Compound Detail

CHEMBL4452675

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CC(C)N1C(=O)COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4452675
Phase	Preclinical
Structure Type	MOL
InChI Key	MTCZJEUUIKJSRL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.9

MW (Da)

4.48

ALogP

HBA

HBD

88.6

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	8.42	8.115	3.8	2
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	8.37	8.37	4.3	1
A549 CHEMBL392	IC50	5.29	5.29	5100.0	1
HeLa CHEMBL399	IC50	5.27	5.27	5380.0	1
HCT-116 CHEMBL394	IC50	4.72	4.72	18920.0	1
HepG2 CHEMBL395	IC50	4.67	4.67	21480.0	1
A-375 CHEMBL613859	IC50	4.59	4.59	25470.0	1
MCF7 CHEMBL387	IC50	4.58	4.58	26590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-delta/p85-alpha	IC50	=	3.8	nM	8.42	Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 t...	31228810
Serine/threonine-protein kinase mTOR	IC50	=	4.3	nM	8.37	Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residue...	31228810
PI3-kinase p110-delta/p85-alpha	IC50	=	15.5	nM	7.81	Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 t...	31228810
A549	IC50	=	5100.0	nM	5.29	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31228810
HeLa	IC50	=	5380.0	nM	5.27	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31228810
HCT-116	IC50	=	18920.0	nM	4.72	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31228810
HepG2	IC50	=	21480.0	nM	4.67	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	31228810
A-375	IC50	=	25470.0	nM	4.59	Antiproliferative activity against human A375 cells assessed as reduction in cel...	31228810
MCF7	IC50	=	26590.0	nM	4.58	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	31228810

PubMed	DOI	Target Context	# Activities
31228810	10.1016/j.ejmech.2019.06.021	PI3-kinase p110-delta/p85-alpha	2
31228810	10.1016/j.ejmech.2019.06.021	Serine/threonine-protein kinase mTOR	1
31228810	10.1016/j.ejmech.2019.06.021	A549	1
31228810	10.1016/j.ejmech.2019.06.021	HeLa	1
31228810	10.1016/j.ejmech.2019.06.021	HCT-116	1
31228810	10.1016/j.ejmech.2019.06.021	HepG2	1
31228810	10.1016/j.ejmech.2019.06.021	A-375	1
31228810	10.1016/j.ejmech.2019.06.021	MCF7	1

Data from ChEMBL 36 via Core Engine