TDR Targets

Basic information

Technical information

TDR Targets ID: 418890
Name: 3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dih ydropyrazole-2-carbothioamide
MW: 333.811 | Formula: C16H13ClFN3S
H donors: 1 H acceptors: 0 LogP: 3.46 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)C1=NN(C(C1)c1ccc(cc1)Cl)C(=S)N
InChi: 1S/C16H13ClFN3S/c17-12-5-1-11(2-6-12)15-9-14(20-21(15)16(19)22)10-3-7-13(18)8-4-10/h1-8,15H,9H2,(H2,19,22)
InChiKey: MRHSLKWFXGABPK-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

5-(4-chlorophenyl)-3-(4-fluorophenyl)-2-pyrazoline-1-carbothioamide
5-(4-chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydropyrazole-1-carbothioamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Bos taurus	Monoamine oxidase A	Starlite/ChEMBL	References
Bos taurus	Monoamine oxidase B	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	Get druggable targets OG5_130722	All targets in OG5_130722
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	Get druggable targets OG5_130722	All targets in OG5_130722
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	Get druggable targets OG5_130722	All targets in OG5_130722

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Dictyostelium discoideum	amine oxidase	Monoamine oxidase A	527 aa	492 aa	29.9 %
Dictyostelium discoideum	hypothetical protein	Monoamine oxidase A	527 aa	542 aa	21.6 %
Dictyostelium discoideum	hypothetical protein	Monoamine oxidase A	527 aa	546 aa	21.6 %
Brugia malayi	amine oxidase, flavin-containing family protein	Monoamine oxidase A	527 aa	472 aa	21.4 %
Onchocerca volvulus	Mitochondrial fission process protein 1 homolog	Monoamine oxidase B	520 aa	454 aa	21.4 %
Dictyostelium discoideum	hypothetical protein	Monoamine oxidase A	527 aa	552 aa	18.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	cathepsin B	0.0198	0.2446	1
Brugia malayi	calpain family protein 1	0.019	0.2337	0.2807
Echinococcus granulosus	calpain	0.0072	0.0614	0.0742
Plasmodium vivax	hypothetical protein, conserved	0.0051	0.0305	0.4834
Schistosoma mansoni	calpain C (C02 family)	0.0072	0.0614	0.0723
Schistosoma mansoni	Mername-AA248 (C02 family)	0.0072	0.0614	0.0723
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0072	0.0614	0.1462
Brugia malayi	hypothetical protein	0.0051	0.0305	0.035
Echinococcus granulosus	survival motor neuron protein 1	0.024	0.3056	0.3689
Brugia malayi	Muscleblind-like protein	0.0151	0.1773	0.2124
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0305	0.035
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0282	0.0321
Echinococcus multilocularis	calpain	0.0072	0.0614	0.0723
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0305	0.035
Schistosoma mansoni	hypothetical protein	0.0049	0.0282	0.0321
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.019	0.2337	0.2807
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0051	0.0305	0.0006
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0199	0.2462	0.2958
Echinococcus multilocularis	muscleblind protein 1	0.0151	0.1773	0.2124
Plasmodium vivax	hypothetical protein, conserved	0.0051	0.0305	0.4834
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0214	0.2676	0.3217
Echinococcus granulosus	cathepsin b	0.0599	0.8284	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0599	0.8284	1
Trypanosoma brucei	calpain-like protein, putative	0.0072	0.0614	0.1462
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0717	1	1
Brugia malayi	calpain 7	0.0072	0.0614	0.0723
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0667	0.9266	1
Echinococcus granulosus	calpain A	0.0199	0.2462	0.2972
Onchocerca volvulus		0.0243	0.3105	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0051	0.0305	0.5
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0051	0.0305	0.5
Brugia malayi	calpain family protein 1	0.019	0.2337	0.2807
Echinococcus multilocularis	hypothetical protein	0.0072	0.0614	0.0723
Entamoeba histolytica	calpain large subunit domain III containing protein	0.005	0.0301	0.5
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0072	0.0614	0.1462
Trichomonas vaginalis	set domain proteins, putative	0.0243	0.3105	1
Giardia lamblia	Cathepsin B precursor	0.0198	0.2446	0.5
Trypanosoma brucei	calpain-like protein, putative	0.0072	0.0614	0.1462
Plasmodium vivax	calpain, putative	0.0072	0.0614	1
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0051	0.0305	0.4834
Schistosoma mansoni	calpain (C02 family)	0.0072	0.0614	0.0723
Giardia lamblia	Cathepsin B precursor	0.0198	0.2446	0.5
Onchocerca volvulus		0.0051	0.0305	0.0936
Echinococcus multilocularis	survival motor neuron protein 1	0.024	0.3056	0.3677
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1294	0.1545
Brugia malayi	SWIRM domain containing protein	0.0051	0.0305	0.035
Loa Loa (eye worm)	calpain family protein 1	0.019	0.2337	0.2807
Onchocerca volvulus		0.0118	0.1294	0.4136
Loa Loa (eye worm)	hypothetical protein	0.019	0.2337	0.2807
Plasmodium falciparum	protoporphyrinogen oxidase	0.0051	0.0305	0.5
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0072	0.0614	0.0393
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0051	0.0305	0.035
Onchocerca volvulus		0.0049	0.0282	0.086
Trypanosoma brucei	calpain-like protein, putative	0.0072	0.0614	0.1462
Leishmania major	UDP-galactopyranose mutase	0.0051	0.0305	0.0022
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0051	0.0305	0.035
Loa Loa (eye worm)	hypothetical protein	0.0151	0.1773	0.2124
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0072	0.0614	0.0393
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0072	0.0614	0.0393
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0051	0.0305	0.0006
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0198	0.2446	0.2939
Brugia malayi	calpain 5	0.005	0.0301	0.0344
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0305	0.035
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0198	0.2446	1
Echinococcus multilocularis	calpain A	0.0199	0.2462	0.2958
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0072	0.0614	0.0393
Entamoeba histolytica	protein kinase, putative	0.005	0.0301	0.5
Echinococcus granulosus	calpain A	0.0072	0.0614	0.0742
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0051	0.0305	0.4834
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0072	0.0614	0.0393
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0599	0.8284	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0198	0.2446	1
Echinococcus multilocularis		0.0051	0.0305	0.035
Echinococcus multilocularis	muscleblind protein	0.0151	0.1773	0.2124
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0072	0.0614	0.0393
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0072	0.0614	0.1462
Echinococcus multilocularis	calpain family protein 1, d	0.014	0.1607	0.1924
Trypanosoma brucei	antigen, putative	0.0072	0.0614	0.1462
Schistosoma mansoni	amine oxidase	0.0051	0.0305	0.035
Leishmania major	calpain, putative,cysteine peptidase, Clan CA, family C2, putative	0.0072	0.0614	0.1462
Schistosoma mansoni	amine oxidase	0.0051	0.0305	0.035
Echinococcus granulosus	muscleblind protein	0.0151	0.1773	0.214
Loa Loa (eye worm)	hypothetical protein	0.024	0.3056	0.3677
Echinococcus multilocularis	calpain 5	0.0072	0.0614	0.0723
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0051	0.0305	0.035
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0599	0.8284	1
Loa Loa (eye worm)	hypothetical protein	0.0599	0.8284	1
Toxoplasma gondii	histone lysine-specific demethylase	0.0051	0.0305	0.119
Echinococcus multilocularis	cathepsin b	0.0599	0.8284	1
Echinococcus multilocularis	calpain 7 (C02 family)	0.0072	0.0614	0.0723
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0599	0.8284	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0305	0.035
Giardia lamblia	Cathepsin B precursor	0.0198	0.2446	0.5
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0199	0.2462	0.2958
Loa Loa (eye worm)	calpain	0.0072	0.0614	0.0723
Echinococcus granulosus	calpain 7 C02 family	0.0072	0.0614	0.0742
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0305	0.035
Loa Loa (eye worm)	hypothetical protein	0.0151	0.1773	0.2124
Schistosoma mansoni	calpain-7 (C02 family)	0.0072	0.0614	0.0723
Schistosoma mansoni	calpain-7 (C02 family)	0.0072	0.0614	0.0723
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0051	0.0305	0.119
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0072	0.0614	0.0393
Loa Loa (eye worm)	cathepsin B	0.0198	0.2446	0.2939
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0198	0.2446	0.2688
Echinococcus granulosus	cathepsin b	0.0599	0.8284	1
Echinococcus granulosus	calpain 5	0.0072	0.0614	0.0742
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0282	0.0321
Brugia malayi	hypothetical protein	0.024	0.3056	0.3677
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0199	0.2462	0.2972
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0199	0.2462	0.2958
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0051	0.0305	0.5
Loa Loa (eye worm)	calpain 5	0.005	0.0301	0.0344
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0072	0.0614	0.1462
Brugia malayi	cathepsin B-like cysteine proteinase	0.0599	0.8284	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0051	0.0305	0.0369
Loa Loa (eye worm)	hypothetical protein	0.014	0.1607	0.1924
Loa Loa (eye worm)	hypothetical protein	0.0169	0.2023	0.2428
Echinococcus multilocularis	cathepsin b	0.0599	0.8284	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0051	0.0305	0.035
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0016	0.002
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0072	0.0614	0.0393
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0072	0.0614	0.0393
Brugia malayi	amine oxidase, flavin-containing family protein	0.0051	0.0305	0.035
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0051	0.0305	0.0369
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0072	0.0614	0.0393
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0051	0.0305	0.5
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0599	0.8284	1
Brugia malayi	Pre-SET motif family protein	0.0214	0.2676	0.3217
Trypanosoma brucei	calpain-like protein, putative	0.0072	0.0614	0.1462
Loa Loa (eye worm)	calpain family protein 1	0.014	0.1607	0.1924
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0305	0.035

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.006 uM	Inhibition of bovine brain mitochondria MAOA	ChEMBL.	16279769
Ki (binding)	= 0.006 uM	Inhibition of bovine brain mitochondria MAOA	ChEMBL.	16279769
Ki (binding)	= 1 uM	Inhibition of bovine brain mitochondria MAOB	ChEMBL.	16279769
Ki (binding)	= 1 uM	Inhibition of bovine brain mitochondria MAOB	ChEMBL.	16279769
Ratio Ki (binding)	= 0.006	Selectivity index, ratio of Ki for MAOA to Ki for MAOB in bovine brain mitochondria	ChEMBL.	16279769
Ratio Ki (binding)	= 166	Selectivity index, ratio of Ki for MAOB to Ki for MAOA in bovine brain mitochondria	ChEMBL.	16279769

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: CHEMBL427094
PubChem: 11674395

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 418890