TDR Targets

Basic information

Technical information

TDR Targets ID: 1186556
Name: 4-[[[3-[(3-methoxyphenyl)methylcarbamoyl]benz oyl]amino]methyl]benzoic acid
MW: 418.442 | Formula: C24H22N2O5
H donors: 3 H acceptors: 4 LogP: 2.96 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)CNC(=O)c1cccc(c1)C(=O)NCc1ccc(cc1)C(=O)O
InChi: 1S/C24H22N2O5/c1-31-21-7-2-4-17(12-21)15-26-23(28)20-6-3-5-19(13-20)22(27)25-14-16-8-10-18(11-9-16)24(29)30/h2-13H,14-15H2,1H3,(H,25,27)(H,26,28)(H,29,30)
InChiKey: FSCMLHMAYBLEAH-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

4-[[[[3-[[(3-methoxyphenyl)methylamino]-oxomethyl]phenyl]-oxomethyl]amino]methyl]benzoic acid
4-[[[3-[(3-methoxybenzyl)carbamoyl]benzoyl]amino]methyl]benzoic acid
4-[[[3-[(3-methoxyphenyl)methylcarbamoyl]phenyl]carbonylamino]methyl]benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	matrix metallopeptidase 13 (collagenase 3)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	matrix metallopeptidase 13 (collagenase 3)	471 aa	448 aa	34.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0368	0.0975
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0245	0.089
Schistosoma mansoni	alpha-glucosidase	0.0145	0.1627	0.4443
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0178	0.047
Schistosoma mansoni	aldehyde dehydrogenase	0.0193	0.2247	0.6135
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0343	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0105	0.0278
Leishmania major	alpha glucosidase II subunit, putative	0.0037	0.0245	0.1091
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0056	0.0486	0.1286
Echinococcus granulosus	zinc finger protein	0.002	0.0025	0.0075
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0032	0.0178	0.079
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1294	0.3425
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0049	0.0398	0.1111
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0026	0.0104	0.0283
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0032	0.0178	0.047
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0168	0.1928	0.5102
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.0065	0.0176
Echinococcus multilocularis	GPCR, family 2	0.0046	0.036	0.036
Loa Loa (eye worm)	hypothetical protein	0.01	0.1051	0.2781
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0047	0.0368	0.1006
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0062	0.0558	0.1671
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0198	0.2308	0.6913
Onchocerca volvulus		0.0232	0.2755	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0704	0.1863
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0142	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0046	0.036	0.0953
Brugia malayi	Pre-SET motif family protein	0.0029	0.0142	0.0376
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0046	0.036	0.0953
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0056	0.0486	0.1456
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0037	0.0245	0.1091
Onchocerca volvulus		0.0029	0.0142	0.0144
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0193	0.2247	0.2247
Echinococcus granulosus	hypothetical protein	0.0026	0.0105	0.0314
Schistosoma mansoni	hypothetical protein	0.0057	0.0494	0.1349
Brugia malayi	hypothetical protein	0.0119	0.1294	0.3425
Toxoplasma gondii	aldehyde dehydrogenase	0.0193	0.2247	1
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0037	0.0245	0.089
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0056	0.0486	0.0486
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0056	0.0486	0.1328
Brugia malayi	mbt repeat family protein	0.0049	0.0398	0.1055
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0193	0.2247	1
Schistosoma mansoni	hypothetical protein	0.0021	0.0039	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0331	0.0877
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0198	0.2308	0.2308
Echinococcus multilocularis	protein quaking	0.0026	0.0105	0.0105
Loa Loa (eye worm)	matrix metalloproteinase	0.0026	0.0104	0.0275
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.0065	0.0193
Echinococcus granulosus	SAM and MBT domain containing protein	0.0049	0.0398	0.1194
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.0242	0.0726
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1294	0.3425
Echinococcus granulosus	lysosomal alpha glucosidase	0.0168	0.1928	0.5775
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0047	0.0368	0.0368
Echinococcus multilocularis	zinc finger protein	0.002	0.0025	0.0025
Trichomonas vaginalis	set domain proteins, putative	0.0232	0.2755	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0128	0.0384
Onchocerca volvulus	Huntingtin homolog	0.0119	0.1294	0.449
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0193	0.2247	0.673
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0343	0.0936
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0343	0.0343
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0056	0.0486	0.0486
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0193	0.2247	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0343	0.0936
Brugia malayi	PHD-finger family protein	0.0026	0.0096	0.0254
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0037	0.0245	0.0649
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0037	0.0245	0.089
Loa Loa (eye worm)	matrixin family protein	0.0058	0.0516	0.1366
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0046	0.036	0.1079
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0193	0.2247	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.0245	1
Brugia malayi	Bromodomain containing protein	0.004	0.0274	0.0724
Mycobacterium leprae	PROBABLE HYDROLASE	0.0032	0.0178	0.5
Onchocerca volvulus	Matrilysin homolog	0.0058	0.0516	0.1555
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0142	0.0388
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0343	0.0936
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1646	0.4355
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.0245	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0193	0.2247	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0343	0.0907
Brugia malayi	hypothetical protein	0.0278	0.3338	0.8835
Onchocerca volvulus		0.0097	0.1016	0.3441
Echinococcus granulosus	survival motor neuron protein 1	0.0278	0.3338	1
Brugia malayi	tumor suppressor.	0.0312	0.3779	1
Brugia malayi	Temporarily assigned gene name protein 44	0.0026	0.0105	0.0278
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0096	0.0996	0.2984
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.0245	0.089
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0245	0.089
Brugia malayi	Pre-SET motif family protein	0.0204	0.2392	0.633
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0037	0.0245	0.0649
Echinococcus granulosus	polycomb protein SCMH1	0.0049	0.0398	0.1194
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0245	0.089
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0104	0.0275
Schistosoma mansoni	hypothetical protein	0.0026	0.0105	0.0286
Plasmodium vivax	SET domain protein, putative	0.0029	0.0142	1
Loa Loa (eye worm)	MBCTL1	0.0056	0.0486	0.1286
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0168	0.1928	0.5102
Schistosoma mansoni	hypothetical protein	0.0046	0.036	0.0984
Brugia malayi	Latrophilin receptor protein 2	0.0046	0.036	0.0953
Brugia malayi	Matrixin family protein	0.0026	0.0104	0.0275
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0245	0.089
Schistosoma mansoni	hypothetical protein	0.01	0.1051	0.287
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0062	0.0558	0.0558
Mycobacterium ulcerans	hydrolase	0.0032	0.0178	0.079
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.2392	0.633
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0168	0.1928	0.1928
Schistosoma mansoni	survival motor neuron protein	0.0057	0.0494	0.1349
Echinococcus granulosus	GPCR family 2	0.0046	0.036	0.1079
Echinococcus granulosus	histone acetyltransferase MYST2	0.0056	0.0486	0.1456
Echinococcus granulosus	neutral alpha glucosidase AB	0.0037	0.0245	0.0734
Brugia malayi	Matrixin family protein	0.0026	0.0104	0.0275
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0343	0.1026
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0046	0.036	0.036
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0142	0.0632
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0047	0.0368	0.1006
Echinococcus multilocularis	geminin	0.0199	0.2326	0.2326
Brugia malayi	Hemopexin family protein	0.0037	0.0245	0.0649
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0057	0.0494	0.1308
Schistosoma mansoni	hypothetical protein	0.0303	0.3662	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0146	0.1646	0.4355
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0146	0.1646	0.4355
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0096	0.0996	0.0996
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0046	0.036	0.036
Loa Loa (eye worm)	PHD-finger family protein	0.0021	0.0039	0.0104
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0245	1
Loa Loa (eye worm)	hypothetical protein	0.0278	0.3338	0.8835
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0049	0.0398	0.1088
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0168	0.1928	0.1928
Brugia malayi	hypothetical protein	0.0026	0.0105	0.0278
Echinococcus granulosus	protein quaking	0.0026	0.0105	0.0314
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0046	0.036	0.0953
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0104	0.0275
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0343	0.1026
Onchocerca volvulus		0.0057	0.0494	0.1472
Schistosoma mansoni	hypothetical protein	0.0026	0.0105	0.0286
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0398	0.1055
Brugia malayi	Matrixin family protein	0.0026	0.0104	0.0275
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0046	0.036	0.1079
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0245	0.089
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0306	0.081
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0037	0.0245	0.0245
Schistosoma mansoni	hypothetical protein	0.0037	0.0245	0.067
Brugia malayi	latrophilin 2 splice variant baaae	0.01	0.1051	0.2781
Schistosoma mansoni	hypothetical protein	0.0046	0.036	0.0984
Schistosoma mansoni	alpha glucosidase	0.0037	0.0245	0.067
Schistosoma mansoni	hypothetical protein	0.0199	0.2326	0.6351
Loa Loa (eye worm)	matrixin family protein	0.0064	0.0584	0.1545
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0058	0.0516	0.1555
Schistosoma mansoni	aldehyde dehydrogenase	0.0193	0.2247	0.6135
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0343	0.0907
Loa Loa (eye worm)	hypothetical protein	0.004	0.0275	0.0727
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0104	0.0275
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.0065	0.0065
Schistosoma mansoni	hypothetical protein	0.0199	0.2326	0.6351
Echinococcus granulosus	histone lysine methyltransferase setb	0.0047	0.0368	0.1104
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0142	0.0388
Schistosoma mansoni	zinc finger protein	0.002	0.0025	0.0069
Brugia malayi	Matrixin family protein	0.0026	0.0104	0.0275
Schistosoma mansoni	bromodomain containing protein	0.0065	0.0605	0.1653
Onchocerca volvulus		0.0037	0.0245	0.0534
Schistosoma mansoni	hypothetical protein	0.0046	0.036	0.0984
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.0242	0.0242
Onchocerca volvulus	Huntingtin homolog	0.0119	0.1294	0.449
Onchocerca volvulus		0.0049	0.0398	0.1111
Echinococcus multilocularis	survival motor neuron protein 1	0.0278	0.3338	0.3338
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0049	0.0398	0.0398
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.0245	0.089
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0193	0.2247	1
Schistosoma mansoni	sex comb on midleg homolog	0.0049	0.0398	0.1088
Loa Loa (eye worm)	tumor suppressor	0.0312	0.3779	1
Brugia malayi	Bromodomain containing protein	0.0077	0.0761	0.2014
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0245	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0049	0.0398	0.0398
Schistosoma mansoni	hypothetical protein	0.0046	0.036	0.0984
Schistosoma mansoni	alpha-glucosidase	0.0145	0.1627	0.4443
Brugia malayi	mbt repeat family protein	0.0049	0.0398	0.1055
Loa Loa (eye worm)	mbt repeat family protein	0.0049	0.0398	0.1055
Schistosoma mansoni	sex comb on midleg homolog	0.0049	0.0398	0.1088
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0486	0.1286
Trypanosoma brucei	glucosidase, putative	0.0037	0.0245	1
Echinococcus granulosus	geminin	0.0199	0.2326	0.6967
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0146	0.1646	0.4355
Brugia malayi	Matrixin family protein	0.0064	0.0584	0.1545

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 77 nM	Inhibition of human recombinant MMP13 catalytic domain	ChEMBL.	20005097
IC50 (binding)	= 1700 nM	Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs	ChEMBL.	20005097
permeability (ADMET)	= 0 10'-6 cm/s	Permeability across human Caco-2 cells	ChEMBL.	20005097

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL596494

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1186556