Compound Detail

CHEMBL1091491

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CN(C)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1091491
Phase	Preclinical
Structure Type	MOL
InChI Key	PGXJHBPGPCVGNZ-MOSHPQCFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.5

MW (Da)

3.20

ALogP

HBA

HBD

87.9

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	9.17	9.17	0.7	1
LNCaP CHEMBL612518	IC50	9.0	9.0	1.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.52	7.52	30.0	1

Parameter	Value	Units	Species
T1/2	0.5	hr	Mus musculus
T1/2	0.3333	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	0.67	nM	9.17	Inhibition of mTOR	20188552
LNCaP	IC50	=	1.0	nM	9.0	Cytotoxicity against human LNCAP cells	20188552
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	30.0	nM	7.52	Inhibition of PI3Kalpha	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