Compound Detail

CHEMBL5413401

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CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)c3ccc(C(=O)N4CCOc5ccc(-c6ccc(N)nc6)cc5C4)c(C)c3F)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5413401
Phase	Preclinical
Structure Type	MOL
InChI Key	NTCZAFQHMWRHDH-GIZPQMQQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1848.2

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C95H139FN6O27S
MW	1848.24

Activity Summary

IC50 3 meas. best 9.64

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
mTORC1 CHEMBL4296661	IC50	9.64	9.395	0.2	2
Unchecked CHEMBL612545	IC50	8.54	8.54	2.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
mTORC1	IC50	=	0.23	nM	9.64	Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K p...	36533617
mTORC1	IC50	=	0.7	nM	9.15	Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 ph...	36533617
Unchecked	IC50	=	2.9	nM	8.54	Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in AKT phos...	36533617

Literature References

PubMed	DOI	Target Context	# Activities
36533617	10.1021/acs.jmedchem.2c01658	mTORC1	2
36533617	10.1021/acs.jmedchem.2c01658	Unchecked	2

Data from ChEMBL 36 via Core Engine