Compound Detail

CHEMBL1091456

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Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2c(-c3ccccc3)ccnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1091456
Phase	Preclinical
Structure Type	MOL
InChI Key	HGOMTYLJLJSWLU-OCKHKDLRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.4

MW (Da)

4.27

ALogP

HBA

HBD

84.6

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	9.34	9.34	0.5	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.2	7.2	63.0	1
LNCaP CHEMBL612518	IC50	7.11	7.11	77.0	1

Parameter	Value	Units	Species
T1/2	0.3333	hr	Mus musculus
T1/2	0.03333	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	0.46	nM	9.34	Inhibition of mTOR	20188552
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	63.0	nM	7.2	Inhibition of PI3Kalpha	20188552
LNCaP	IC50	=	77.0	nM	7.11	Cytotoxicity against human LNCAP cells	20188552

PubMed	DOI	Target Context	# Activities
20188552	10.1016/j.bmcl.2010.01.135	ADMET	2
20188552	10.1016/j.bmcl.2010.01.135	Serine/threonine-protein kinase mTOR	1
20188552	10.1016/j.bmcl.2010.01.135	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
20188552	10.1016/j.bmcl.2010.01.135	Unchecked	1
20188552	10.1016/j.bmcl.2010.01.135	LNCaP	1

Data from ChEMBL 36 via Core Engine