Compound Detail

CHEMBL325864

SCOPARONE

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COc1cc2ccc(=O)oc2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL325864
Name	SCOPARONE
Phase	Preclinical
Structure Type	MOL
InChI Key	GUAFOGOEJLSQBT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

206.2

MW (Da)

1.81

ALogP

HBA

HBD

48.7

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 7 meas. best 7.62

EC50 2 meas. best 5.28

Ki 1 meas. best 5.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase ColH CHEMBL4630869	IC50	7.62	7.62	24.0	1
Leishmania infantum CHEMBL612848	EC50	5.28	5.28	5200.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	5.02	5.02	9540.0	1
Unchecked CHEMBL612545	IC50	4.94	4.94	11400.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	4.6	4.6	25140.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.38	4.3367	41400.0	3
NON-PROTEIN TARGET CHEMBL3879801	EC50	4.1	4.1	80000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Collagenase ColH	IC50	=	24.0	nM	7.62	Inhibition of Clostridium histolyticum CoLH using M MOCAcPro-Leu-Gly-Leu-A2pr-(D...	36154055
Leishmania infantum	EC50	=	5200.0	nM	5.28	Antileishmanial activity Leishmania infantum promastigotes assessed as reduction...	37421889
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	9540.0	nM	5.02	Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human M...	33218896
Unchecked	IC50	=	11400.0	nM	4.94	Inhibition of serum-opsonized zymosan-induced oxidative burst in whole blood (un...	26711890
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	25140.0	nM	4.6	Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human M...	33218896
NON-PROTEIN TARGET	IC50	=	41400.0	nM	4.38	Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP/cy...	18817445
NON-PROTEIN TARGET	IC50	=	42860.0	nM	4.37	Antiinflammatory activity in human neutrophils assessed as inhibition of formyl-...	18211005
NON-PROTEIN TARGET	IC50	=	54400.0	nM	4.26	Cytotoxicity against human PC3 cells after 3 days by MTT assay	26711890
NON-PROTEIN TARGET	EC50	=	80000.0	nM	4.1	Antiasthamic activity in Wistar rat tracheal ring assessed as reversal of carbac...	24681028

PubMed	DOI	Target Context	# Activities
22925447	10.1016/j.bmc.2012.07.043	U-937	4
19128011	10.1021/np800689b	NON-PROTEIN TARGET	2
33218896	10.1016/j.bmc.2020.115851	Induced myeloid leukemia cell differentiation protein Mcl-1	2
26711890	10.1016/j.bmcl.2015.12.028	NON-PROTEIN TARGET	2
24681028	10.1016/j.ejmech.2014.03.029	NON-PROTEIN TARGET	2
22222157	10.1016/j.bmc.2011.12.002	Beta-secretase 1	2
19203247	10.1021/np8006364	NON-PROTEIN TARGET	2
18817445	10.1021/np8004503	NON-PROTEIN TARGET	2
18211005	10.1021/np070594k	NON-PROTEIN TARGET	2
18471021	10.1021/np800097t	Mycobacterium tuberculosis	1
3379414	10.1021/np50056a018	Agrobacterium tumefaciens	1
11563931	10.1021/jm0101390	Aldehyde dehydrogenase, mitochondrial	1
20413315	10.1016/j.bmc.2010.03.040	A549	1
20413315	10.1016/j.bmc.2010.03.040	DLD-1	1
20413315	10.1016/j.bmc.2010.03.040	NON-PROTEIN TARGET	1
3379414	10.1021/np50056a018	NON-PROTEIN TARGET	1
22925447	10.1016/j.bmc.2012.07.043	No relevant target	1
3379414	10.1021/np50056a018	Artemia	1
17822293	10.1021/np070186g	Neutrophil	1
37421889	10.1016/j.ejmech.2023.115609	Leishmania infantum	1

Data from ChEMBL 36 via Core Engine