Compound Detail

CHEMBL5273351

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CO[C@H]1[C@H](O[C@@H]2C[C@@H]3C[C@H](OCCCC=O)[C@@]4(O)C[C@H](C[C@H](O)[C@@H]5C[C@H](C)[C@H](/C=C\C=C\[C@H](C)C[C@H](C2)O3)O5)OC4=O)O[C@@H](C)[C@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5273351
Phase	Preclinical
Structure Type	MOL
InChI Key	JAASHMVRKMSAAH-KLFCDQPXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

696.8

MW (Da)

1.90

ALogP

HBA

HBD

179.7

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C36H56O13
MW	696.83
Aromatic Rings	0
Heavy Atoms	49
NP-Likeness	2.48

Activity Summary

IC50 3 meas. best 7.27

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	7.27	7.27	54.0	1
Unchecked CHEMBL612545	IC50	7.21	7.21	61.0	1
N2a CHEMBL614062	IC50	7.08	7.08	84.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	54.0	nM	7.27	Antiproliferative activity against human HCT-116 cells assessed as reduction in ...	32942072
Unchecked	IC50	=	61.0	nM	7.21	Antiproliferative activity against human U87G cells assessed as reduction in cel...	32942072
N2a	IC50	=	84.0	nM	7.08	Antiproliferative activity against mouse Neuro2a cells assessed as reduction in ...	32942072

Literature References

PubMed	DOI	Target Context	# Activities
32942072	10.1016/j.ejmech.2020.112779	HCT-116	1
32942072	10.1016/j.ejmech.2020.112779	N2a	1
32942072	10.1016/j.ejmech.2020.112779	Unchecked	1

Data from ChEMBL 36 via Core Engine