Compound Detail

CHEMBL3115519

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CCCCSCC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3115519
Phase	Preclinical
Structure Type	MOL
InChI Key	YIAVRBDPGNBYSB-OAQYLSRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.5

MW (Da)

5.00

ALogP

HBA

HBD

62.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.18	5.18	6640.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.14	5.14	7300.0	1
Bcap37 CHEMBL613842	IC50	5.01	5.01	9700.0	1
MGC-803 CHEMBL3706566	IC50	4.89	4.89	12850.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	6640.0	nM	5.18	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	24119869
NON-PROTEIN TARGET	IC50	=	7300.0	nM	5.14	Cytotoxicity against human SGC7901 cells after 48 hrs by MTT assay	24119869
Bcap37	IC50	=	9700.0	nM	5.01	Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay	24119869
MGC-803	IC50	=	12850.0	nM	4.89	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	24119869

PubMed	DOI	Target Context	# Activities
24119869	10.1016/j.ejmech.2013.06.014	HepG2	1
24119869	10.1016/j.ejmech.2013.06.014	Bcap37	1
24119869	10.1016/j.ejmech.2013.06.014	MGC-803	1
24119869	10.1016/j.ejmech.2013.06.014	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine