Compound Detail

CHEMBL4455620

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S=C(NN=C(c1ccccn1)c1ccccn1)N1CCSCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4455620
Phase	Preclinical
Structure Type	MOL
InChI Key	WMNWUHRWOODFCN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.5

MW (Da)

2.15

ALogP

HBA

HBD

53.4

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.75	6.415	180.0	2
MCF7 CHEMBL387	IC50	6.72	6.72	190.0	1
U-251 CHEMBL615022	IC50	6.7	6.7	200.0	1
Hs 683 CHEMBL612596	IC50	6.35	6.35	450.0	1
NHDF CHEMBL614200	IC50	4.99	4.99	10300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	180.0	nM	6.75	Antiproliferative activity against human HCT116 cells deficient in p53 incubated...	30921758
MCF7	IC50	=	190.0	nM	6.72	Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTS ...	30921758
U-251	IC50	=	200.0	nM	6.7	Antiproliferative activity against human U251 cells incubated for 72 hrs by MTS ...	30921758
Hs 683	IC50	=	450.0	nM	6.35	Antiproliferative activity against human Hs683 cells incubated for 72 hrs by MTS...	30921758
HCT-116	IC50	=	840.0	nM	6.08	Antiproliferative activity against human HCT116 cells expressing wild type p53 i...	30921758
NHDF	IC50	=	10300.0	nM	4.99	Antiproliferative activity against human NHDF 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