Compound Detail

CHEMBL3112619

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O=C(CSc1ccccc1)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3112619
Phase	Preclinical
Structure Type	MOL
InChI Key	VDZMNZBQICIYOH-HSZRJFAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.5

MW (Da)

5.26

ALogP

HBA

HBD

62.9

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bcap37 CHEMBL613842	IC50	4.83	4.83	14850.0	1
HepG2 CHEMBL395	IC50	4.79	4.79	16320.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.69	4.69	20310.0	1
MGC-803 CHEMBL3706566	IC50	4.64	4.64	22750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bcap37	IC50	=	14850.0	nM	4.83	Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay	24119869
HepG2	IC50	=	16320.0	nM	4.79	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	24119869
NON-PROTEIN TARGET	IC50	=	20310.0	nM	4.69	Cytotoxicity against human SGC7901 cells after 48 hrs by MTT assay	24119869
MGC-803	IC50	=	22750.0	nM	4.64	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