Compound Detail

CHEMBL5985886

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5985886
Phase	Preclinical
Structure Type	MOL
InChI Key	TWMIPMSAUTYVGK-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

623.7

MW (Da)

4.38

ALogP

HBA

HBD

136.6

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	9.3	9.3	0.5	1
Unchecked CHEMBL612545	IC50	8.85	8.85	1.4	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.13	7.13	74.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.14	6.14	722.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	0.5	nM	9.3	Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)...	-
Unchecked	IC50	=	1.4	nM	8.85	Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	74.0	nM	7.13	Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	722.0	nM	6.14	Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)...	-

Data from ChEMBL 36 via Core Engine