Compound Detail

CHEMBL271430

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COC[C@H]1OC(=O)/C(=C/N2CCN(C3CCN(C)CC3)CC2)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	CHEMBL271430
Phase	Preclinical
Structure Type	MOL
InChI Key	AAISIAHCALLSAM-XBMOYTETSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

613.8

MW (Da)

1.96

ALogP

HBA

HBD

129.1

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.04	7.04	91.0	1
LNCaP CHEMBL612518	IC50	6.11	6.11	782.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.02	6.02	961.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	91.0	nM	7.04	Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluor...	18269228
LNCaP	IC50	=	782.0	nM	6.11	Growth inhibition of human LNCap cells	18269228
Serine/threonine-protein kinase mTOR	IC50	=	961.0	nM	6.02	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