Compound Detail

CHEMBL325178

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COc1cc2cc(C(=O)N3CC(COS(C)(=O)=O)c4c3cc(N)c3ccccc43)[nH]c2c(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL325178
Phase	Preclinical
Structure Type	MOL
InChI Key	MVIAFWFYXRNKDS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

525.6

MW (Da)

3.65

ALogP

HBA

HBD

133.2

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EMT6 CHEMBL614294	IC50	9.4	9.4	0.4	1
UV4 CHEMBL612800	IC50	9.34	9.34	0.5	1
CHO-AA8 CHEMBL614555	IC50	9.32	9.32	0.5	1
SK-OV-3 CHEMBL614925	IC50	8.92	8.92	1.2	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
EMT6	IC50	=	0.4	nM	9.4	Tested for growth inhibition against EMT6 tumor cell line(murine mammary carcino...	10464026
UV4	IC50	=	0.46	nM	9.34	The compound was tested for growth inhibition against UV4 tumor cell line(chines...	10464026
CHO-AA8	IC50	=	0.48	nM	9.32	Tested for growth inhibition against AA8 tumor cell line(chinese hamster ovary).	10464026
SK-OV-3	IC50	=	1.2	nM	8.92	Tested for growth inhibition against SKOV3 tumor cell line(human ovarian).	10464026
SK-OV-3	IC50	=	1.2	nM	8.92	Cytotoxicity against human SKOV3 cells assessed as reduction of cell density inc...	21767954

PubMed	DOI	Target Context	# Activities
10464026	10.1021/jm990136b	CHO-AA8	1
10464026	10.1021/jm990136b	UV4	1
10464026	10.1021/jm990136b	EMT6	1
10464026	10.1021/jm990136b	SK-OV-3	1
21767954	10.1016/j.bmc.2011.06.073	SK-OV-3	1
21767954	10.1016/j.bmc.2011.06.073	No relevant target	1

Data from ChEMBL 36 via Core Engine