Compound Detail

CHEMBL4483313

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O=C(CCNCc1cc(Cl)c2cccnc2c1O)Nc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4483313
Phase	Preclinical
Structure Type	MOL
InChI Key	QNRGVIJIAIVIHJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.8

MW (Da)

3.71

ALogP

HBA

HBD

74.2

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KG-1 CHEMBL612264	IC50	5.96	5.96	1100.0	1
HL-60 CHEMBL383	IC50	5.89	5.89	1300.0	1
K562 CHEMBL385	IC50	5.77	5.77	1700.0	1
PC-3 CHEMBL390	IC50	5.72	5.72	1900.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.48	5.48	3300.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	5.46	5.46	3500.0	1
A549 CHEMBL392	IC50	5.01	5.01	9700.0	1
MCF7 CHEMBL387	IC50	4.89	4.89	13000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KG-1	IC50	=	1100.0	nM	5.96	Antiproliferative activity against human KG1 cells assessed as reduction in cell...	31415980
HL-60	IC50	=	1300.0	nM	5.89	Antiproliferative activity against human HL60 cells assessed as reduction in cel...	31415980
K562	IC50	=	1700.0	nM	5.77	Antiproliferative activity against human K562 cells assessed as reduction in cel...	31415980
PC-3	IC50	=	1900.0	nM	5.72	Antiproliferative activity against human PC3 cells assessed as reduction in cell...	31415980
72 kDa type IV collagenase	IC50	=	3300.0	nM	5.48	Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated...	31415980
Matrix metalloproteinase-9	IC50	=	3500.0	nM	5.46	Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated...	31415980
A549	IC50	=	9700.0	nM	5.01	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31415980
MCF7	IC50	=	13000.0	nM	4.89	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	31415980

PubMed	DOI	Target Context	# Activities
31415980	10.1016/j.ejmech.2019.111563	72 kDa type IV collagenase	2
31415980	10.1016/j.ejmech.2019.111563	Matrix metalloproteinase-9	2
31415980	10.1016/j.ejmech.2019.111563	HL-60	1
31415980	10.1016/j.ejmech.2019.111563	K562	1
31415980	10.1016/j.ejmech.2019.111563	KG-1	1
31415980	10.1016/j.ejmech.2019.111563	A549	1
31415980	10.1016/j.ejmech.2019.111563	PC-3	1
31415980	10.1016/j.ejmech.2019.111563	MCF7	1
31415980	10.1016/j.ejmech.2019.111563	HUVEC	1

Data from ChEMBL 36 via Core Engine