Compound Detail

CHEMBL4540209

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O=[N+]([O-])c1ccc(N2CCN(C(=S)NN=C(c3ccccn3)c3ccccn3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4540209
Phase	Preclinical
Structure Type	MOL
InChI Key	RUKWVQSIXYOLPJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.5

MW (Da)

2.83

ALogP

HBA

HBD

99.8

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.85	6.175	140.0	2
MCF7 CHEMBL387	IC50	6.8	6.8	160.0	1
U-251 CHEMBL615022	IC50	6.72	6.72	190.0	1
Hs 683 CHEMBL612596	IC50	6.25	6.25	560.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	140.0	nM	6.85	Antiproliferative activity against human HCT116 cells deficient in p53 incubated...	30921758
MCF7	IC50	=	160.0	nM	6.8	Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTS ...	30921758
U-251	IC50	=	190.0	nM	6.72	Antiproliferative activity against human U251 cells incubated for 72 hrs by MTS ...	30921758
Hs 683	IC50	=	560.0	nM	6.25	Antiproliferative activity against human Hs683 cells incubated for 72 hrs by MTS...	30921758
HCT-116	IC50	=	3200.0	nM	5.5	Antiproliferative activity against human HCT116 cells expressing wild type p53 i...	30921758

PubMed	DOI	Target Context	# Activities
30921758	10.1016/j.ejmech.2019.03.027	Unchecked	5
30921758	10.1016/j.ejmech.2019.03.027	HCT-116	2
30921758	10.1016/j.ejmech.2019.03.027	MCF7	1
30921758	10.1016/j.ejmech.2019.03.027	U-251	1
30921758	10.1016/j.ejmech.2019.03.027	Hs 683	1
30921758	10.1016/j.ejmech.2019.03.027	NHDF	1

Data from ChEMBL 36 via Core Engine