TDR Targets

Basic information

Technical information

TDR Targets ID: 1678271
Name: [(1S)-1-cyclohexylethyl]carbamoylphosphonic a cid
MW: 235.217 | Formula: C9H18NO4P
H donors: 3 H acceptors: 4 LogP: 0.81 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H](C1CCCCC1)NC(=O)P(=O)(O)O
InChi: 1S/C9H18NO4P/c1-7(8-5-3-2-4-6-8)10-9(11)15(12,13)14/h7-8H,2-6H2,1H3,(H,10,11)(H2,12,13,14)/t7-/m0/s1
InChiKey: DFBCBGRDZHMYBK-ZETCQYMHSA-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

[[[(1S)-1-cyclohexylethyl]amino]-oxomethyl]phosphonic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase)	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase I	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase XII	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase IX	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase II	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma congolense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	Get druggable targets OG5_127628	All targets in OG5_127628
Loa Loa (eye worm)	carbonic anhydrase 3	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania infantum	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania mexicana	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma brucei	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	Get druggable targets OG5_127628	All targets in OG5_127628
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma brucei gambiense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Echinococcus granulosus	carbonic anhydrase II	Get druggable targets OG5_127628	All targets in OG5_127628
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	Get druggable targets OG5_127628	All targets in OG5_127628
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania major	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Brugia malayi	Putative carbonic anhydrase 5 precursor	Get druggable targets OG5_127628	All targets in OG5_127628
Echinococcus multilocularis	carbonic anhydrase II	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma congolense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania donovani	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania braziliensis	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	carbonic anhydrase-like protein	carbonic anhydrase I	261 aa	281 aa	25.3 %
Brugia malayi	Carbonic anhydrase like protein 2 precursor	carbonic anhydrase II	260 aa	259 aa	32.0 %
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	carbonic anhydrase XII	354 aa	295 aa	23.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	carbonic anhydrase II	0.0248	0.2133	0.5906
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0249	0.2143	0.5932
Schistosoma mansoni	smad1 5 8 and	0.0068	0.0264	0.0731
Schistosoma mansoni	hypothetical protein	0.0132	0.0932	0.2579
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0248	0.2133	0.5906
Brugia malayi	Matrixin family protein	0.0068	0.0265	0.0265
Echinococcus granulosus	GPCR family 2	0.0132	0.0932	0.2579
Echinococcus granulosus	smad	0.0068	0.0264	0.0731
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0068	0.0264	0.0731
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0132	0.0932	0.2579
Loa Loa (eye worm)	hypothetical protein	0.0419	0.3912	0.3912
Loa Loa (eye worm)	TAR-binding protein	0.0379	0.3503	0.3503
Echinococcus multilocularis	Smad4	0.0068	0.0264	0.0731
Echinococcus granulosus	carbonic anhydrase	0.0134	0.095	0.263
Loa Loa (eye worm)	hypothetical protein	0.036	0.3301	0.3301
Loa Loa (eye worm)	MH1 domain-containing protein	0.0068	0.0264	0.0264
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.095	0.095
Schistosoma mansoni	hypothetical protein	0.0286	0.2533	0.7011
Brugia malayi	Matrixin family protein	0.0068	0.0265	0.0265
Schistosoma mansoni	hypothetical protein	0.0132	0.0932	0.2579
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0419	0.3912	0.3912
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0249	0.2143	0.5932
Leishmania major	carbonic anhydrase-like protein	0.0248	0.2133	0.5
Trichomonas vaginalis	glutaminase, putative	0.028	0.2468	0.5
Loa Loa (eye worm)	Smad1	0.0068	0.0264	0.0264
Schistosoma mansoni	tar DNA-binding protein	0.0379	0.3503	0.9698
Schistosoma mansoni	tar DNA-binding protein	0.0379	0.3503	0.9698
Mycobacterium leprae	PROBABLE HYDROLASE	0.0083	0.042	0.5
Schistosoma mansoni	carbonic anhydrase	0.0134	0.095	0.263
Loa Loa (eye worm)	matrixin family protein	0.0165	0.1275	0.1275
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0132	0.0932	0.0932
Echinococcus multilocularis	carbonic anhydrase II	0.0248	0.2133	0.5906
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0248	0.2133	0.5
Loa Loa (eye worm)	hypothetical protein	0.0134	0.095	0.095
Loa Loa (eye worm)	hypothetical protein	0.039	0.3613	0.3613
Mycobacterium ulcerans	glutaminase	0.028	0.2468	0.33
Schistosoma mansoni	eyes absent homolog	0.0092	0.0505	0.1399
Brugia malayi	MH1 domain containing protein	0.0068	0.0264	0.0264
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0134	0.095	0.095
Onchocerca volvulus	Matrilysin homolog	0.0152	0.1133	0.343
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.095	0.095
Loa Loa (eye worm)	glutaminase 2	0.028	0.2468	0.2468
Schistosoma mansoni	smad	0.0068	0.0264	0.0731
Brugia malayi	RNA binding protein	0.0379	0.3503	0.3503
Loa Loa (eye worm)	hypothetical protein	0.0286	0.2533	0.2533
Toxoplasma gondii	hypothetical protein	0.0134	0.095	1
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.095	0.263
Schistosoma mansoni	hypothetical protein	0.0134	0.095	0.263
Mycobacterium ulcerans	short chain dehydrogenase	0.0679	0.6626	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0419	0.3912	0.3912
Brugia malayi	RNA recognition motif domain containing protein	0.0379	0.3503	0.3503
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0248	0.2133	0.2133
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0068	0.0265	0.0733
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0379	0.3503	0.3503
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0505	0.0505
Loa Loa (eye worm)	hypothetical protein	0.0134	0.095	0.095
Brugia malayi	hypothetical protein	0.0092	0.0505	0.0505
Brugia malayi	Matrixin family protein	0.0165	0.1275	0.1275
Brugia malayi	MH1 domain containing protein	0.0068	0.0264	0.0264
Schistosoma mansoni	smad1 5 8 and	0.0068	0.0264	0.0731
Trypanosoma brucei	carbonic anhydrase-like protein	0.0248	0.2133	0.5
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0248	0.2133	0.5906
Loa Loa (eye worm)	hypothetical protein	0.0132	0.0932	0.0932
Brugia malayi	Latrophilin receptor protein 2	0.0132	0.0932	0.0932
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.095	0.263
Schistosoma mansoni	smad1 5 8 and	0.0068	0.0264	0.0731
Loa Loa (eye worm)	hypothetical protein	0.0083	0.042	0.042
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.036	0.3301	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0132	0.0932	0.2579
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0265	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0134	0.095	0.095
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0068	0.0264	0.0731
Echinococcus granulosus	tar DNA binding protein	0.0379	0.3503	0.9698
Brugia malayi	glutaminase DH11.1	0.028	0.2468	0.2468
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0132	0.0932	0.0932
Brugia malayi	GH02984p	0.039	0.3613	0.3613
Brugia malayi	TAR-binding protein	0.0379	0.3503	0.3503
Brugia malayi	MH2 domain containing protein	0.0068	0.0264	0.0264
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0132	0.0932	0.2579
Echinococcus granulosus	carbonic anhydrase	0.0134	0.095	0.263
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0265	0.0265
Echinococcus granulosus	mothers against decapentaplegic 5	0.0068	0.0264	0.0731
Loa Loa (eye worm)	matrixin family protein	0.0152	0.1133	0.1133
Echinococcus granulosus	Smad4	0.0068	0.0264	0.0731
Mycobacterium tuberculosis	Probable oxidoreductase	0.0679	0.6626	1
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.01	0.0594	0.1643
Schistosoma mansoni	hypothetical protein	0.0097	0.0562	0.1557
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0265	0.0265
Loa Loa (eye worm)	transcription factor SMAD2	0.1003	1	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0068	0.0264	0.0731
Schistosoma mansoni	tar DNA-binding protein	0.0379	0.3503	0.9698
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0083	0.042	0.042
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0505	0.0505
Onchocerca volvulus		0.0068	0.0265	0.0802
Schistosoma mansoni	hypothetical protein	0.0132	0.0932	0.2579
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.095	0.263
Loa Loa (eye worm)	MH2 domain-containing protein	0.1003	1	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0132	0.0932	0.2579
Schistosoma mansoni	tar DNA-binding protein	0.0379	0.3503	0.9698
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0248	0.2133	0.2133
Schistosoma mansoni	high-affinity choline transporter	0.039	0.3613	1
Echinococcus multilocularis	smad	0.0068	0.0264	0.0731
Schistosoma mansoni	tar DNA-binding protein	0.0379	0.3503	0.9698
Brugia malayi	N-terminal motif family protein	0.036	0.3301	0.3301
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0152	0.1133	0.343
Echinococcus multilocularis	high affinity choline transporter 1	0.039	0.3613	1
Echinococcus multilocularis	tar DNA binding protein	0.0379	0.3503	0.9698
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0134	0.095	0.095
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0134	0.095	0.095
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0068	0.0264	0.0731
Brugia malayi	Hemopexin family protein	0.0097	0.0562	0.0562
Schistosoma mansoni	glutaminase	0.028	0.2468	0.6833
Loa Loa (eye worm)	MH2 domain-containing protein	0.0068	0.0264	0.0264
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0248	0.2133	0.2133
Echinococcus granulosus	carbonic anhydrase	0.0134	0.095	0.263
Brugia malayi	Matrixin family protein	0.0068	0.0265	0.0265
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.095	0.095
Onchocerca volvulus	Matrilysin homolog	0.0068	0.0265	0.0802
Schistosoma mansoni	hypothetical protein	0.0132	0.0932	0.2579
Brugia malayi	Matrixin family protein	0.0068	0.0265	0.0265
Loa Loa (eye worm)	RNA binding protein	0.0379	0.3503	0.3503
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.095	0.263
Plasmodium falciparum	carbonic anhydrase	0.0134	0.095	0.5
Onchocerca volvulus		0.0097	0.0562	0.1704
Brugia malayi	latrophilin 2 splice variant baaae	0.0286	0.2533	0.2533
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.095	0.263
Loa Loa (eye worm)	matrix metalloproteinase	0.0068	0.0265	0.0265
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.095	0.263
Loa Loa (eye worm)	glutaminase	0.028	0.2468	0.2468
Echinococcus multilocularis	GPCR, family 2	0.0132	0.0932	0.2579
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0248	0.2133	0.5
Echinococcus granulosus	high affinity choline transporter 1	0.039	0.3613	1
Brugia malayi	MH2 domain containing protein	0.0068	0.0264	0.0264
Schistosoma mansoni	Smad4	0.0068	0.0264	0.0731
Loa Loa (eye worm)	carbonic anhydrase 3	0.0248	0.2133	0.2133
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0419	0.3912	0.3912
Brugia malayi	Smad1	0.0068	0.0264	0.0264

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1 uM	Inhibition of MMP2	ChEMBL.	22894736
IC50 (binding)	= 5.31 uM	Inhibition of human Carbonic anhydrase 1-mediated CO2 hydration by stopped-flow method	ChEMBL.	22894736
IC50 (binding)	= 6.36 uM	Inhibition of human Carbonic anhydrase 9-mediated CO2 hydration by stopped-flow method	ChEMBL.	22894736
IC50 (binding)	= 6.64 uM	Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method	ChEMBL.	22894736
IC50 (binding)	= 9.45 uM	Inhibition of human Carbonic anhydrase 2-mediated CO2 hydration by stopped-flow method	ChEMBL.	22894736

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: CHEMBL2172746

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 1678271