Compound Detail

CHEMBL3786403

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O=c1oc2ccccc2cc1C1=NN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3786403
Phase	Preclinical
Structure Type	MOL
InChI Key	MASJAVNFENNVOC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.5

MW (Da)

4.24

ALogP

HBA

HBD

123.1

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Telomerase reverse transcriptase CHEMBL2916	IC50	4.5	4.5	31270.0	1
Bcap37 CHEMBL613842	IC50	4.43	4.43	36990.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.38	4.355	41210.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Telomerase reverse transcriptase	IC50	=	31270.0	nM	4.5	Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA a...	26900656
Bcap37	IC50	=	36990.0	nM	4.43	Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay	26900656
NON-PROTEIN TARGET	IC50	=	41210.0	nM	4.38	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	26900656
NON-PROTEIN TARGET	IC50	=	46570.0	nM	4.33	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	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