Compound Detail

CHEMBL527021

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CC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@H](O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL527021
Phase	Preclinical
Structure Type	MOL
InChI Key	QRSNTERZEKNKIZ-NHGCSETBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.7

MW (Da)

6.93

ALogP

HBA

HBD

46.5

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 4.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	4.91	4.6567	12400.0	3
ADMET CHEMBL612558	IC50	4.63	4.48	23600.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	12400.0	nM	4.91	Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth aft...	21797280
ADMET	IC50	=	23600.0	nM	4.63	Cytotoxicity against human ARPE19 cells assessed as inhibition of cell growth af...	21797280
HT-29	IC50	=	29400.0	nM	4.53	Cytotoxicity against human HT-29 cells after 48 hrs by Alamar Blue assay	19473028
HT-29	IC50	=	29400.0	nM	4.53	Cytotoxicity against human HT-29 cells assessed as cell viability after 48 hrs b...	21797280
ADMET	IC50	=	46500.0	nM	4.33	Cytotoxicity against human ARPE19 cells assessed as cell viability after 48 hrs ...	21797280

PubMed	DOI	Target Context	# Activities
21797280	10.1021/jm200803d	HT-29	3
21797280	10.1021/jm200803d	ADMET	2
19473028	10.1021/jm9003973	HT-29	1

Data from ChEMBL 36 via Core Engine