TDR Targets

Basic information

Technical information

TDR Targets ID: 1650268
Name: (1S,2S)-1-[2-(1,3-benzodioxol-5-yl)ethynyl]-2 -[[(1S)-1-phenylethyl]amino]cyclopentan-1-ol
MW: 349.423 | Formula: C22H23NO3
H donors: 2 H acceptors: 1 LogP: 3.48 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H](c1ccccc1)N[C@H]1CCC[C@]1(O)C#Cc1ccc2c(c1)OCO2
InChi: 1S/C22H23NO3/c1-16(18-6-3-2-4-7-18)23-21-8-5-12-22(21,24)13-11-17-9-10-19-20(14-17)26-15-25-19/h2-4,6-7,9-10,14,16,21,23-24H,5,8,12,15H2,1H3/t16-,21-,22-/m0/s1
InChiKey: AFOLPEJVKYBYSX-SSKFGXFMSA-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

(1S,2S)-1-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-[[(1S)-1-phenylethyl]amino]-1-cyclopentanol
NSC698192
NCI60_035138

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0024	0.0082	0.7398
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0055	0.0055
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0007	0.0005	0.0005
Brugia malayi	AMP-binding enzyme family protein	0.0007	0.0005	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0005	0.0005
Echinococcus granulosus	caspase 2	0.0031	0.0111	0.0106
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.0162	0.0157
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0082	0.0082
Echinococcus granulosus	expressed conserved protein	0.0091	0.0386	0.0381
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0055	0.0055
Echinococcus granulosus	inositol monophosphatase 1	0.0038	0.0143	0.0138
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.005	0.3972
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0007	0.0005	0.0374
Brugia malayi	Muscleblind-like protein	0.0148	0.064	0.064
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0031	0.0111	0.0106
Loa Loa (eye worm)	oxidoreductase	0.0007	0.0005	0.0005
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.0143	0.8798
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.0143	0.8798
Echinococcus granulosus	apoptotic protease activating factor 1	0.0031	0.0111	0.0106
Loa Loa (eye worm)	inositol-1	0.0038	0.0143	0.0143
Brugia malayi	AMP-binding enzyme family protein	0.0007	0.0005	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0055	0.0055
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.0162	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0082	0.0082
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0143	0.0138
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0007	0.0005	0.0357
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0082	0.5587
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0672	0.3007	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.064	0.0641
Schistosoma mansoni	hypothetical protein	0.0024	0.0082	0.0077
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0082	0.0082
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0055	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0082	0.0082
Brugia malayi	AMP-binding enzyme family protein	0.0007	0.0005	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0162	0.0162
Schistosoma mansoni	hypothetical protein	0.0031	0.0111	0.0106
Brugia malayi	Niemann-Pick C1 protein precursor	0.0097	0.0413	0.0413
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0082	0.5587
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0082	0.0082
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0038	0.0143	0.3381
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0007	0.0005	0.0357
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0162	1
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0055	1
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0007	0.0005	0.0357
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0007	0.0005	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0005	0.0005
Schistosoma mansoni	hypothetical protein	0.0172	0.0752	0.0747
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0055	0.0055
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.005	0.3972
Schistosoma mansoni	hypothetical protein	0.004	0.0155	0.015
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0082	0.5587
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0005	0.0357
Echinococcus multilocularis	geminin	0.0172	0.0752	0.0747
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0082	0.5587
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.005	0.3972
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0038	0.0143	0.5
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.0082	0.1889
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0082	0.6544
Schistosoma mansoni	hypothetical protein	0.0172	0.0752	0.0747
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0082	0.5587
Onchocerca volvulus		0.0007	0.0005	0.048
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0082	0.6544
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0082	0.5587
Echinococcus multilocularis	muscleblind protein 1	0.0148	0.064	0.0635
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0097	0.0413	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.0055	0.3588
Echinococcus multilocularis	protein patched	0.0042	0.0162	0.0157
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0038	0.0143	1
Echinococcus multilocularis	caspase 2	0.0031	0.0111	0.0106
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.0055	1
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0007	0.0005	0.0357
Schistosoma mansoni	hypothetical protein	0.004	0.0155	0.015
Schistosoma mansoni	protein kinase	0.222	1	1
Brugia malayi	CHE-14 protein	0.0042	0.0162	0.0162
Echinococcus multilocularis	Niemann Pick C1 protein	0.0097	0.0413	0.0407
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0082	0.6416
Echinococcus multilocularis	protein dispatched 1	0.0048	0.0188	0.0183
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0082	0.5587
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0143	0.0459
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0082	0.1889
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0034	0.0125	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0082	0.5587
Trichomonas vaginalis	inositol monophosphatase, putative	0.0038	0.0143	0.8798
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.2217	0.9985	1
Echinococcus multilocularis	muscleblind protein	0.0148	0.064	0.0635
Loa Loa (eye worm)	hypothetical protein	0.0668	0.2992	0.2997
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0055	0.433
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0007	0.0005	0.0976
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0007	0.0005	0.0357
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0007	0.0005	0.0357
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0034	0.0125	1
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.222	1	1
Loa Loa (eye worm)	STE/STE11/ASK protein kinase	0.0672	0.3007	0.3012
Schistosoma mansoni	protein kinase	0.222	1	1
Onchocerca volvulus		0.0007	0.0005	0.048
Onchocerca volvulus		0.0007	0.0005	0.048
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0082	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0413	0.0413
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0143	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.064	0.0641
Echinococcus multilocularis	expressed conserved protein	0.0091	0.0386	0.0381
Echinococcus granulosus	geminin	0.0172	0.0752	0.0747
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0007	0.0005	0.0374
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0082	0.5587
Echinococcus multilocularis	inositol monophosphatase 1	0.0038	0.0143	0.0138
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0007	0.0005	0.0005
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0082	0.6416
Echinococcus multilocularis	Niemann Pick C1 protein	0.0139	0.0601	0.0596
Schistosoma mansoni	hypothetical protein	0.004	0.0155	0.015
Brugia malayi	AMP-binding enzyme family protein	0.0007	0.0005	0.0005
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0099	0.0419	0.0414
Echinococcus granulosus	Niemann Pick C1 protein	0.0139	0.0601	0.0596
Schistosoma mansoni	patched 1	0.0042	0.0162	0.0157
Onchocerca volvulus	Cell death protein 3 homolog	0.0031	0.0111	1
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.222	1	1
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0143	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0143	0.0459
Echinococcus granulosus	muscleblind protein	0.0148	0.064	0.0635
Echinococcus granulosus	Niemann Pick C1 protein	0.0097	0.0413	0.0407
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0143	0.0138
Onchocerca volvulus		0.0031	0.0111	1
Brugia malayi	hypothetical protein	0.0031	0.0111	0.0111
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0038	0.0143	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0111	0.0111
Brugia malayi	Inositol-1	0.0038	0.0143	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0111	0.0111
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0005	0.0357
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0007	0.0005	0.0005
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0672	0.3007	1
Toxoplasma gondii	propionate-CoA ligase	0.0007	0.0005	0.0374
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0005	0.0357
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.0162	0.0157
Onchocerca volvulus		0.0007	0.0005	0.048
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0055	0.0055
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0007	0.0005	0.0005
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.0007	0.0005	0.0976
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0082	0.1889
Brugia malayi	Cell death protein 3 precursor	0.0031	0.0111	0.0111
Schistosoma mansoni	caspase-7 (C14 family)	0.0031	0.0111	0.0106
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0082	0.5587
Schistosoma mansoni	hypothetical protein	0.004	0.0155	0.015
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0082	0.5587
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.005	0.3972
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0204	0.0205
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0005	0.0357

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.924	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.646	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.602	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.602	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.602	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.602	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.602	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	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: CHEMBL2002440

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 1650268