Compound Detail

CHEMBL2170507

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C[C@]12OO[C@](C)(OO1)C2C12CC3CC(CC(C3)C1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2170507
Phase	Preclinical
Structure Type	MOL
InChI Key	XDSSIDDABXBCPI-LIAQAWTCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

266.3

MW (Da)

3.18

ALogP

HBA

HBD

36.9

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Schistosoma mansoni CHEMBL612893	IC50	7.0	6.76	100.0	2
HeLa CHEMBL399	IC50	6.4	6.4	400.0	1
MRC5 CHEMBL614181	IC50	5.92	5.92	1200.0	1
L6 CHEMBL614793	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Schistosoma mansoni	IC50	=	100.0	nM	7.0	Antischistosomal activity against Schistosoma mansoni NTS incubated for 72 hrs	23013253
Schistosoma mansoni	IC50	=	300.0	nM	6.52	Antischistosomal activity against adult Schistosoma mansoni schistosomes incubat...	23013253
HeLa	IC50	=	400.0	nM	6.4	Cytotoxicity against human HeLa cells incubated for 48 hrs by resazurin dye redu...	23013253
MRC5	IC50	=	1200.0	nM	5.92	Cytotoxicity against human MRC5 cells incubated for 48 hrs by resazurin dye redu...	23013253
L6	IC50	=	1700.0	nM	5.77	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