Compound Detail

CHEMBL4756555

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Nc1ncc(-c2nc(N3CCOCC3)nc(N[C@@]3(CO)CCN(C(=O)OCC(F)F)C3)c2F)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4756555
Phase	Preclinical
Structure Type	MOL
InChI Key	RTOREZYNLPQUKM-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

498.5

MW (Da)

0.74

ALogP

HBA

HBD

151.8

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.11

Ki 1 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3K p110 beta/p85 alpha CHEMBL3038510	Ki	8.7	8.7	2.0	1
Unchecked CHEMBL612545	IC50	8.11	8.085	7.8	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.75	7.75	18.0	1
T47D CHEMBL614361	IC50	7.5	7.5	32.0	1
MCF7 CHEMBL387	IC50	7.21	7.21	62.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.8	6.8	160.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.44	6.44	360.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.82	5.82	1500.0	1

Parameter	Value	Units	Species
AUC	1400.0	ng.hr.mL-1	Rattus norvegicus
AUC	1100.0	ng.hr.mL-1	Rattus norvegicus
CL	30.0	mL.min-1.kg-1	Rattus norvegicus
CL	18.0	mL.min-1.g-1	Homo sapiens
Cmax	662.03	nM	Rattus norvegicus
F	25.0	%	Rattus norvegicus
T1/2	3.6	hr	Rattus norvegicus
Tmax	1.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3K p110 beta/p85 alpha	Ki	=	2.0	nM	8.7	Inhibition of recombinant human PI3K p110beta/p85alpha using phosphatidylinosito...	33356246
Unchecked	IC50	=	7.8	nM	8.11	Inhibition of PI3K p110alpha E542K mutant in human MCF7 cells assessed as reduct...	33356246
Unchecked	IC50	=	8.7	nM	8.06	Inhibition of PI3K p110alpha H1047R mutant in human T47D cells assessed as reduc...	33356246
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	18.0	nM	7.75	Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged...	33356246
T47D	IC50	=	32.0	nM	7.5	Antiproliferation activity against human T47D cells assessed as reduction in cel...	33356246
MCF7	IC50	=	62.0	nM	7.21	Antiproliferation activity against human MCF7 cells assessed as reduction in cel...	33356246
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	160.0	nM	6.8	Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged...	33356246
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	360.0	nM	6.44	Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged...	33356246
Serine/threonine-protein kinase mTOR	IC50	=	1500.0	nM	5.82	Inhibition of mTOR in TSC1 null human MCF7 cells assessed as decrease in p70S6K ...	33356246

PubMed	DOI	Target Context	# Activities
33356246	10.1021/acs.jmedchem.0c01652	ADMET	10
33356246	10.1021/acs.jmedchem.0c01652	Unchecked	7
33356246	10.1021/acs.jmedchem.0c01652	No relevant target	4
33356246	10.1021/acs.jmedchem.0c01652	T47D	1
33356246	10.1021/acs.jmedchem.0c01652	MCF7	1
33356246	10.1021/acs.jmedchem.0c01652	Serine/threonine-protein kinase mTOR	1
33356246	10.1021/acs.jmedchem.0c01652	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
33356246	10.1021/acs.jmedchem.0c01652	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
33356246	10.1021/acs.jmedchem.0c01652	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
33356246	10.1021/acs.jmedchem.0c01652	PI3-kinase p110-alpha/p85-alpha	1
33356246	10.1021/acs.jmedchem.0c01652	PI3K p110 beta/p85 alpha	1
33356246	10.1021/acs.jmedchem.0c01652	PI3-kinase p110-delta/p85-alpha	1

Data from ChEMBL 36 via Core Engine