Compound Detail

CHEMBL3786231

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCCCN(CCCC)CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3786231
Phase	Preclinical
Structure Type	MOL
InChI Key	BGFPTEGKEJFHLP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.6

MW (Da)

5.37

ALogP

HBA

HBD

66.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Telomerase reverse transcriptase CHEMBL2916	IC50	6.01	6.01	980.0	1
HepG2 CHEMBL395	IC50	5.61	5.61	2450.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.53	5.42	2960.0	2
Bcap37 CHEMBL613842	IC50	5.47	5.47	3370.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Telomerase reverse transcriptase	IC50	=	980.0	nM	6.01	Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA a...	26900656
HepG2	IC50	=	2450.0	nM	5.61	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	26900656
NON-PROTEIN TARGET	IC50	=	2960.0	nM	5.53	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	26900656
Bcap37	IC50	=	3370.0	nM	5.47	Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay	26900656
NON-PROTEIN TARGET	IC50	=	4870.0	nM	5.31	Cytotoxicity against human PC3 cells after 48 hrs by MTT assay	26900656

PubMed	DOI	Target Context	# Activities
26900656	10.1016/j.ejmech.2016.02.009	NON-PROTEIN TARGET	5
26900656	10.1016/j.ejmech.2016.02.009	Mus musculus	3
26900656	10.1016/j.ejmech.2016.02.009	HepG2	3
26900656	10.1016/j.ejmech.2016.02.009	CCRF S-180	2
26900656	10.1016/j.ejmech.2016.02.009	ADMET	2
26900656	10.1016/j.ejmech.2016.02.009	Telomerase reverse transcriptase	1
26900656	10.1016/j.ejmech.2016.02.009	Bcap37	1

Data from ChEMBL 36 via Core Engine