Compound Detail

CHEMBL4780030

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O=C(Nc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4780030
Phase	Preclinical
Structure Type	MOL
InChI Key	FUXYTSOUUZCQPA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

479.5

MW (Da)

5.55

ALogP

HBA

HBD

92.5

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase AKT CHEMBL2111353	IC50	8.68	8.68	2.1	1
Matrix metalloproteinase-9 CHEMBL321	IC50	8.26	8.26	5.6	1
HepG2 CHEMBL395	IC50	8.24	8.24	5.7	1
Unchecked CHEMBL612545	IC50	8.24	8.24	5.8	1
MCF7 CHEMBL387	IC50	8.18	8.18	6.6	1
Interstitial collagenase CHEMBL332	IC50	7.33	7.33	47.0	1
72 kDa type IV collagenase CHEMBL333	IC50	6.66	6.66	221.0	1
Collagenase 3 CHEMBL280	IC50	6.53	6.53	295.0	1
WI-38 CHEMBL614391	IC50	6.5	6.5	314.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase AKT	IC50	=	2.11	nM	8.68	Inhibition of human AKT assessed as inhibition of substrate phosphorylation usin...	31740054
Matrix metalloproteinase-9	IC50	=	5.56	nM	8.26	Inhibition of MMP-9 (unknown origin) by colorimetric assay	31740054
Unchecked	IC50	=	5.8	nM	8.24	Anticancer activity against human NFS-60 cells assessed as reduction in cell via...	31740054
HepG2	IC50	=	5.7	nM	8.24	Anticancer activity against human HepG2 cells assessed as reduction in cell viab...	31740054
MCF7	IC50	=	6.6	nM	8.18	Anticancer activity against human MCF7 cells assessed as reduction in cell viabi...	31740054
Interstitial collagenase	IC50	=	47.0	nM	7.33	Inhibition of MMP-1 (unknown origin) by colorimetric assay	31740054
72 kDa type IV collagenase	IC50	=	221.0	nM	6.66	Inhibition of MMP-2 (unknown origin) by colorimetric assay	31740054
Collagenase 3	IC50	=	295.0	nM	6.53	Inhibition of MMP-13 (unknown origin) by colorimetric assay	31740054
WI-38	IC50	=	314.0	nM	6.5	Cytotoxicity against human WI-38 cells assessed as reduction in cell viability b...	31740054

PubMed	DOI	Target Context	# Activities
31740054	10.1016/j.ejmech.2019.111875	Unchecked	11
31740054	10.1016/j.ejmech.2019.111875	HepG2	7
31740054	10.1016/j.ejmech.2019.111875	MCF7	6
31740054	10.1016/j.ejmech.2019.111875	WI-38	2
31740054	10.1016/j.ejmech.2019.111875	Matrix metalloproteinase-9	1
31740054	10.1016/j.ejmech.2019.111875	72 kDa type IV collagenase	1
31740054	10.1016/j.ejmech.2019.111875	Interstitial collagenase	1
31740054	10.1016/j.ejmech.2019.111875	Collagenase 3	1
31740054	10.1016/j.ejmech.2019.111875	Serine/threonine-protein kinase AKT	1
31740054	10.1016/j.ejmech.2019.111875	MMP-2/MMP-9	1

Data from ChEMBL 36 via Core Engine