Compound Detail

CHEMBL4448387

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N#Cc1ccc(N2CCN(C(=S)N/N=C\c3ccc4ccccc4n3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4448387
Phase	Preclinical
Structure Type	MOL
InChI Key	WYKNGAGSGDSOJY-JLPGSUDCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.5

MW (Da)

3.14

ALogP

HBA

HBD

67.5

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-251 CHEMBL615022	IC50	6.75	6.75	180.0	1
MCF7 CHEMBL387	IC50	6.64	6.64	230.0	1
HCT-116 CHEMBL394	IC50	6.37	6.31	430.0	2
Hs 683 CHEMBL612596	IC50	5.2	5.2	6330.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-251	IC50	=	180.0	nM	6.75	Antiproliferative activity against human U251 cells incubated for 72 hrs by MTS ...	30921758
MCF7	IC50	=	230.0	nM	6.64	Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTS ...	30921758
HCT-116	IC50	=	430.0	nM	6.37	Antiproliferative activity against human HCT116 cells deficient in p53 incubated...	30921758
HCT-116	IC50	=	560.0	nM	6.25	Antiproliferative activity against human HCT116 cells expressing wild type p53 i...	30921758
Hs 683	IC50	=	6330.0	nM	5.2	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	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