TDR Targets

Basic information

Technical information

TDR Targets ID: 1397111
Name: (2S)-2-[(11bS)-1,3-diketo-8-methoxy-11b-methy l-6,11-dihydro-5H-imidazo[4,3-a]$b-carbolin-2 -yl]-N-[2-(4-fluorophenyl)ethyl]propionamide
MW: 478.515 | Formula: C26H27FN4O4
H donors: 2 H acceptors: 3 LogP: 3.18 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)NCCc1ccc(cc1)F)C
InChi: 1S/C26H27FN4O4/c1-15(23(32)28-12-10-16-4-6-17(27)7-5-16)31-24(33)26(2)22-19(11-13-30(26)25(31)34)20-14-18(35-3)8-9-21(20)29-22/h4-9,14-15,29H,10-13H2,1-3H3,(H,28,32)/t15-,26-/m0/s1
InChiKey: NZRYVUZCFKOPIU-HAWMADMCSA-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

STOCK1N-54082

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	EYA transcriptional coactivator and phosphatase 2	Starlite/ChEMBL	No references
Homo sapiens	synuclein, alpha (non A4 component of amyloid precursor)	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	eyes absent homolog	Get druggable targets OG5_129664	All targets in OG5_129664
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664
Schistosoma japonicum	ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative	Get druggable targets OG5_129664	All targets in OG5_129664
Brugia malayi	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
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 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.106	0.3201
Loa Loa (eye worm)	cysteine protease	0.0085	0.106	0.106
Trypanosoma cruzi	cruzipain precursor, putative	0.0085	0.106	0.086
Loa Loa (eye worm)	ctsf protein	0.0085	0.106	0.106
Entamoeba histolytica	cysteine proteinase, putative	0.0085	0.106	1
Brugia malayi	Cathepsin L-like precursor	0.0085	0.106	0.106
Schistosoma mansoni	cathepsin F (C01 family)	0.0061	0.0486	0.0486
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0085	0.106	0.3201
Echinococcus multilocularis	cathepsin L cysteine protease	0.0085	0.106	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.106	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.106	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.106	0.3201
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0461	0.0461
Onchocerca volvulus		0.0085	0.106	1
Giardia lamblia	Cathepsin B precursor	0.0159	0.2847	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0085	0.106	0.086
Loa Loa (eye worm)	hypothetical protein	0.0106	0.158	0.158
Echinococcus multilocularis	cysteine protease	0.0085	0.106	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.106	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0085	0.106	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0159	0.2847	0.2847
Echinococcus granulosus	cathepsin l1	0.0061	0.0486	0.0274
Onchocerca volvulus	Cathepsin L homolog	0.0085	0.106	1
Onchocerca volvulus		0.0085	0.106	1
Brugia malayi	hypothetical protein	0.0106	0.158	0.158
Entamoeba histolytica	cysteine protease, putative	0.0085	0.106	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0085	0.106	1
Schistosoma mansoni	hypothetical protein	0.0205	0.3958	0.3958
Echinococcus granulosus	geminin	0.0205	0.3958	0.3823
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0085	0.106	0.3201
Giardia lamblia	Cathepsin B precursor	0.0159	0.2847	0.5
Onchocerca volvulus		0.0085	0.106	1
Brugia malayi	Papain family cysteine protease containing protein	0.005	0.0218	0.0218
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.106	0.3201
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0085	0.106	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0159	0.2847	1
Brugia malayi	Cathepsin L-like precursor	0.0085	0.106	0.106
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0461	0.0461
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.106	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0085	0.106	0.106
Schistosoma mansoni	hypothetical protein	0.0205	0.3958	0.3958
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0486	0.0486
Onchocerca volvulus	Cathepsin F homolog	0.0085	0.106	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.106	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0085	0.106	0.3201
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0159	0.2847	1
Brugia malayi	Cathepsin L-like precursor	0.0085	0.106	0.106
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.106	0.3201
Entamoeba histolytica	cysteine proteinase, putative	0.0085	0.106	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.005	0.0218	0.0218
Echinococcus multilocularis	geminin	0.0205	0.3958	0.3823
Trypanosoma cruzi	cysteine peptidase, putative	0.0085	0.106	0.086
Brugia malayi	Cathepsin L-like precursor	0.0085	0.106	0.106
Echinococcus granulosus	cathepsin l1	0.0085	0.106	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0085	0.106	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0061	0.0486	0.1018
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.106	0.3201
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.005	0.0218	0.0218
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0085	0.106	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.106	0.3201
Echinococcus multilocularis	cathepsin L cysteine protease	0.0085	0.106	0.086
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0061	0.0486	0.0486
Plasmodium vivax	vivapain-2	0.0085	0.106	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.106	0.3201
Toxoplasma gondii	cathepsin B	0.0159	0.2847	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0085	0.106	0.086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.106	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0085	0.106	0.3201
Brugia malayi	Papain family cysteine protease containing protein	0.0085	0.106	0.106
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0486	0.0486
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.106	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.106	0.3201
Plasmodium vivax	vivapain-2	0.0085	0.106	1
Onchocerca volvulus		0.0085	0.106	1
Brugia malayi	cathepsin L-like precursor	0.0061	0.0486	0.0486
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0085	0.106	0.106
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.106	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.106	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0085	0.106	0.106
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0085	0.106	0.3201
Loa Loa (eye worm)	cathepsin B	0.0159	0.2847	0.2847
Brugia malayi	Papain family cysteine protease containing protein	0.005	0.0218	0.0218
Loa Loa (eye worm)	fibroinase	0.0085	0.106	0.106
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0159	0.2847	0.2688
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0061	0.0486	0.1018
Schistosoma mansoni	cathepsin F (C01 family)	0.0085	0.106	0.106
Onchocerca volvulus		0.0085	0.106	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.106	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.106	0.3201
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0159	0.2847	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0085	0.106	0.086
Brugia malayi	Cathepsin L-like precursor	0.0061	0.0486	0.0486
Loa Loa (eye worm)	hypothetical protein	0.0106	0.158	0.158
Schistosoma mansoni	eyes absent homolog	0.0106	0.158	0.158
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0085	0.106	0.3201
Loa Loa (eye worm)	hypothetical protein	0.0085	0.106	0.106
Loa Loa (eye worm)	hypothetical protein	0.006	0.0461	0.0461
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0085	0.106	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0085	0.106	0.3201
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0085	0.106	0.106
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.106	0.3201
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0061	0.0486	0.0274
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.005	0.0218	0.0218
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0085	0.106	1
Onchocerca volvulus	Cathepsin L homolog	0.0085	0.106	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0085	0.106	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.106	0.3201
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0461	0.0461
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0085	0.106	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0085	0.106	0.3201
Echinococcus multilocularis	cysteine protease	0.0085	0.106	0.086
Onchocerca volvulus		0.0085	0.106	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0085	0.106	0.3201
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0085	0.106	0.086
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0486	0.0486
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0085	0.106	0.086
Onchocerca volvulus		0.0085	0.106	1
Brugia malayi	Cathepsin L-like precursor	0.0061	0.0486	0.0486
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0085	0.106	0.3201
Schistosoma mansoni	cathepsin F (C01 family)	0.0085	0.106	0.106
Trypanosoma cruzi	cysteine peptidase, putative	0.0085	0.106	0.086
Entamoeba histolytica	cysteine proteinase, putative	0.0061	0.0486	0.3182
Giardia lamblia	Cathepsin B precursor	0.0159	0.2847	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	8.1995 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)	8.2753 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (binding)	= 10 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)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.0148 uM	PubChem BioAssay. qHTS for Inhibitors of the Phosphatase Activity of Eya2: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845]	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 (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	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: CHEMBL1516432

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 1397111