Compound Detail

CHEMBL5568255

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5568255
Phase	Preclinical
Structure Type	MOL
InChI Key	YQEMAEKYNNOCBY-MZKDJQPTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

885.0

MW (Da)

0.21

ALogP

HBA

HBD

255.9

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C45H72O17
MW	885.05
Aromatic Rings	0
Heavy Atoms	62
NP-Likeness	2.41

Activity Summary

IC50 3 meas. best 5.57

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SW480 CHEMBL612544	IC50	5.57	5.57	2671.0	1
RKO CHEMBL614879	IC50	5.51	5.51	3118.0	1
HCT-116 CHEMBL394	IC50	5.26	5.26	5473.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SW480	IC50	=	2671.0	nM	5.57	Cytotoxicity against human SW480 cells assessed as inhibition of cell proliferat...	38142509
RKO	IC50	=	3118.0	nM	5.51	Cytotoxicity against human RKO cells assessed as inhibition of cell proliferatio...	38142509
HCT-116	IC50	=	5473.0	nM	5.26	Cytotoxicity against human HCT-116 cells assessed as inhibition of cell prolifer...	38142509

Literature References

PubMed	DOI	Target Context	# Activities
38142509	10.1016/j.ejmech.2023.116040	HCT-116	1
38142509	10.1016/j.ejmech.2023.116040	RKO	1
38142509	10.1016/j.ejmech.2023.116040	SW480	1

Data from ChEMBL 36 via Core Engine