TDR Targets

Basic information

Technical information

TDR Targets ID: 1330007
Name: MLS001012308
MW: 238.284 | Formula: C15H14N2O
H donors: 0 H acceptors: 0 LogP: 1.97 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: O1CCN(CC1)C1=Nc2c3c1cccc3ccc2
InChi: 1S/C15H14N2O/c1-3-11-4-2-6-13-14(11)12(5-1)15(16-13)17-7-9-18-10-8-17/h1-6H,7-10H2
InChiKey: ZAFFOYFXCGQCEV-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

SMR000425146
2-Morpholin-4-yl-benzo[cd]indole
BAS 01269367
STOCK1S-46243
ZINC00127455

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Caenorhabditis elegans	Protein GLD-1	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Giardia intestinalis	Putative fructose-1,6-bisphosphate aldolase	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Treponema pallidum	fructose-bisphosphate aldolase	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Giardia lamblia	Fructose-bisphosphate aldolase	Get druggable targets OG5_129214	All targets in OG5_129214
Loa Loa (eye worm)	tumor suppressor	Get druggable targets OG5_170288	All targets in OG5_170288
Brugia malayi	tumor suppressor.	Get druggable targets OG5_170288	All targets in OG5_170288
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	Get druggable targets OG5_129214	All targets in OG5_129214

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	25.8 %
Candida albicans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	358 aa	22.6 %
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	25.5 %
Candida albicans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	358 aa	22.6 %
Mycobacterium ulcerans	fructose-bisphosphate aldolase	Putative fructose-1,6-bisphosphate aldolase	323 aa	361 aa	26.9 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	MH2 domain-containing protein	0.0068	0.0225	0.0316
Echinococcus multilocularis	geminin	0.0205	0.1241	0.1231
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0066	0.0211	0.0296
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.025	0.1574	1
Schistosoma mansoni	transcription factor LCR-F1	0.0218	0.1338	0.1328
Schistosoma mansoni	smad	0.0068	0.0225	0.0214
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0172	0.1002	0.6337
Echinococcus granulosus	GPCR family 2	0.0066	0.0211	0.0199
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0208	0.1267	0.1782
Loa Loa (eye worm)	MH2 domain-containing protein	0.0995	0.711	1
Brugia malayi	MH2 domain containing protein	0.0068	0.0225	0.0316
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.2342	0.6796
Plasmodium vivax	SET domain protein, putative	0.0063	0.019	1
Loa Loa (eye worm)	tumor suppressor	0.0388	0.2605	0.3663
Schistosoma mansoni	smad1 5 8 and	0.0068	0.0225	0.0214
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0068	0.0225	0.0214
Schistosoma mansoni	hypothetical protein	0.0066	0.0211	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0063	0.019	0.0268
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0218	0.1338	0.1328
Brugia malayi	beta-lactamase	0.0039	0.0012	0.0016
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0066	0.0211	0.0199
Brugia malayi	MH2 domain containing protein	0.0995	0.711	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0353	0.2342	0.5
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0063	0.019	1
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0012	0.5
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0172	0.1002	1
Brugia malayi	beta-lactamase family protein	0.0039	0.0012	0.0016
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0181	0.0255
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0063	0.019	0.0179
Brugia malayi	Smad1	0.0068	0.0225	0.0316
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0012	0.0016
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0218	0.1338	0.1328
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0063	0.019	0.0179
Brugia malayi	MH1 domain containing protein	0.0068	0.0225	0.0316
Treponema pallidum	fructose-bisphosphate aldolase	0.0353	0.2342	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0181	0.0255
Schistosoma mansoni	hypothetical protein	0.0205	0.1241	0.1231
Trichomonas vaginalis	set domain proteins, putative	0.0501	0.3441	1
Leishmania major	hypothetical protein, conserved	0.0039	0.0012	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.0063	0.019	0.0179
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0353	0.2342	1
Brugia malayi	Pre-SET motif family protein	0.0063	0.019	0.0268
Echinococcus multilocularis	smad	0.0068	0.0225	0.0214
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0063	0.019	0.0179
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0063	0.019	0.0179
Echinococcus granulosus	Smad4	0.0068	0.0225	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0012	0.0016
Brugia malayi	hypothetical protein	0.0218	0.1338	0.1882
Loa Loa (eye worm)	hypothetical protein	0.0142	0.0778	0.1094
Brugia malayi	RNA binding protein	0.0062	0.0181	0.0255
Brugia malayi	MH1 domain containing protein	0.0068	0.0225	0.0316
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0181	0.0255
Schistosoma mansoni	Smad4	0.0068	0.0225	0.0214
Echinococcus granulosus	smad	0.0068	0.0225	0.0214
Schistosoma mansoni	hypothetical protein	0.0142	0.0778	0.0767
Schistosoma mansoni	hypothetical protein	0.0066	0.0211	0.0199
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0208	0.1267	0.1782
Brugia malayi	Pre-SET motif family protein	0.044	0.2989	0.4204
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.2342	0.6796
Schistosoma mansoni	hypothetical protein	0.0066	0.0211	0.0199
Echinococcus granulosus	tumor protein p63	0.0697	0.4899	0.4893
Echinococcus multilocularis	GPCR, family 2	0.0066	0.0211	0.0199
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0181	0.017
Brugia malayi	latrophilin 2 splice variant baaae	0.0142	0.0778	0.1094
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0012	0.5
Brugia malayi	beta-lactamase family protein	0.0039	0.0012	0.0016
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0063	0.019	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0208	0.1267	0.1782
Schistosoma mansoni	smad1 5 8 and	0.0068	0.0225	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0012	0.0016
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0012	0.0016
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.2342	0.6796
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0063	0.019	0.0179
Loa Loa (eye worm)	MH1 domain-containing protein	0.0068	0.0225	0.0316
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.044	0.2989	0.4204
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0208	0.1267	0.1782
Echinococcus granulosus	mothers against decapentaplegic 5	0.0068	0.0225	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0012	0.0016
Brugia malayi	tumor suppressor.	0.0388	0.2605	0.3663
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0012	0.0016
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0066	0.0211	0.0199
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0066	0.0211	0.0199
Schistosoma mansoni	microtubule-associated protein tau	0.1385	1	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0068	0.0225	0.0214
Brugia malayi	Latrophilin receptor protein 2	0.0066	0.0211	0.0296
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0479	0.0674
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0012	0.0016
Loa Loa (eye worm)	transcription factor SMAD2	0.0995	0.711	1
Echinococcus granulosus	geminin	0.0205	0.1241	0.1231
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0066	0.0211	0.0296
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0181	0.017
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0211	0.0296
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0066	0.0211	0.0199
Echinococcus multilocularis	tumor protein p63	0.0697	0.4899	0.4893
Echinococcus multilocularis	microtubule associated protein 2	0.1385	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.2342	0.6796
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0068	0.0225	0.0214
Schistosoma mansoni	cellular tumor antigen P53	0.0102	0.0479	0.0468
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0012	0.0016
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0181	0.017
Onchocerca volvulus		0.0063	0.019	0.0521
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0172	0.1002	1
Onchocerca volvulus		0.0501	0.3441	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0012	0.0016
Brugia malayi	MH2 domain containing protein	0.0068	0.0225	0.0316
Schistosoma mansoni	hypothetical protein	0.0066	0.0211	0.0199
Schistosoma mansoni	hypothetical protein	0.0205	0.1241	0.1231
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0181	0.017
Schistosoma mansoni	hypothetical protein	0.0218	0.1338	0.1328
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0181	0.017
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.2342	0.6796
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0353	0.2342	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0012	0.5
Brugia malayi	TAR-binding protein	0.0062	0.0181	0.0255
Loa Loa (eye worm)	Smad1	0.0068	0.0225	0.0316
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0068	0.0225	0.0214
Echinococcus multilocularis	Smad4	0.0068	0.0225	0.0214
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.2342	0.6796
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0181	0.0255
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.2342	0.6796
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0353	0.2342	0.6796
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0181	0.017
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0061	0.0173	0.0162
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0181	0.017
Onchocerca volvulus		0.0102	0.0479	0.1364
Schistosoma mansoni	smad1 5 8 and	0.0068	0.0225	0.0214

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8.439 uM	PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]	ChEMBL.	No reference
IC50 (binding)	= 29.228 um	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]	ChEMBL.	No reference
Potency (functional)	2.2387 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 3.5397 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]	ChEMBL.	No reference
Potency (functional)	6.5131 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.5733 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)	17.7828 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	28.1838 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262]	ChEMBL.	No reference
Potency (functional)	67.4555 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Homo sapiens	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: CHEMBL1470560

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 1330007