Compound Detail

CHEMBL3787509

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3787509
Phase	Preclinical
Structure Type	MOL
InChI Key	QUJYHRIZUONGII-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.4

MW (Da)

2.69

ALogP

HBA

HBD

74.9

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.64	5.265	2300.0	2
Telomerase reverse transcriptase CHEMBL2916	IC50	5.5	5.5	3150.0	1
Bcap37 CHEMBL613842	IC50	5.38	5.38	4220.0	1
HepG2 CHEMBL395	IC50	4.62	4.62	24010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	2300.0	nM	5.64	Cytotoxicity against human PC3 cells after 48 hrs by MTT assay	26900656
Telomerase reverse transcriptase	IC50	=	3150.0	nM	5.5	Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA a...	26900656
Bcap37	IC50	=	4220.0	nM	5.38	Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay	26900656
NON-PROTEIN TARGET	IC50	=	12770.0	nM	4.89	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	26900656
HepG2	IC50	=	24010.0	nM	4.62	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