Compound Detail

CHEMBL4435401

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COc1ccc(N2CCN(C(=S)N/N=C\c3ccc4ccccc4n3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4435401
Phase	Preclinical
Structure Type	MOL
InChI Key	BAOCBDUAHIGWCJ-KQWNVCNZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.5

MW (Da)

3.27

ALogP

HBA

HBD

53.0

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.52	7.52	30.0	1
U-251 CHEMBL615022	IC50	7.3	7.3	50.0	1
HCT-116 CHEMBL394	IC50	7.19	6.575	65.0	2
Hs 683 CHEMBL612596	IC50	6.55	6.55	280.0	1
NHDF CHEMBL614200	IC50	6.55	6.55	280.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	30.0	nM	7.52	Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTS ...	30921758
U-251	IC50	=	50.0	nM	7.3	Antiproliferative activity against human U251 cells incubated for 72 hrs by MTS ...	30921758
HCT-116	IC50	=	65.0	nM	7.19	Antiproliferative activity against human HCT116 cells deficient in p53 incubated...	30921758
Hs 683	IC50	=	280.0	nM	6.55	Antiproliferative activity against human Hs683 cells incubated for 72 hrs by MTS...	30921758
NHDF	IC50	=	280.0	nM	6.55	Antiproliferative activity against human NHDF cells incubated for 72 hrs by MTS ...	30921758
HCT-116	IC50	=	1100.0	nM	5.96	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	3
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