Compound Detail

CHEMBL3361144

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)c1ccc2c(c1)C(=O)C[C@H]1[C@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccccc3)CCC[C@]21C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3361144
Phase	Preclinical
Structure Type	MOL
InChI Key	AXRWZTUNCVDSAC-VFJHMURJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

536.7

MW (Da)

6.83

ALogP

HBA

HBD

75.3

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	4.56	4.56	27610.0	1
NCI-H460 CHEMBL396	IC50	4.54	4.54	28980.0	1
HeLa CHEMBL399	IC50	4.54	4.54	29060.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.29	4.29	51590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	27610.0	nM	4.56	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	25462253
NCI-H460	IC50	=	28980.0	nM	4.54	Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay	25462253
HeLa	IC50	=	29060.0	nM	4.54	Cytotoxicity against human HeLa cells after 48 hrs by MTT assay	25462253
NON-PROTEIN TARGET	IC50	=	51590.0	nM	4.29	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	NON-PROTEIN TARGET	1
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

Data from ChEMBL 36 via Core Engine