Compound Detail

CHEMBL4584891

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COc1ccc(N2CCN(C(=S)N/N=C\c3ccccn3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4584891
Phase	Preclinical
Structure Type	MOL
InChI Key	HEEVVOIUUKNHCI-ZHZULCJRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.5

MW (Da)

2.12

ALogP

HBA

HBD

53.0

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-251 CHEMBL615022	IC50	6.72	6.72	190.0	1
HCT-116 CHEMBL394	IC50	6.64	5.965	230.0	2
MCF7 CHEMBL387	IC50	6.27	6.27	540.0	1
Hs 683 CHEMBL612596	IC50	5.16	5.16	6950.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-251	IC50	=	190.0	nM	6.72	Antiproliferative activity against human U251 cells incubated for 72 hrs by MTS ...	30921758
HCT-116	IC50	=	230.0	nM	6.64	Antiproliferative activity against human HCT116 cells deficient in p53 incubated...	30921758
MCF7	IC50	=	540.0	nM	6.27	Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTS ...	30921758
HCT-116	IC50	=	5130.0	nM	5.29	Antiproliferative activity against human HCT116 cells expressing wild type p53 i...	30921758
Hs 683	IC50	=	6950.0	nM	5.16	Antiproliferative activity against human Hs683 cells incubated for 72 hrs by MTS...	30921758

PubMed	DOI	Target Context	# Activities
30921758	10.1016/j.ejmech.2019.03.027	HCT-116	14
30921758	10.1016/j.ejmech.2019.03.027	MCF7	11
30921758	10.1016/j.ejmech.2019.03.027	U-251	8
30921758	10.1016/j.ejmech.2019.03.027	Unchecked	5
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