unchecked	8
35609190	10.1021/acs.jmedchem.2c00530	SU-DHL-6	4
35609190	10.1021/acs.jmedchem.2c00530	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	3
35609190	10.1021/acs.jmedchem.2c00530	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	3
35609190	10.1021/acs.jmedchem.2c00530	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	2
35609190	10.1021/acs.jmedchem.2c00530	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	2
35609190	10.1021/acs.jmedchem.2c00530	No relevant target	2
35609190	10.1021/acs.jmedchem.2c00530	Serine/threonine-protein kinase mTOR	1
35609190	10.1021/acs.jmedchem.2c00530	DOHH-2	1
35609190	10.1021/acs.jmedchem.2c00530	Ribosomal protein S6 kinase alpha-3	1
35609190	10.1021/acs.jmedchem.2c00530	SUD4	1
35609190	10.1021/acs.jmedchem.2c00530	JeKo-1	1
35609190	10.1021/acs.jmedchem.2c00530	Z-138	1
35609190	10.1021/acs.jmedchem.2c00530	Rec1	1

Data from ChEMBL 36 via Core Engine