Compound Detail

CHEMBL4239508

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CCN[C@H]1CO[C@@H](O[C@H]2[C@H](OCOC[C@@]34C#CCCC#C[C@@H]5N(C(=O)OCCS(=O)(=O)c6ccccc6)c6ccccc6[C@]36O[C@@]56CCC4)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4239508
Phase	Preclinical
Structure Type	MOL
InChI Key	JYUPPKHXRREPKK-ALMHQVOJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1492.5

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C67H86IN3O23S2
MW	1492.46

Activity Summary

IC50 2 meas. best 10.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
UCLA P-3 CHEMBL612797	IC50	10.0	10.0	0.1	1
MOLT-4 CHEMBL614177	IC50	6.8	6.8	160.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
UCLA P-3	IC50	=	0.1	nM	10.0	Antiproliferative activity against human UCLA-P3 cells	29605809
MOLT-4	IC50	=	160.0	nM	6.8	Antiproliferative activity against human MOLT4 cells	29605809

Literature References

PubMed	DOI	Target Context	# Activities
29605809	10.1016/j.ejmech.2018.03.057	UCLA P-3	1
29605809	10.1016/j.ejmech.2018.03.057	MOLT-4	1

Data from ChEMBL 36 via Core Engine