Compound Detail

CHEMBL409251

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CCCCN(C)/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL409251
Phase	Preclinical
Structure Type	MOL
InChI Key	RWJMVOYUFSPBIF-BNNBOEQISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

517.6

MW (Da)

2.98

ALogP

HBA

HBD

122.6

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	IC50	6.69	6.69	203.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.2	6.2	635.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.06	5.06	8700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	IC50	=	203.0	nM	6.69	Growth inhibition of human LNCap cells	18269228
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	635.0	nM	6.2	Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluor...	18269228
Serine/threonine-protein kinase mTOR	IC50	=	8700.0	nM	5.06	Inhibition of mTOR	18269228

PubMed	DOI	Target Context	# Activities
18269228	10.1021/jm7012858	Serine/threonine-protein kinase mTOR	1
18269228	10.1021/jm7012858	LNCaP	1
18269228	10.1021/jm7012858	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine