Compound Detail

CHEMBL493606

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CCN(CC)c1ccc(/C=N/NC(N)=S)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL493606
Phase	Preclinical
Structure Type	MOL
InChI Key	ZUOLKXPUIOKBRZ-RIYZIHGNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

266.4

MW (Da)

1.41

ALogP

HBA

HBD

73.9

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
WI-38 CHEMBL614391	IC50	6.7	6.7	200.0	1
MCF7 CHEMBL387	IC50	6.4	6.4	400.0	1
HEp-2 CHEMBL614735	IC50	6.05	6.05	900.0	1
HeLa CHEMBL399	IC50	5.7	5.7	2000.0	1
SW-620 CHEMBL612262	IC50	5.52	5.52	3000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
WI-38	IC50	=	200.0	nM	6.7	Antiproliferative activity against human WI38 cells after 72 hrs by MTT test	18358728
MCF7	IC50	=	400.0	nM	6.4	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT test	18358728
HEp-2	IC50	=	900.0	nM	6.05	Antiproliferative activity against human Hep2 cells after 72 hrs by MTT test	18358728
HeLa	IC50	=	2000.0	nM	5.7	Antiproliferative activity against human HeLa cells after 72 hrs by MTT test	18358728
SW-620	IC50	=	3000.0	nM	5.52	Antiproliferative activity against human SW620 cells after 72 hrs by MTT test	18358728

PubMed	DOI	Target Context	# Activities
18358728	10.1016/j.bmc.2008.03.006	HEp-2	1
18358728	10.1016/j.bmc.2008.03.006	HeLa	1
18358728	10.1016/j.bmc.2008.03.006	MIA PaCa-2	1
18358728	10.1016/j.bmc.2008.03.006	SW-620	1
18358728	10.1016/j.bmc.2008.03.006	MCF7	1
18358728	10.1016/j.bmc.2008.03.006	WI-38	1

Data from ChEMBL 36 via Core Engine