Compound Detail

CHEMBL4161496

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CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4161496
Phase	Preclinical
Structure Type	MOL
InChI Key	FLYXXRLGMKRNBC-YXDKPKCJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.5

MW (Da)

-0.80

ALogP

HBA

HBD

151.7

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.41

IC50 1 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MOLT-4 CHEMBL614177	EC50	6.41	6.41	390.0	1
HL-60 CHEMBL383	EC50	6.39	6.39	410.0	1
Puromycin-sensitive aminopeptidase CHEMBL2264	IC50	5.3	5.3	5000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MOLT-4	EC50	=	390.0	nM	6.41	Antiproliferative activity against human MOLT4 cells after 72 hrs by MTT assay	28803047
HL-60	EC50	=	410.0	nM	6.39	Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay	28803047
Puromycin-sensitive aminopeptidase	IC50	=	5000.0	nM	5.3	Inhibition of recombinant human N-terminal His6-MBP-tagged PSA expressed in Esch...	28803047

PubMed	DOI	Target Context	# Activities
28803047	10.1016/j.ejmech.2017.07.048	Aminopeptidase N	2
28803047	10.1016/j.ejmech.2017.07.048	Puromycin-sensitive aminopeptidase	1
28803047	10.1016/j.ejmech.2017.07.048	HeLa	1
28803047	10.1016/j.ejmech.2017.07.048	Vero	1
28803047	10.1016/j.ejmech.2017.07.048	HL-60	1
28803047	10.1016/j.ejmech.2017.07.048	MOLT-4	1

Data from ChEMBL 36 via Core Engine