Compound Detail

CHEMBL3785686

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CC1=NN(C(=O)CCl)C(c2cc(Br)cc(Br)c2O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3785686
Phase	Preclinical
Structure Type	MOL
InChI Key	UTRYZXBOQMHHOC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.5

MW (Da)

3.81

ALogP

HBA

HBD

52.9

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.47	5.47	3350.0	1
Telomerase reverse transcriptase CHEMBL2916	IC50	5.43	5.43	3680.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.31	5.275	4910.0	2
Bcap37 CHEMBL613842	IC50	4.29	4.29	51100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	3350.0	nM	5.47	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	26900656
Telomerase reverse transcriptase	IC50	=	3680.0	nM	5.43	Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA a...	26900656
NON-PROTEIN TARGET	IC50	=	4910.0	nM	5.31	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	26900656
NON-PROTEIN TARGET	IC50	=	5820.0	nM	5.24	Cytotoxicity against human PC3 cells after 48 hrs by MTT assay	26900656
Bcap37	IC50	=	51100.0	nM	4.29	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