TDR Targets

Basic information

Technical information

TDR Targets ID: 1517263
Name: (Z,2R)-2,4-di(phenyl)but-3-enoic acid
MW: 238.281 | Formula: C16H14O2
H donors: 1 H acceptors: 2 LogP: 3.72 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)[C@@H](c1ccccc1)/C=C\c1ccccc1
InChi: 1S/C16H14O2/c17-16(18)15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12,15H,(H,17,18)/b12-11-/t15-/m1/s1
InChiKey: XDCWKTVDGLXVME-QYMJWVLRSA-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

NCGC00014420
NSC-154652

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 1, subfamily A, polypeptide 2	Starlite/ChEMBL	No 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
Brugia malayi	Cytochrome P450 family protein	cytochrome P450, family 1, subfamily A, polypeptide 2	516 aa	470 aa	26.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0072	0.0983	1
Toxoplasma gondii	hypothetical protein	0.0097	0.1387	1
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0011	0.0003	0.5
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0015	0.0067	0.0067
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0011	0.0003	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.002	0.0144	0.0486
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0191	0.2901	1
Brugia malayi	Cytochrome P450 family protein	0.002	0.0144	0.0144
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0022	0.0181	0.0181
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0097	0.1387	0.1387
Echinococcus granulosus	hyperpolarization activated cyclic	0.0015	0.0067	0.0067
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0097	0.1387	0.5
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0015	0.0067	0.0067
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0011	0.0003	0.5
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0015	0.0067	0.0067
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0191	0.2901	1
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0097	0.1387	0.1387
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0011	0.0003	0.5
Loa Loa (eye worm)	STE/STE11/ASK protein kinase	0.0191	0.2901	0.2905
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0015	0.0067	0.0067
Onchocerca volvulus		0.0097	0.1387	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0022	0.0181	0.0181
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0015	0.0067	0.0067
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0011	0.0003	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0011	0.0003	0.5
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0097	0.1387	0.1387
Echinococcus granulosus	hyperpolarization activated cyclic	0.0015	0.0067	0.0067
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0011	0.0003	0.5
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0097	0.1387	0.1387
Echinococcus granulosus	voltage gated potassium channel	0.0022	0.0181	0.0181
Mycobacterium leprae	Conserved hypothetical protein	0.0011	0.0003	0.5
Trypanosoma brucei	cytochrome P450, putative	0.002	0.0144	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0097	0.1387	0.1387
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0015	0.0067	0.0067
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0011	0.0003	0.5
Echinococcus multilocularis		0.0011	0.0003	0.0003
Echinococcus multilocularis	sodium and chloride dependent glycine	0.05	0.7871	0.7871
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0015	0.0067	0.0067
Trypanosoma cruzi	cytochrome P450, putative	0.002	0.0144	0.0486
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0011	0.0003	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0022	0.0181	0.0181
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0015	0.0067	0.0067
Onchocerca volvulus		0.0097	0.1387	0.5
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0077	0.1065	0.1065
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0011	0.0003	0.5
Brugia malayi	Cytochrome P450 family protein	0.0011	0.0003	0.0003
Schistosoma mansoni	voltage-gated potassium channel	0.0015	0.0067	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1387	0.1389
Mycobacterium leprae	putative cytochrome p450	0.0011	0.0003	0.5
Echinococcus multilocularis	voltage gated potassium channel	0.0022	0.0181	0.0181
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0077	0.1065	0.1067
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0097	0.1387	0.1387
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1387	0.1389
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0015	0.0067	0.0067
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.05	0.7871	0.7871
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0097	0.1387	0.1387
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0067	0.0067
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0097	0.1387	0.1387
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0011	0.0003	0.5
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0097	0.1387	0.1389
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0015	0.0067	0.0067
Leishmania major	cytochrome p450-like protein	0.0011	0.0003	0.0213
Loa Loa (eye worm)	hypothetical protein	0.019	0.2886	0.289
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0097	0.1387	0.1387
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0015	0.0067	0.0067
Schistosoma mansoni	hypothetical protein	0.0011	0.0003	0.0003
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0097	0.1387	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0077	0.1065	0.1065
Loa Loa (eye worm)	cytochrome P450	0.0011	0.0003	0.0003
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0011	0.0003	0.5
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0077	0.1065	0.1065
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0901	0.0902
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0015	0.0067	0.0067
Brugia malayi	cytochrome P450	0.0011	0.0003	0.0003
Leishmania major	cytochrome p450-like protein	0.002	0.0144	1
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0097	0.1387	0.1387
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1387	0.1389
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0072	0.0983	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0015	0.0067	0.0067
Schistosoma mansoni	60S ribosomal protein L21	0.0012	0.0017	0.0017
Schistosoma mansoni	voltage-gated potassium channel	0.0022	0.0181	0.0181
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0015	0.0067	0.0067
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0097	0.1387	0.1387
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0011	0.0003	0.5
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0015	0.0067	0.0067
Loa Loa (eye worm)	serotonin transporter b	0.0097	0.1387	0.1389
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0011	0.0003	0.5
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0022	0.0181	0.0181
Schistosoma mansoni	voltage-gated potassium channel	0.0084	0.118	0.118
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0011	0.0003	0.5
Plasmodium falciparum	transporter, putative	0.0097	0.1387	1
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0011	0.0003	0.5
Toxoplasma gondii	hypothetical protein	0.0097	0.1387	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0097	0.1387	0.1387
Brugia malayi	hypothetical protein	0.0097	0.1387	0.1387
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.05	0.7871	0.7883
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0011	0.0003	0.0213
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0011	0.0003	0.5
Echinococcus granulosus	cytochrome P450 2K1	0.0011	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0632	0.9985	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0097	0.1387	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0097	0.1387	0.1387
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0011	0.0003	0.5
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0097	0.1387	0.1387
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1387	0.1389
Onchocerca volvulus		0.0097	0.1387	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0097	0.1387	0.5
Plasmodium vivax	amine transporter, putative	0.0097	0.1387	0.5
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1387	0.1389
Echinococcus granulosus	serotonin transporter	0.0097	0.1387	0.1387
Brugia malayi	Cytochrome P450 family protein	0.0011	0.0003	0.0003
Schistosoma mansoni	voltage-gated potassium channel	0.0084	0.118	0.118
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0097	0.1387	0.1387
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1387	0.1389
Echinococcus multilocularis	sodium and chloride dependent glycine	0.05	0.7871	0.7871
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0097	0.1387	0.1387
Leishmania major	cytochrome p450-like protein	0.0011	0.0003	0.0213
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0097	0.1387	0.1387
Loa Loa (eye worm)	cytochrome P450 family protein	0.002	0.0144	0.0144
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0097	0.1387	0.1387
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0181	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1387	0.1389
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0011	0.0003	0.5
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0011	0.0003	0.0022
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0011	0.0003	0.5
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0097	0.1387	0.1387
Onchocerca volvulus		0.0097	0.1387	0.5
Brugia malayi	Cytochrome P450 family protein	0.002	0.0144	0.0144
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0015	0.0067	0.0067
Schistosoma mansoni	sodium/chloride dependent transporter	0.05	0.7871	0.7871
Loa Loa (eye worm)	cytochrome P450 family protein	0.0011	0.0003	0.0003
Schistosoma mansoni	cytochrome P450	0.0011	0.0003	0.0003
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0097	0.1387	0.1387
Loa Loa (eye worm)	hypothetical protein	0.05	0.7871	0.7883
Plasmodium falciparum	amino acid transporter, putative	0.0097	0.1387	1
Echinococcus granulosus	sodium and chloride dependent glycine	0.05	0.7871	0.7871
Schistosoma mansoni	sodium/chloride dependent transporter	0.0501	0.7886	0.7886
Schistosoma mansoni	voltage-gated potassium channel	0.0012	0.0017	0.0017
Treponema pallidum	sodium- and chloride- dependent transporter	0.0097	0.1387	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.002	0.0144	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0097	0.1387	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1387	0.1389
Loa Loa (eye worm)	hypothetical protein	0.05	0.7871	0.7883
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0097	0.1387	0.1387
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0097	0.1387	0.1389
Loa Loa (eye worm)	cytochrome P450 family protein	0.002	0.0144	0.0144
Loa Loa (eye worm)	CYP4Cod1	0.002	0.0144	0.0144
Echinococcus granulosus	sodium and chloride dependent glycine	0.05	0.7871	0.7871
Echinococcus multilocularis	serotonin transporter	0.0097	0.1387	0.1387
Loa Loa (eye worm)	norepinephrine transporter	0.0097	0.1387	0.1389
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0015	0.0067	0.0067
Schistosoma mansoni	sodium/chloride dependent transporter	0.0097	0.1387	0.1387

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 3.981071706 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference

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: CHEMBL1742173

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1517263