Compound Detail

CHEMBL4463183

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Cc1nc(N)nc(N[C@@H](C)c2c(-c3ccccc3)c(=O)n3cc(F)ccc3c2-c2ccc(F)cc2)c1C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4463183
Phase	Preclinical
Structure Type	MOL
InChI Key	OACRRIRKPJAVFE-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

508.5

MW (Da)

5.64

ALogP

HBA

HBD

109.1

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 10.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
TMD8 CHEMBL4296503	IC50	10.1	10.1	0.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	9.0	8.425	1.0	2
SU-DHL-6 CHEMBL4296496	IC50	7.94	7.94	11.6	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.11	7.11	78.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL2189158	IC50	7.05	7.05	90.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.05	7.05	90.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.73	5.73	1844.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
TMD8	IC50	=	0.08	nM	10.1	Anticancer activity against human TMD8 assessed as inhibition of ATP level measu...	33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1.0	nM	9.0	Inhibition of PI3Kdelta (unknown origin)	30582813
SU-DHL-6	IC50	=	11.6	nM	7.94	Anticancer activity against human SUDHL-6 assessed as inhibition of ATP level me...	33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	14.0	nM	7.85	Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphoryla...	33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	78.0	nM	7.11	Inhibition of PI3Kbeta in human 786-O cells assessed as reduction in phosphoryla...	33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	90.0	nM	7.05	Inhibition of PI3Kgamma (unknown origin)	30582813
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	90.0	nM	7.05	Inhibition of PI3Kgamma in mouse RAW 264.7 cells assessed as reduction in phosph...	33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	1844.0	nM	5.73	Inhibition of PI3Kalpha in human MDA-MB-453 cells assessed as reduction in phosp...	33297683

PubMed	DOI	Target Context	# Activities
33297683	10.1021/acs.jmedchem.0c01264	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	3
33297683	10.1021/acs.jmedchem.0c01264	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	3
33297683	10.1021/acs.jmedchem.0c01264	ADMET	3
30582813	10.1021/acs.jmedchem.8b01298	Unchecked	2
33297683	10.1021/acs.jmedchem.0c01264	No relevant target	2
30582813	10.1021/acs.jmedchem.8b01298	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
30582813	10.1021/acs.jmedchem.8b01298	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
33297683	10.1021/acs.jmedchem.0c01264	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
33297683	10.1021/acs.jmedchem.0c01264	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
33297683	10.1021/acs.jmedchem.0c01264	SU-DHL-6	1
33297683	10.1021/acs.jmedchem.0c01264	OCI-Ly10	1
33297683	10.1021/acs.jmedchem.0c01264	TMD8	1

Data from ChEMBL 36 via Core Engine