Compound Detail

CHEMBL2170339

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COc1ccc([C@]23OO[C@@]4(C)OC(C)(CCC42)O3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2170339
Phase	Preclinical
Structure Type	MOL
InChI Key	VNTULQODMIUSTM-CVSAEHQPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

278.3

MW (Da)

2.70

ALogP

HBA

HBD

46.1

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.22	5.22	6000.0	1
Schistosoma mansoni CHEMBL612893	IC50	4.93	4.885	11700.0	2
MRC5 CHEMBL614181	IC50	4.91	4.91	12400.0	1
L6 CHEMBL614793	IC50	4.23	4.23	58300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	6000.0	nM	5.22	Cytotoxicity against human HeLa cells incubated for 48 hrs by resazurin dye redu...	23013253
Schistosoma mansoni	IC50	=	11700.0	nM	4.93	Antischistosomal activity against adult Schistosoma mansoni schistosomes incubat...	23013253
MRC5	IC50	=	12400.0	nM	4.91	Cytotoxicity against human MRC5 cells incubated for 48 hrs by resazurin dye redu...	23013253
Schistosoma mansoni	IC50	=	14400.0	nM	4.84	Antischistosomal activity against Schistosoma mansoni NTS incubated for 72 hrs	23013253
L6	IC50	=	58300.0	nM	4.23	Cytotoxicity against rat L6 cells incubated for 690 hrs by Alamar blue assay	23013253

PubMed	DOI	Target Context	# Activities
23013253	10.1021/jm3009184	Schistosoma mansoni	6
23013253	10.1021/jm3009184	MRC5	2
23013253	10.1021/jm3009184	HeLa	1
23013253	10.1021/jm3009184	Unchecked	1
23013253	10.1021/jm3009184	L6	1

Data from ChEMBL 36 via Core Engine