Compound Detail

CHEMBL4474864

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NC(=S)N/N=C\c1ncccc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4474864
Phase	Preclinical
Structure Type	MOL
InChI Key	XMYKNCNAZKMVQN-WCIBSUBMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

195.2

MW (Da)

-0.17

ALogP

HBA

HBD

89.3

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	5.95	5.91	1120.0	2
U-251 CHEMBL615022	IC50	5.83	5.83	1480.0	1
Hs 683 CHEMBL612596	IC50	5.75	5.75	1760.0	1
MCF7 CHEMBL387	IC50	5.63	5.63	2330.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	1120.0	nM	5.95	Antiproliferative activity against human HCT116 cells expressing wild type p53 i...	30921758
HCT-116	IC50	=	1340.0	nM	5.87	Antiproliferative activity against human HCT116 cells deficient in p53 incubated...	30921758
U-251	IC50	=	1480.0	nM	5.83	Antiproliferative activity against human U251 cells incubated for 72 hrs by MTS ...	30921758
Hs 683	IC50	=	1760.0	nM	5.75	Antiproliferative activity against human Hs683 cells incubated for 72 hrs by MTS...	30921758
MCF7	IC50	=	2330.0	nM	5.63	Antiproliferative activity against human MCF7 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