Compound Detail

CHEMBL1412710

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CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1412710
Phase	Preclinical
Structure Type	MOL
InChI Key	SOVNCTNQAWWYAQ-OQLLNIDSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.4

MW (Da)

5.61

ALogP

HBA

HBD

52.6

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 5.72

Ki 2 meas. best 4.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.72	5.72	1900.0	1
Beta-secretase 1 CHEMBL4822	IC50	4.69	4.69	20400.0	1
Beta-secretase 1 CHEMBL4822	Ki	4.21	4.21	61600.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	1900.0	nM	5.72	Antiinflammatory activity in human neutrophil assessed as inhibition of FMLP/CB-...	24798144
Beta-secretase 1	IC50	=	20400.0	nM	4.69	Inhibition of recombinant human BACE1 using Rh-EVNLDAEFK as substrate after 60 m...	22222157
Beta-secretase 1	Ki	=	61600.0	nM	4.21	Inhibition of recombinant human BACE1 assessed as dissociation constant of enzym...	22222157
Beta-secretase 1	Ki	=	61900.0	nM	4.21	Inhibition of recombinant human BACE1 assessed as dissociation constant of enzym...	22222157

PubMed	DOI	Target Context	# Activities
22222157	10.1016/j.bmc.2011.12.002	Beta-secretase 1	4
29730190	10.1016/j.ejmech.2018.04.051	Melan-a	3
24798144	10.1021/np500088u	NON-PROTEIN TARGET	2

Data from ChEMBL 36 via Core Engine