Compound Detail

CHEMBL5205997

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C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)(F)F)c2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5205997
Phase	Preclinical
Structure Type	MOL
InChI Key	NOENGAAEMPUVMU-SGTLLEGYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

544.5

MW (Da)

3.13

ALogP

HBA

HBD

135.1

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 8.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	8.55	7.27	2.8	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.75	5.75	1790.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.69	5.69	2060.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.07	5.07	8550.0	1

Parameter	Value	Units	Species
CL	21.67	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	2.8	nM	8.55	Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo...	34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	72.0	nM	7.14	Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells ...	34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	750.0	nM	6.12	Inhibition of PI3Kgamma in SDF-1alpha stimulated human whole blood assessed as r...	34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1790.0	nM	5.75	Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo...	34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	2060.0	nM	5.69	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo...	34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	8550.0	nM	5.07	Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for...	34672584

PubMed	DOI	Target Context	# Activities
34672584	10.1021/acs.jmedchem.1c01153	ADMET	3
34672584	10.1021/acs.jmedchem.1c01153	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	3
34672584	10.1021/acs.jmedchem.1c01153	Unchecked	2
34672584	10.1021/acs.jmedchem.1c01153	Cytochrome P450 3A4	1
34672584	10.1021/acs.jmedchem.1c01153	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
34672584	10.1021/acs.jmedchem.1c01153	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
34672584	10.1021/acs.jmedchem.1c01153	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
34672584	10.1021/acs.jmedchem.1c01153	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine