Compound Detail

CHEMBL3786261

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CC(=O)Oc1ccccc1C1CC(C)=NN1C(=O)CCl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3786261
Phase	Preclinical
Structure Type	MOL
InChI Key	BBFPBRMSPJFOCR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.7

MW (Da)

2.50

ALogP

HBA

HBD

59.0

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Telomerase reverse transcriptase CHEMBL2916	IC50	5.9	5.9	1270.0	1
HepG2 CHEMBL395	IC50	5.6	5.6	2520.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.52	5.485	3010.0	2
Bcap37 CHEMBL613842	IC50	5.17	5.17	6810.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Telomerase reverse transcriptase	IC50	=	1270.0	nM	5.9	Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA a...	26900656
HepG2	IC50	=	2520.0	nM	5.6	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	26900656
NON-PROTEIN TARGET	IC50	=	3010.0	nM	5.52	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	26900656
NON-PROTEIN TARGET	IC50	=	3580.0	nM	5.45	Cytotoxicity against human PC3 cells after 48 hrs by MTT assay	26900656
Bcap37	IC50	=	6810.0	nM	5.17	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	ADMET	2
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