Compound Detail

CHEMBL348122

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CCOC(=O)/C=C/C[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL348122
Phase	Preclinical
Structure Type	MOL
InChI Key	TWEOPVLTADPLBC-DICBZITHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

876.1

MW (Da)

4.57

ALogP

HBA

HBD

204.7

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C47H73NO14
MW	876.09
Aromatic Rings	0
Heavy Atoms	62
NP-Likeness	1.40

Activity Summary

EC50 1 meas. best 7.06

IC50 1 meas. best 4.93

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-cell CHEMBL614309	EC50	7.06	7.06	88.0	1
T-cell CHEMBL614309	IC50	4.93	4.93	11800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-cell	EC50	=	88.0	nM	7.06	Concentration required to reverse inhibition of T-cell proliferation, by measuri...	-
T-cell	IC50	=	11800.0	nM	4.93	Agonistic activity in a murine splenic T-cell proliferation assay was calculated...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(01)81248-8	T-cell	2

Data from ChEMBL 36 via Core Engine