Compound Detail

CHEMBL114001

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CCCC(=O)Nc1cc(/C=C/C(=O)N2CC(CCl)c3c2cc(N)c2ccccc32)n(C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL114001
Phase	Preclinical
Structure Type	MOL
InChI Key	FGFXVRXZJCHWFF-MDZDMXLPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.0

MW (Da)

4.88

ALogP

HBA

HBD

80.4

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EMT6 CHEMBL614294	IC50	8.23	8.23	5.9	1
UV4 CHEMBL612800	IC50	7.8	7.8	16.0	1
SK-OV-3 CHEMBL614925	IC50	7.66	7.66	22.0	1
CHO-AA8 CHEMBL614555	IC50	7.51	7.51	31.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
EMT6	IC50	=	5.9	nM	8.23	Tested for growth inhibition against EMT6 tumor cell line(murine mammary carcino...	10464026
UV4	IC50	=	16.0	nM	7.8	The compound was tested for growth inhibition against UV4 tumor cell line(chines...	10464026
SK-OV-3	IC50	=	22.0	nM	7.66	Tested for growth inhibition against SKOV3 tumor cell line(human ovarian).	10464026
CHO-AA8	IC50	=	31.0	nM	7.51	Tested for growth inhibition against AA8 tumor cell line(chinese hamster ovary).	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