Compound Detail

CHEMBL409620

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COC[C@H]1OC(=O)/C(=C/N(C)CC(O)CO)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL409620
Phase	Preclinical
Structure Type	MOL
InChI Key	FMJRGRDZLSKVGR-OENMVDEISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

535.6

MW (Da)

0.54

ALogP

HBA

HBD

163.1

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	IC50	6.78	6.78	168.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.7	6.7	199.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.73	5.73	1870.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	IC50	=	168.0	nM	6.78	Growth inhibition of human LNCap cells	18269228
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	199.0	nM	6.7	Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluor...	18269228
Serine/threonine-protein kinase mTOR	IC50	=	1870.0	nM	5.73	Inhibition of mTOR	18269228

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

Data from ChEMBL 36 via Core Engine