Compound Detail

CHEMBL4784813

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CC[C@@]1(OC(=O)CCNC(=S)NC(=O)Cc2ccccc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4784813
Phase	Preclinical
Structure Type	MOL
InChI Key	HYVQVIJXYKMDGL-YTTGMZPUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

596.7

MW (Da)

3.25

ALogP

HBA

HBD

128.6

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hep 3B2 CHEMBL4296437	IC50	6.75	6.75	176.0	1
A549 CHEMBL392	IC50	6.3	6.3	498.4	1
KB CHEMBL398	IC50	6.11	6.11	775.5	1
Unchecked CHEMBL612545	IC50	6.02	6.02	959.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hep 3B2	IC50	=	176.0	nM	6.75	Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af...	31881457
A549	IC50	=	498.4	nM	6.3	Cytotoxicity against human A549 cells assessed as growth inhibition measured aft...	31881457
KB	IC50	=	775.5	nM	6.11	Cytotoxicity against human KB cells assessed as growth inhibition measured after...	31881457
Unchecked	IC50	=	959.4	nM	6.02	Cytotoxicity against human KB-VIN cells assessed as growth inhibition measured a...	31881457

PubMed	DOI	Target Context	# Activities
31881457	10.1016/j.ejmech.2019.111971	Hep 3B2	1
31881457	10.1016/j.ejmech.2019.111971	MCF7	1
31881457	10.1016/j.ejmech.2019.111971	A549	1
31881457	10.1016/j.ejmech.2019.111971	KB	1
31881457	10.1016/j.ejmech.2019.111971	MDA-MB-231	1
31881457	10.1016/j.ejmech.2019.111971	Unchecked	1

Data from ChEMBL 36 via Core Engine