Compound Detail

CHEMBL3919996

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CCn1ccc2cc(/C=C3\CCc4ccc(F)cc4C3=O)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3919996
Phase	Preclinical
Structure Type	MOL
InChI Key	OGSSWWCGBSQXTJ-SFQUDFHCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

319.4

MW (Da)

5.01

ALogP

HBA

HBD

22.0

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.96	6.96	110.0	1
HPAC CHEMBL612595	EC50	6.51	6.51	310.0	1
PC-3 CHEMBL390	EC50	6.35	6.35	450.0	1
Panc02 CHEMBL4483283	EC50	6.23	6.23	590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	110.0	nM	6.96	Cytotoxicity against human A549 cells harboring KRAS mutant assessed as increase...	27810244
HPAC	EC50	=	310.0	nM	6.51	Induction of apoptosis in human HPAC CRL2119 cells after 72 hrs by crystal viole...	27810244
PC-3	EC50	=	450.0	nM	6.35	Induction of apoptosis in human PC3 cells after 72 hrs by crystal violet stainin...	27810244
Panc02	EC50	=	590.0	nM	6.23	Induction of apoptosis in mouse Panc02 cells after 72 hrs by crystal violet stai...	27810244

PubMed	DOI	Target Context	# Activities
27810244	10.1016/j.bmcl.2016.10.063	A549	3
27810244	10.1016/j.bmcl.2016.10.063	NON-PROTEIN TARGET	3
27810244	10.1016/j.bmcl.2016.10.063	PC-3	2
27810244	10.1016/j.bmcl.2016.10.063	HPAC	2
27810244	10.1016/j.bmcl.2016.10.063	Panc02	2

Data from ChEMBL 36 via Core Engine