Compound Detail

CHEMBL5856778

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Cc1nc(Nc2cccc(N3CCNC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C(F)(F)F)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5856778
Phase	Preclinical
Structure Type	MOL
InChI Key	BMEVMMHSZQHXGB-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

580.6

MW (Da)

4.10

ALogP

HBA

HBD

124.6

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	9.1	9.1	0.8	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.92	8.92	1.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.27	7.27	54.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.54	6.54	291.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.8	nM	9.1	Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1.2	nM	8.92	Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	54.0	nM	7.27	Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	291.0	nM	6.54	Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)...	-

Data from ChEMBL 36 via Core Engine