Compound Detail

CHEMBL5573450

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C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc4c(c3)COC4=O)cc2)nc(N2CCOCC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5573450
Phase	Preclinical
Structure Type	MOL
InChI Key	DUVPEHGLMDEEMV-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

531.6

MW (Da)

2.91

ALogP

HBA

HBD

131.0

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H29N7O5
MW	531.57
Aromatic Rings	3
Heavy Atoms	39
NP-Likeness	-1.11

Activity Summary

IC50 11 meas. best 8.68

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	8.68	8.68	2.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.79	6.79	163.0	1
CNE-2 CHEMBL4296409	IC50	6.21	6.21	610.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.14	6.14	725.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.12	6.12	754.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.88	5.88	1319.0	1
HCT-116 CHEMBL394	IC50	5.63	5.63	2360.0	1
MCF7 CHEMBL387	IC50	5.38	5.38	4130.0	1
HeLa CHEMBL399	IC50	5.27	5.27	5320.0	1
HepG2 CHEMBL395	IC50	5.09	5.09	8170.0	1
MDA-MB-231 CHEMBL400	IC50	4.88	4.88	13040.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	2.1	nM	8.68	Inhibition of mTOR (unknown origin) by Lance ultra assay	38661655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	163.0	nM	6.79	Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay	38661655
CNE-2	IC50	=	610.0	nM	6.21	Antiproliferative activity against human CNE-2 cells assessed as inhibition of c...	38661655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	725.0	nM	6.14	Inhibition of PI3Kgamma (unknown origin) by ADP-glo plus luminescence assay	38661655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	754.0	nM	6.12	Inhibition of PI3Kbeta (unknown origin) by ADP-glo plus luminescence assay	38661655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1319.0	nM	5.88	Inhibition of PI3Kdelta (unknown origin) by ADP-glo plus luminescence assay	38661655
HCT-116	IC50	=	2360.0	nM	5.63	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	38661655
MCF7	IC50	=	4130.0	nM	5.38	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	38661655
HeLa	IC50	=	5320.0	nM	5.27	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	38661655
HepG2	IC50	=	8170.0	nM	5.09	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	38661655
MDA-MB-231	IC50	=	13040.0	nM	4.88	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	38661655

Literature References

PubMed	DOI	Target Context	# Activities
38661655	10.1021/acs.jmedchem.4c00173	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
38661655	10.1021/acs.jmedchem.4c00173	Serine/threonine-protein kinase mTOR	1
38661655	10.1021/acs.jmedchem.4c00173	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
38661655	10.1021/acs.jmedchem.4c00173	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
38661655	10.1021/acs.jmedchem.4c00173	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
38661655	10.1021/acs.jmedchem.4c00173	MCF7	1
38661655	10.1021/acs.jmedchem.4c00173	MDA-MB-231	1
38661655	10.1021/acs.jmedchem.4c00173	HepG2	1
38661655	10.1021/acs.jmedchem.4c00173	HeLa	1
38661655	10.1021/acs.jmedchem.4c00173	HCT-116	1
38661655	10.1021/acs.jmedchem.4c00173	CNE-2	1
38661655	10.1021/acs.jmedchem.4c00173	L02	1

Data from ChEMBL 36 via Core Engine