Compound Detail

CHEMBL4794328

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C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4794328
Phase	Preclinical
Structure Type	MOL
InChI Key	SSHWKFPRWQRASS-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.4

MW (Da)

3.10

ALogP

HBA

HBD

135.1

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 10.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
TMD8 CHEMBL4296503	IC50	10.05	10.05	0.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.83	8.83	1.5	1
SU-DHL-6 CHEMBL4296496	IC50	8.74	8.74	1.8	1
OCI-Ly10 CHEMBL4483285	IC50	8.74	8.74	1.8	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL2189158	IC50	7.12	7.12	75.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.62	6.62	241.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.43	6.43	371.0	1

Parameter	Value	Units	Species
AUC	1454.01	ng.hr.mL-1	Mus musculus
AUC	664.69	ng.hr.mL-1	Mus musculus
CL	25.0	mL.min-1.kg-1	Mus musculus
Cmax	2600.0	nM	Mus musculus
Cmax	2300.0	nM	Mus musculus
F	22.0	%	Mus musculus
T1/2	1.2	hr	Mus musculus
Tmax	0.5	hr	Mus musculus
Tmax	0.08	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
TMD8	IC50	=	0.09	nM	10.05	Anticancer activity against human TMD8 assessed as inhibition of ATP level measu...	33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1.49	nM	8.83	Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphoryla...	33297683
SU-DHL-6	IC50	=	1.8	nM	8.74	Anticancer activity against human SUDHL-6 assessed as inhibition of ATP level me...	33297683
OCI-Ly10	IC50	=	1.8	nM	8.74	Anticancer activity against human OCILY10 assessed as inhibition of ATP level me...	33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	75.0	nM	7.12	Inhibition of PI3Kgamma in mouse RAW 264.7 cells assessed as reduction in phosph...	33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	241.0	nM	6.62	Inhibition of PI3Kbeta in human 786-O cells assessed as reduction in phosphoryla...	33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	371.0	nM	6.43	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	ADMET	13
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	No relevant target	2
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