Compound Detail

CHEMBL6049036

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C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1N(C)CCN

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6049036
Phase	Preclinical
Structure Type	MOL
InChI Key	KIAPWCKBOSWRHC-JTQLQIEISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.9

MW (Da)

0.99

ALogP

HBA

HBD

151.8

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.15	8.055	7.0	2
Phosphatidylinositol 3-kinase regulatory subunit beta CHEMBL4437	IC50	7.38	7.27	42.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	7.0	nM	8.15	a time-resolved fluorescence resonance energy transfer (TR-FRET) assay: Class I ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	11.0	nM	7.96	a time-resolved fluorescence resonance energy transfer (TR-FRET) assay: Class I ...	-
Phosphatidylinositol 3-kinase regulatory subunit beta	IC50	=	42.0	nM	7.38	a time-resolved fluorescence resonance energy transfer (TR-FRET) assay: Class I ...	-
Phosphatidylinositol 3-kinase regulatory subunit beta	IC50	=	69.0	nM	7.16	a time-resolved fluorescence resonance energy transfer (TR-FRET) assay: Class I ...	-

Data from ChEMBL 36 via Core Engine