Compound Detail

CHEMBL115450

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CC(=O)Nc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(N)c2ccccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL115450
Phase	Preclinical
Structure Type	MOL
InChI Key	XJQGAAFLJAOXBC-DHZHZOJOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.9

MW (Da)

4.76

ALogP

HBA

HBD

75.4

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EMT6 CHEMBL614294	IC50	8.92	8.92	1.2	1
UV4 CHEMBL612800	IC50	8.85	8.85	1.4	1
CHO-AA8 CHEMBL614555	IC50	8.59	8.59	2.6	1
SK-OV-3 CHEMBL614925	IC50	8.57	8.57	2.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
EMT6	IC50	=	1.2	nM	8.92	Tested for growth inhibition against EMT6 tumor cell line(murine mammary carcino...	10464026
UV4	IC50	=	1.4	nM	8.85	The compound was tested for growth inhibition against UV4 tumor cell line(chines...	10464026
CHO-AA8	IC50	=	2.6	nM	8.59	Tested for growth inhibition against AA8 tumor cell line(chinese hamster ovary).	10464026
SK-OV-3	IC50	=	2.7	nM	8.57	Tested for growth inhibition against SKOV3 tumor cell line(human ovarian).	10464026

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

Data from ChEMBL 36 via Core Engine