Compound Detail

CHEMBL511326

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C[C@H]1[C@H](O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL511326
Phase	Preclinical
Structure Type	MOL
InChI Key	BJDCWCLMFKKGEE-KDTBHNEXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

284.4

MW (Da)

2.19

ALogP

HBA

HBD

57.1

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L02 CHEMBL4296457	IC50	6.66	6.66	220.0	1
SMMC-7721 CHEMBL613831	IC50	6.16	6.16	700.0	1
HCT-116 CHEMBL394	IC50	5.54	5.54	2850.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L02	IC50	=	220.0	nM	6.66	Cytotoxicity against human L02 cells assessed as cell viability after 24 hrs by ...	33636536
SMMC-7721	IC50	=	700.0	nM	6.16	Cytotoxicity against human SMMC-7721 cells assessed as cell viability after 24 h...	33636536
HCT-116	IC50	=	2850.0	nM	5.54	Antiproliferative activity against human HCT116 cells assessed as inhibition of ...	31494469

PubMed	DOI	Target Context	# Activities
31494469	10.1016/j.ejmech.2019.111665	HCT-116	2
31494469	10.1016/j.ejmech.2019.111665	WM 266-4	1
32435422	10.1021/acsmedchemlett.0c00131	DNA topoisomerase 1	1
33636536	10.1016/j.ejmech.2021.113295	SMMC-7721	1
33636536	10.1016/j.ejmech.2021.113295	L02	1

Data from ChEMBL 36 via Core Engine