Compound Detail

CHEMBL4758329

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C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@@H]2C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4758329
Phase	Preclinical
Structure Type	MOL
InChI Key	PUBXMMWSRUCMJH-TXEJJXNPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.4

MW (Da)

1.90

ALogP

HBA

HBD

102.5

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.86

Ki 2 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	Ki	7.96	7.96	11.0	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	Ki	7.48	7.48	33.0	1
Unchecked CHEMBL612545	IC50	6.86	6.81	137.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	Ki	=	11.0	nM	7.96	Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant h...	33166139
PI3-kinase p110-alpha/p85-alpha	Ki	=	33.0	nM	7.48	Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant h...	33166139
Unchecked	IC50	=	137.0	nM	6.86	Inhibition of mTORC1 in human A2058 cells assessed as reduction in RPS6 phosphor...	33166139
Unchecked	IC50	=	173.0	nM	6.76	Inhibition of mTOR2 in human A2058 cells assessed as reduction in PKB/Akt phosph...	33166139

PubMed	DOI	Target Context	# Activities
33166139	10.1021/acs.jmedchem.0c00620	Unchecked	4
33166139	10.1021/acs.jmedchem.0c00620	PI3-kinase p110-alpha/p85-alpha	1
33166139	10.1021/acs.jmedchem.0c00620	Serine/threonine-protein kinase mTOR	1

Data from ChEMBL 36 via Core Engine