Compound Detail

CHEMBL117142

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COc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(N)c2ccccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL117142
Phase	Preclinical
Structure Type	MOL
InChI Key	IMWKRMJFEUPBBH-DHZHZOJOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

392.9

MW (Da)

4.81

ALogP

HBA

HBD

55.6

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H21ClN2O2
MW	392.89
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-0.03

Activity Summary

IC50 14 meas. best 10.24

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
UV4 CHEMBL612800	IC50	10.24	10.24	0.1	1
EMT6 CHEMBL614294	IC50	10.05	10.05	0.1	1
CHO-AA8 CHEMBL614555	IC50	10.05	10.05	0.1	1
L-428 CHEMBL2366233	IC50	10.0	10.0	0.1	1
SK-OV-3 CHEMBL614925	IC50	9.62	9.62	0.2	1
Unchecked CHEMBL612545	IC50	9.47	9.2	0.3	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.3	8.92	0.5	3
CAKI-1 CHEMBL614067	IC50	9.23	9.1833	0.6	3
NCI-H69 CHEMBL614805	IC50	9.06	9.06	0.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
UV4	IC50	=	0.058	nM	10.24	The compound was tested for growth inhibition against UV4 tumor cell line(chines...	10464026
CHO-AA8	IC50	=	0.09	nM	10.05	Tested for growth inhibition against AA8 tumor cell line(chinese hamster ovary).	10464026
EMT6	IC50	=	0.089	nM	10.05	Tested for growth inhibition against EMT6 tumor cell line(murine mammary carcino...	10464026
L-428	IC50	=	0.1	nM	10.0	Cytotoxicity against CD30 positive and CD70 negative L428 cells assessed as cell...	17293111
SK-OV-3	IC50	=	0.24	nM	9.62	Tested for growth inhibition against SKOV3 tumor cell line(human ovarian).	10464026
Unchecked	IC50	=	0.34	nM	9.47	Inhibitory concentration againstHuman Karpas 299 Anaplastic Large Cell Lymphoma ...	15743178
NON-PROTEIN TARGET	IC50	=	0.5	nM	9.3	Cytotoxicity against CD30 positive L540 Cy cells assessed as cell viability afte...	17293111
CAKI-1	IC50	=	0.59	nM	9.23	Inhibitory concentration againstHuman Caki-1 Renal CellCarcinoma Cell Lines (CD7...	15743178
CAKI-1	IC50	=	0.68	nM	9.17	Inhibitory concentration againstHuman Caki-1 Renal CellCarcinoma Cell Lines (CD7...	15743178
CAKI-1	IC50	=	0.7	nM	9.15	Cytotoxicity against CD70 positive Caki1 cells assessed as cell viability after ...	17293111
NCI-H69	IC50	=	0.87	nM	9.06	Inhibitory concentration againstHuman cell lung carcinoma cell line NCI-H69; n=3	15743178
Unchecked	IC50	=	1.17	nM	8.93	Inhibitory concentration againstHuman Karpas 299 Anaplastic Large Cell Lymphoma ...	15743178
NON-PROTEIN TARGET	IC50	=	1.2	nM	8.92	Cytotoxicity against CD30 positive Karpas 299 cells assessed as cell viability a...	17293111
NON-PROTEIN TARGET	IC50	=	2.87	nM	8.54	Inhibitory concentration againstHuman cell lung carcinoma cell line NCI-H69/LX4;...	15743178

Literature References

PubMed	DOI	Target Context	# Activities
15743178	10.1021/jm040137q	Unchecked	2
15743178	10.1021/jm040137q	CAKI-1	2
17293111	10.1016/j.bmcl.2007.01.071	NON-PROTEIN TARGET	2
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
15743178	10.1021/jm040137q	NCI-H69	1
15743178	10.1021/jm040137q	NON-PROTEIN TARGET	1
17293111	10.1016/j.bmcl.2007.01.071	L-428	1
17293111	10.1016/j.bmcl.2007.01.071	CAKI-1	1

Data from ChEMBL 36 via Core Engine