TDR Targets

Basic information

Technical information

TDR Targets ID: 1303297
Name: 2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-m ethanoisoindol-2-yl)-N-pyridin-3-ylpropanamid e
MW: 311.335 | Formula: C17H17N3O3
H donors: 1 H acceptors: 4 LogP: 0.5 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(N1C(=O)C2C(C1=O)C1CC2C=C1)C)Nc1cccnc1
InChi: 1S/C17H17N3O3/c1-9(15(21)19-12-3-2-6-18-8-12)20-16(22)13-10-4-5-11(7-10)14(13)17(20)23/h2-6,8-11,13-14H,7H2,1H3,(H,19,21)
InChiKey: FUFFUWWYBZPBKF-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

MLS000043007
SMR000019434
EU-0046471

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	No references
Homo sapiens	aldehyde dehydrogenase 1 family, member A1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania major	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania infantum	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Neospora caninum	hypothetical protein	Get druggable targets OG5_126638	All targets in OG5_126638
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	Aldehyde dehydrogenase X, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Retinal dehydrogenase 1, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania donovani	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania mexicana	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Toxoplasma gondii	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	Aldehyde dehydrogenase, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania braziliensis	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania braziliensis	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %
Mycobacterium tuberculosis	Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1	aldehyde dehydrogenase 1 family, member A1	501 aa	456 aa	33.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0073	0.0754	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0047	0.0374	0.1164
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0233	0.3051	0.7403
Brugia malayi	Latrophilin receptor protein 2	0.0142	0.1745	0.1745
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0136	0.1663	0.518
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.0754	0.1828
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0136	0.1663	0.518
Brugia malayi	MH2 domain containing protein	0.0236	0.31	0.31
Plasmodium falciparum	ataxin-2 like protein, putative	0.0075	0.0776	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0034	0.0181	0.0565
Onchocerca volvulus		0.0715	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0136	0.1663	0.518
Echinococcus multilocularis	isocitrate dehydrogenase	0.0047	0.0374	0.1164
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0136	0.1663	0.4036
Plasmodium vivax	ataxin-2 like protein, putative	0.0075	0.0776	1
Schistosoma mansoni	hypothetical protein	0.0142	0.1745	0.4234
Schistosoma mansoni	hypothetical protein	0.0307	0.4122	1
Onchocerca volvulus		0.0613	0.8527	0.8527
Plasmodium falciparum	ataxin-2 like protein, putative	0.0075	0.0776	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0136	0.1663	0.1663
Brugia malayi	hypothetical protein	0.0071	0.0723	0.0723
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0142	0.1745	0.1745
Entamoeba histolytica	hypothetical protein	0.0071	0.0723	0.5
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0776	0.0776
Entamoeba histolytica	hypothetical protein	0.0071	0.0723	0.5
Schistosoma mansoni	hypothetical protein	0.0034	0.0181	0.044
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0047	0.0374	0.1164
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0073	0.0754	0.2347
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0071	0.0723	0.2251
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0071	0.0723	0.2251
Trypanosoma cruzi	PAB1-binding protein , putative	0.0075	0.0776	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0142	0.1745	0.5435
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0449	0.6169	0.6169
Trypanosoma brucei	PAB1-binding protein , putative	0.0075	0.0776	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0142	0.1745	0.5435
Brugia malayi	Isocitrate dehydrogenase	0.0047	0.0374	0.0374
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0073	0.0754	0.9431
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0047	0.0374	0.1164
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.0754	0.5
Leishmania major	hypothetical protein, conserved	0.0075	0.0776	1
Echinococcus granulosus	GPCR family 2	0.0142	0.1745	0.5435
Schistosoma mansoni	hypothetical protein	0.0142	0.1745	0.4234
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0047	0.0374	0.0374
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0136	0.1663	0.518
Loa Loa (eye worm)	transcription factor SMAD2	0.0236	0.31	0.31
Loa Loa (eye worm)	hypothetical protein	0.0613	0.8527	0.8527
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0142	0.1745	0.1745
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0136	0.1663	0.1663
Loa Loa (eye worm)	hypothetical protein	0.0307	0.4122	0.4122
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0047	0.0374	0.1164
Entamoeba histolytica	hypothetical protein	0.0071	0.0723	0.5
Loa Loa (eye worm)	hypothetical protein	0.0449	0.6169	0.6169
Brugia malayi	hypothetical protein	0.0613	0.8527	0.8527
Entamoeba histolytica	hypothetical protein	0.0071	0.0723	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0071	0.0723	0.1754
Toxoplasma gondii	aldehyde dehydrogenase	0.0073	0.0754	0.9431
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0136	0.1663	0.4036
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.0754	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0244	0.3211	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0244	0.3211	0.3211
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0136	0.1663	0.4036
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0142	0.1745	0.5435
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0047	0.0374	0.1164
Trypanosoma cruzi	PAB1-binding protein , putative	0.0075	0.0776	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0073	0.0754	0.2347
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0449	0.6169	0.6169
Brugia malayi	hypothetical protein	0.0075	0.0776	0.0776
Brugia malayi	hypothetical protein	0.0048	0.0394	0.0394
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0034	0.0181	0.0565
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0244	0.3211	1
Loa Loa (eye worm)	pax transcription factor protein 2	0.0715	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.0754	0.1828
Echinococcus multilocularis	GPCR, family 2	0.0142	0.1745	0.5435
Brugia malayi	latrophilin 2 splice variant baaae	0.0307	0.4122	0.4122
Schistosoma mansoni	hypothetical protein	0.0142	0.1745	0.4234
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0449	0.6169	0.6169
Brugia malayi	isocitrate dehydrogenase	0.0047	0.0374	0.0374
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.0754	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0142	0.1745	0.5435
Schistosoma mansoni	hypothetical protein	0.0142	0.1745	0.4234
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0047	0.0374	0.0907
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1745	0.1745
Loa Loa (eye worm)	MH2 domain-containing protein	0.0236	0.31	0.31
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0244	0.3211	0.3211
Toxoplasma gondii	LsmAD domain-containing protein	0.0075	0.0776	1
Schistosoma mansoni	hypothetical protein	0.0071	0.0723	0.1754

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-cyp2c9 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-cyp1a2 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-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 12.58925412 uM	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
Potency (functional)	0.1312 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1410872

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1303297