Compound Detail

CHEMBL3361165

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COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4/C(=N\O)C[C@@H]23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3361165
Phase	Preclinical
Structure Type	MOL
InChI Key	JBVQRZWCXRUNIH-RIPYVVPDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

581.8

MW (Da)

6.83

ALogP

HBA

HBD

100.0

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	4.82	4.82	15040.0	1
HeLa CHEMBL399	IC50	4.76	4.76	17300.0	1
NCI-H460 CHEMBL396	IC50	4.69	4.69	20380.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.25	4.25	56250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	15040.0	nM	4.82	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	25462253
HeLa	IC50	=	17300.0	nM	4.76	Cytotoxicity against human HeLa cells after 48 hrs by MTT assay	25462253
NCI-H460	IC50	=	20380.0	nM	4.69	Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay	25462253
NON-PROTEIN TARGET	IC50	=	56250.0	nM	4.25	Cytotoxicity against human HL7702 cells after 48 hrs by MTT assay	25462253

PubMed	DOI	Target Context	# Activities
25462253	10.1016/j.ejmech.2014.10.060	MGC-803	1
25462253	10.1016/j.ejmech.2014.10.060	NCI-H460	1
25462253	10.1016/j.ejmech.2014.10.060	HeLa	1
25462253	10.1016/j.ejmech.2014.10.060	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine