Compound Detail

CHEMBL3785712

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CC[N+](C)(CC)CC(=O)N1N=C(C)CC1c1ccccc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3785712
Phase	Preclinical
Structure Type	MOL
InChI Key	BEYLERFLLLMFBO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.4

MW (Da)

2.83

ALogP

HBA

HBD

41.9

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.48	5.43	3320.0	2
Telomerase reverse transcriptase CHEMBL2916	IC50	5.46	5.46	3440.0	1
HepG2 CHEMBL395	IC50	5.43	5.43	3670.0	1
Bcap37 CHEMBL613842	IC50	5.29	5.29	5150.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	3320.0	nM	5.48	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	26900656
Telomerase reverse transcriptase	IC50	=	3440.0	nM	5.46	Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA a...	26900656
HepG2	IC50	=	3670.0	nM	5.43	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	26900656
NON-PROTEIN TARGET	IC50	=	4170.0	nM	5.38	Cytotoxicity against human PC3 cells after 48 hrs by MTT assay	26900656
Bcap37	IC50	=	5150.0	nM	5.29	Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay	26900656

PubMed	DOI	Target Context	# Activities
26900656	10.1016/j.ejmech.2016.02.009	NON-PROTEIN TARGET	2
26900656	10.1016/j.ejmech.2016.02.009	Telomerase reverse transcriptase	1
26900656	10.1016/j.ejmech.2016.02.009	HepG2	1
26900656	10.1016/j.ejmech.2016.02.009	Bcap37	1

Data from ChEMBL 36 via Core Engine