Compound Detail

CHEMBL4516601

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CNC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4516601
Phase	Preclinical
Structure Type	MOL
InChI Key	DVAFBEJPVBOYJN-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.5

MW (Da)

3.82

ALogP

HBA

HBD

129.6

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL2216745	IC50	9.52	9.52	0.3	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.89	8.89	1.3	1
B cell CHEMBL5314312	IC50	8.72	8.72	1.9	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.2	6.2	634.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.91	5.91	1240.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	4.9	4.9	12600.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.85	4.85	14000.0	1

Parameter	Value	Units	Species
CL	15.0	mL.min-1.g-1	Rattus norvegicus
CL	14.0	mL.min-1.g-1	Homo sapiens
CL	8.333	mL.min-1.kg-1	Rattus norvegicus
CL	75.0	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 delta isoform	IC50	=	0.3	nM	9.52	Inhibition of PI3Kdelta in BALB/c mouse B cells assessed as reduction in Anti-Ig...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1.3	nM	8.89	Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) ...	27411843
B cell	IC50	=	1.9	nM	8.72	Inhibition of cell proliferation of human B cells pre-incubated for 30 mins befo...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	634.0	nM	6.2	Inhibition of N-terminal polyHis tagged full length recombinant PI3Kgamma (114 t...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	1240.0	nM	5.91	Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) e...	27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	12600.0	nM	4.9	Inhibition of polyHis tagged full length recombinant PI3Kalpha (unknown origin) ...	27411843
Cytochrome P450 3A4	IC50	=	14000.0	nM	4.85	Inhibition of CYP3A4 (unknown origin) at 3 uM using midazolam substrate by LC-MS...	27411843

PubMed	DOI	Target Context	# Activities
27411843	10.1021/acs.jmedchem.6b00827	ADMET	4
27411843	10.1021/acs.jmedchem.6b00827	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	2
27411843	10.1021/acs.jmedchem.6b00827	Nuclear receptor subfamily 1 group I member 2	2
27411843	10.1021/acs.jmedchem.6b00827	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
27411843	10.1021/acs.jmedchem.6b00827	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
27411843	10.1021/acs.jmedchem.6b00827	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
27411843	10.1021/acs.jmedchem.6b00827	B cell	1
27411843	10.1021/acs.jmedchem.6b00827	Cytochrome P450 3A4	1
27411843	10.1021/acs.jmedchem.6b00827	Cytochrome P450 2D6	1

Data from ChEMBL 36 via Core Engine