Compound Detail

CHEMBL4529790

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COc1ncc(-c2ccc3c(c2)N(c2ccccc2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4529790
Phase	Preclinical
Structure Type	MOL
InChI Key	DUNBVMNFQXOUTD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

505.5

MW (Da)

4.75

ALogP

HBA

HBD

97.8

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	7.31	7.31	48.6	1
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	7.1	7.045	80.0	2
HeLa CHEMBL399	IC50	5.82	5.82	1530.0	1
A549 CHEMBL392	IC50	5.46	5.46	3490.0	1
MCF7 CHEMBL387	IC50	5.05	5.05	8870.0	1
HepG2 CHEMBL395	IC50	4.85	4.85	14010.0	1
A-375 CHEMBL613859	IC50	4.82	4.82	15170.0	1
HCT-116 CHEMBL394	IC50	4.73	4.73	18810.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	48.6	nM	7.31	Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residue...	31228810
PI3-kinase p110-delta/p85-alpha	IC50	=	80.0	nM	7.1	Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 t...	31228810
PI3-kinase p110-delta/p85-alpha	IC50	=	102.0	nM	6.99	Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 t...	31228810
HeLa	IC50	=	1530.0	nM	5.82	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31228810
A549	IC50	=	3490.0	nM	5.46	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31228810
MCF7	IC50	=	8870.0	nM	5.05	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	31228810
HepG2	IC50	=	14010.0	nM	4.85	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	31228810
A-375	IC50	=	15170.0	nM	4.82	Antiproliferative activity against human A375 cells assessed as reduction in cel...	31228810
HCT-116	IC50	=	18810.0	nM	4.73	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	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