Compound Detail

CHEMBL238756

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CC1=CCC[C@H]2[C@](C)(Cc3cc(O)cc(Sc4ccccc4C(=O)O)c3O)[C@@H](C)CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL238756
Phase	Preclinical
Structure Type	MOL
InChI Key	PXYOTUPOITWOPU-JWNPUDRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

466.6

MW (Da)

7.29

ALogP

HBA

HBD

77.8

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.6

EC50 2 meas. best 6.68

Ki 1 meas. best 10.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	Ki	10.23	10.23	0.1	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.68	6.075	210.0	2
Neutrophil CHEMBL613710	IC50	5.6	5.6	2500.0	1
HaCaT CHEMBL614392	IC50	5.58	5.53	2600.0	2
Acetylcholinesterase CHEMBL4078	IC50	4.82	4.82	15110.0	1
Cholinesterase CHEMBL5763	IC50	4.82	4.82	15140.0	1
Radical scavenging activity CHEMBL613712	IC50	4.47	4.47	34000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	Ki	=	0.0585	nM	10.23	Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su...	27376495
NON-PROTEIN TARGET	EC50	=	210.0	nM	6.68	Neuroprotective activity against oligomycine/rotenone-induced oxidative stress-m...	27376495
Neutrophil	IC50	=	2500.0	nM	5.6	Inhibition of TPA-induced ROS production in human neutrophils by chemiluminescen...	15387642
HaCaT	IC50	=	2600.0	nM	5.58	Inhibition of PGE2 production in human HaCaT cells after 24 hrs by RIA	15387642
HaCaT	IC50	=	3300.0	nM	5.48	Inhibition of TNFalpha production in UVB irradiated human HaCaT cells administer...	17317175
NON-PROTEIN TARGET	EC50	=	3350.0	nM	5.47	Neuroprotective activity against okadaic acid-induced tau phosphorylation-mediat...	27376495
Acetylcholinesterase	IC50	=	15110.0	nM	4.82	Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su...	27376495
Cholinesterase	IC50	=	15140.0	nM	4.82	Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate in...	27376495
Radical scavenging activity	IC50	=	34000.0	nM	4.47	Antioxidant activity assessed as DPPH free radical scavenging activity after 30 ...	15387642

PubMed	DOI	Target Context	# Activities
27376495	10.1016/j.ejmech.2016.06.036	Acetylcholinesterase	17
17317175	10.1016/j.bmcl.2007.02.007	HaCaT	6
27376495	10.1016/j.ejmech.2016.06.036	NON-PROTEIN TARGET	6
15387642	10.1021/np049873n	HaCaT	4
15387642	10.1021/np049873n	Neutrophil	2
27376495	10.1016/j.ejmech.2016.06.036	Cholinesterase	2
17317175	10.1016/j.bmcl.2007.02.007	NON-PROTEIN TARGET	1
15387642	10.1021/np049873n	Radical scavenging activity	1
27376495	10.1016/j.ejmech.2016.06.036	HepG2	1

Data from ChEMBL 36 via Core Engine