Compound Detail

CHEMBL4551537

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CCN(CC)c1ccnc(CN[C@@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4551537
Phase	Preclinical
Structure Type	MOL
InChI Key	AFLADMSRYYYDHI-UMSFTDKQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

573.7

MW (Da)

5.84

ALogP

HBA

HBD

72.3

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.15	6.15	710.0	1
NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462	IC50	5.89	5.89	1300.0	1
MT2 CHEMBL614184	IC50	5.36	5.36	4360.0	1
K562 CHEMBL385	IC50	5.2	5.2	6270.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	710.0	nM	6.15	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability me...	30885568
NAD-dependent protein deacetylase sirtuin-2	IC50	=	1300.0	nM	5.89	Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substra...	30885568
MT2	IC50	=	4360.0	nM	5.36	Cytotoxicity against human MT2 cells assessed as reduction in cell viability mea...	30885568
K562	IC50	=	6270.0	nM	5.2	Cytotoxicity against human K562 cells assessed as reduction in cell viability me...	30885568

PubMed	DOI	Target Context	# Activities
30885568	10.1016/j.bmc.2019.03.003	NAD-dependent protein deacetylase sirtuin-2	1
30885568	10.1016/j.bmc.2019.03.003	MCF7	1
30885568	10.1016/j.bmc.2019.03.003	K562	1
30885568	10.1016/j.bmc.2019.03.003	MT2	1

Data from ChEMBL 36 via Core Engine