Compound Detail

CHEMBL3330901

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COc1cc(NC(C)CCCNC(=O)NNC(=O)NCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3330901
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJSOUMXLZIVSAJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

645.8

MW (Da)

5.92

ALogP

HBA

HBD

128.4

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C38H43N7O3
MW	645.81
Aromatic Rings	5
Heavy Atoms	48
NP-Likeness	-0.66

Activity Summary

IC50 13 meas. best 6.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	6.0	6.0	1000.0	1
Plasmodium falciparum CHEMBL364	IC50	5.92	5.92	1200.0	1
MCF7 CHEMBL387	IC50	5.7	5.61	2000.0	2
NCI-H460 CHEMBL396	IC50	5.52	5.52	3000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.4	5.2667	4000.0	3
CCRF-CEM CHEMBL382	IC50	5.38	5.38	4200.0	1
L1210 CHEMBL386	IC50	5.21	5.21	6200.0	1
SW-620 CHEMBL612262	IC50	5.16	5.16	7000.0	1
HeLa CHEMBL399	IC50	5.0	5.0	10000.0	1
Lipoxygenase CHEMBL1641359	IC50	4.0	4.0	100000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	1000.0	nM	6.0	Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr...	29407988
Plasmodium falciparum	IC50	=	1200.0	nM	5.92	Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54...	29407988
MCF7	IC50	=	2000.0	nM	5.7	Cytostatic activity against human MCF7 cells assessed as growth inhibition after...	25203780
NCI-H460	IC50	=	3000.0	nM	5.52	Cytotoxicity against human NCI-H460 cells assessed as growth inhibition after 72...	29407988
MCF7	IC50	=	3000.0	nM	5.52	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	29407988
NON-PROTEIN TARGET	IC50	=	4000.0	nM	5.4	Cytostatic activity against human H460 cells assessed as growth inhibition after...	25203780
CCRF-CEM	IC50	=	4200.0	nM	5.38	Cytostatic activity against human CEM cells assessed as growth inhibition after ...	25203780
NON-PROTEIN TARGET	IC50	=	5000.0	nM	5.3	Cytostatic activity against human MIAPaCa2 cells assessed as growth inhibition a...	25203780
L1210	IC50	=	6200.0	nM	5.21	Cytostatic activity against mouse L1210 cells assessed as growth inhibition afte...	25203780
SW-620	IC50	=	7000.0	nM	5.16	Cytostatic activity against human SW620 cells assessed as growth inhibition afte...	25203780
NON-PROTEIN TARGET	IC50	=	8000.0	nM	5.1	Cytostatic activity against human Molt4/C8 cells assessed as growth inhibition a...	25203780
HeLa	IC50	=	10000.0	nM	5.0	Cytostatic activity against human HeLa cells assessed as growth inhibition after...	25203780
Lipoxygenase	IC50	=	100000.0	nM	4.0	Inhibition of soybean LOX using sodium linoleate as substrate by spectrophotomet...	25203780

Literature References

PubMed	DOI	Target Context	# Activities
25203780	10.1016/j.ejmech.2014.09.013	NON-PROTEIN TARGET	3
25203780	10.1016/j.ejmech.2014.09.013	No relevant target	3
29407988	10.1016/j.ejmech.2018.01.062	NCI-H460	2
29407988	10.1016/j.ejmech.2018.01.062	MCF7	2
25203780	10.1016/j.ejmech.2014.09.013	L1210	1
25203780	10.1016/j.ejmech.2014.09.013	CCRF-CEM	1
25203780	10.1016/j.ejmech.2014.09.013	HeLa	1
25203780	10.1016/j.ejmech.2014.09.013	SW-620	1
25203780	10.1016/j.ejmech.2014.09.013	MCF7	1
25203780	10.1016/j.ejmech.2014.09.013	Lipoxygenase	1
29407988	10.1016/j.ejmech.2018.01.062	Plasmodium falciparum	1
29407988	10.1016/j.ejmech.2018.01.062	L6	1
29407988	10.1016/j.ejmech.2018.01.062	Unchecked	1
29407988	10.1016/j.ejmech.2018.01.062	A2780	1

Data from ChEMBL 36 via Core Engine