Compound Detail

CHEMBL5091438

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Cc1nc2sc1-c1cc3c(c(c1)S(=O)(=O)NCCOCCNC(=O)c1cccc(n1)N2)C(=O)N([C@@H](C)C1CC1)C3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5091438
Phase	Preclinical
Structure Type	MOL
InChI Key	KDSLANAJQYLHMO-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

582.7

MW (Da)

3.05

ALogP

HBA

HBD

142.6

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H30N6O5S2
MW	582.71
Aromatic Rings	3
Heavy Atoms	40
NP-Likeness	-0.42

Activity Summary

IC50 9 meas. best 9.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	9.2	8.95	0.6	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL2189158	IC50	9.1	9.1	0.8	1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	IC50	9.1	9.1	0.8	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	8.6	8.6	2.5	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	7.7	7.7	19.9	1
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	IC50	7.6	7.6	25.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.4	7.4	39.8	1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha CHEMBL1075102	IC50	6.5	6.5	316.2	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	110.0	mL.min-1.kg-1	Rattus norvegicus
T1/2	1.8	hr	Rattus norvegicus
T1/2	6.9	hr	Rattus norvegicus

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	=	0.631	nM	9.2	Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP productio...	34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	0.7943	nM	9.1	Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibi...	34080862
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	IC50	=	0.7943	nM	9.1	Inhibition of PIK3C2B (unknown origin) assessed as reduction in substrate phosph...	34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1.995	nM	8.7	Inhibition of PI3Kdelta in anti-IgM-stimulated human JeKo-1 cells assessed as in...	34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	2.512	nM	8.6	Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP productio...	34080862
Phosphatidylinositol 4-kinase beta	IC50	=	19.95	nM	7.7	Inhibition of PI4KB (unknown origin) assessed as reduction in substrate phosphor...	34080862
Phosphatidylinositol 3-kinase catalytic subunit type 3	IC50	=	25.12	nM	7.6	Inhibition of PIK3C3 (unknown origin) assessed as reduction in substrate phospho...	34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	39.81	nM	7.4	Inhibition of recombinant human PI3Kalpha assessed as reduction in ADP productio...	34080862
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha	IC50	=	316.23	nM	6.5	Inhibition of PIK3C2A (unknown origin) assessed as reduction in substrate phosph...	34080862

Literature References

PubMed	DOI	Target Context	# Activities
34080862	10.1021/acs.jmedchem.1c00434	ADMET	5
34080862	10.1021/acs.jmedchem.1c00434	No relevant target	3
34080862	10.1021/acs.jmedchem.1c00434	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	2
34080862	10.1021/acs.jmedchem.1c00434	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	2
34080862	10.1021/acs.jmedchem.1c00434	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
34080862	10.1021/acs.jmedchem.1c00434	Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha	1
34080862	10.1021/acs.jmedchem.1c00434	Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	1
34080862	10.1021/acs.jmedchem.1c00434	Phosphatidylinositol 3-kinase catalytic subunit type 3	1
34080862	10.1021/acs.jmedchem.1c00434	Phosphatidylinositol 4-kinase alpha	1
34080862	10.1021/acs.jmedchem.1c00434	Phosphatidylinositol 4-kinase beta	1

Data from ChEMBL 36 via Core Engine