Compound Detail

CHEMBL3786821

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CCNCC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3786821
Phase	Preclinical
Structure Type	MOL
InChI Key	CAVZUUOEKYFUDX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.4

MW (Da)

3.08

ALogP

HBA

HBD

74.9

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.25	4.915	5580.0	2
Bcap37 CHEMBL613842	IC50	5.19	5.19	6490.0	1
Telomerase reverse transcriptase CHEMBL2916	IC50	5.17	5.17	6680.0	1
HepG2 CHEMBL395	IC50	4.51	4.51	30590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	5580.0	nM	5.25	Cytotoxicity against human PC3 cells after 48 hrs by MTT assay	26900656
Bcap37	IC50	=	6490.0	nM	5.19	Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay	26900656
Telomerase reverse transcriptase	IC50	=	6680.0	nM	5.17	Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA a...	26900656
NON-PROTEIN TARGET	IC50	=	26550.0	nM	4.58	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	26900656
HepG2	IC50	=	30590.0	nM	4.51	Cytotoxicity against human HepG2 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