Detailed information for compound 1605297

Basic information

Technical information
  • TDR Targets ID: 1605297
  • Name: 2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)p ropanoic acid
  • MW: 259.661 | Formula: C11H11ClFNO3
  • H donors: 2 H acceptors: 3 LogP: 1.85 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCC(=O)NC(C(=O)O)Cc1ccc(cc1)F
  • InChi: 1S/C11H11ClFNO3/c12-6-10(15)14-9(11(16)17)5-7-1-3-8(13)4-2-7/h1-4,9H,5-6H2,(H,14,15)(H,16,17)
  • InChiKey: OGLQHEOJWVIYAI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(2-chloro-1-oxoethyl)amino]-3-(4-fluorophenyl)propanoic acid
  • 2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propionic acid
  • 2-(2-chloroethanoylamino)-3-(4-fluorophenyl)propanoic acid
  • 67206-19-3
  • MS-0005
  • NSC270561
  • NCI60_002209

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0206 0.1574 0.1568
Schistosoma mansoni isocitrate dehydrogenase 0.0152 0.1137 0.1137
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0152 0.1137 0.1137
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0012 0.0007 0.0006
Loa Loa (eye worm) beta-lactamase 0.0032 0.0172 0.0172
Mycobacterium tuberculosis Probable lipase LipD 0.0032 0.0172 0.0165
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0032 0.0172 0.0172
Mycobacterium tuberculosis Conserved protein 0.0032 0.0172 0.0165
Trypanosoma cruzi trypanothione reductase, putative 0.0012 0.0007 0.0006
Brugia malayi beta-lactamase family protein 0.0032 0.0172 0.0172
Loa Loa (eye worm) hypothetical protein 0.0032 0.0172 0.0172
Mycobacterium tuberculosis Probable hydrolase 0.0032 0.0172 0.0165
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0086 0.061 0.4534
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0152 0.1137 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1248 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.1248 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0032 0.0172 0.0171
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0032 0.0172 0.0172
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0152 0.1137 0.1137
Loa Loa (eye worm) hypothetical protein 0.0032 0.0172 0.0172
Plasmodium falciparum glutathione reductase 0.0034 0.0187 0.018
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0041 0.0245 0.0245
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0152 0.1137 1
Mycobacterium tuberculosis Conserved protein 0.0032 0.0172 0.0165
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0012 0.0007 0.0006
Trypanosoma brucei hypothetical protein, conserved 0.0032 0.0172 0.0171
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0032 0.0172 0.0165
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0041 0.0245 0.0245
Schistosoma mansoni aldehyde dehydrogenase 0.0055 0.0354 0.0354
Toxoplasma gondii aldehyde dehydrogenase 0.0055 0.0354 0.0347
Trichomonas vaginalis esterase, putative 0.0032 0.0172 0.1459
Trichomonas vaginalis D-aminoacylase, putative 0.0032 0.0172 0.1459
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0032 0.0172 0.0172
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0034 0.0187 0.018
Mycobacterium tuberculosis Probable lipase LipE 0.0032 0.0172 0.0165
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1248 1 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0152 0.1137 0.1137
Trypanosoma cruzi hypothetical protein, conserved 0.0032 0.0172 0.0171
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0152 0.1137 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0012 0.0007 0.0006
Loa Loa (eye worm) isocitrate dehydrogenase 0.1248 1 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.1137 0.1137
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.1248 1 1
Plasmodium vivax hypothetical protein, conserved 0.0032 0.0172 0.0165
Trichomonas vaginalis D-aminoacylase, putative 0.0032 0.0172 0.1459
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0012 0.0007 0.0007
Toxoplasma gondii ABC1 family protein 0.0032 0.0172 0.0165
Entamoeba histolytica tartrate dehydrogenase, putative 0.0152 0.1137 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0034 0.0191 0.0191
Trypanosoma brucei trypanothione reductase 0.0034 0.0187 0.0186
Mycobacterium ulcerans aldehyde dehydrogenase 0.0055 0.0354 0.3101
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0032 0.0172 0.0165
Mycobacterium ulcerans aldehyde dehydrogenase 0.0055 0.0354 0.3101
Brugia malayi Cytochrome P450 family protein 0.0011 0.0001 0.0001
Brugia malayi Isocitrate dehydrogenase 0.1248 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0011 0.0001 0.0001
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0152 0.1137 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.1248 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0172 0.0172
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0041 0.0245 0.0245
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0041 0.0245 0.0245
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0012 0.0007 0.0006
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0078 0.054 0.0533
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0032 0.0172 0.1503
Onchocerca volvulus 0.0032 0.0172 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.1248 1 1
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0152 0.1137 0.1137
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0041 0.0245 0.0245
Mycobacterium tuberculosis Probable esterase LipL 0.0032 0.0172 0.0165
Treponema pallidum NADH oxidase 0.0012 0.0007 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0152 0.1137 0.1137
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0012 0.0007 0.0052
Echinococcus granulosus geminin 0.0183 0.1389 0.1389
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0078 0.054 0.0533
Mycobacterium tuberculosis Probable reductase 0.0078 0.054 0.0533
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0012 0.0007 0.0006
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0041 0.0245 0.0245
Echinococcus multilocularis isocitrate dehydrogenase 0.1248 1 1
Brugia malayi Thioredoxin reductase 0.0034 0.0187 0.0187
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.1248 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0012 0.0007 0.0006
Loa Loa (eye worm) CYP4Cod1 0.0011 0.0001 0.0001
Echinococcus multilocularis beta LACTamase domain containing family member 0.0032 0.0172 0.0172
Loa Loa (eye worm) hypothetical protein 0.0032 0.0172 0.0172
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0032 0.0172 0.0172
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0152 0.1137 0.1137
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0012 0.0007 0.0006
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0012 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0032 0.0172 0.0172
Brugia malayi glutathione reductase 0.0034 0.0187 0.0187
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0012 0.0007 0.0006
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0012 0.0007 0.0007
Onchocerca volvulus 0.0032 0.0172 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0032 0.0172 0.1459
Plasmodium vivax glutathione reductase, putative 0.0034 0.0187 0.018
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0055 0.0354 0.0352
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0032 0.0172 0.0165
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0012 0.0007 0.0007
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0152 0.1137 0.1137
Mycobacterium ulcerans lipase LipD 0.0032 0.0172 0.1503
Loa Loa (eye worm) glutathione reductase 0.0034 0.0187 0.0187
Schistosoma mansoni unc-13 (munc13) 0.0152 0.1137 0.1137
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0012 0.0007 0.0006
Echinococcus granulosus beta LACTamase domain containing family member 0.0032 0.0172 0.0172
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0055 0.0354 0.0354
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0078 0.054 0.0533
Leishmania major hypothetical protein, conserved 0.0032 0.0172 0.0171
Loa Loa (eye worm) thioredoxin reductase 0.0034 0.0187 0.0187
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0012 0.0007 0.0006
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0055 0.0354 0.0347
Leishmania major isocitrate dehydrogenase, putative 0.0152 0.1137 0.1136
Mycobacterium ulcerans esterase/lipase LipP 0.0032 0.0172 0.1503
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0041 0.0245 0.0245
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0152 0.1137 0.1137
Leishmania major trypanothione reductase 0.0034 0.0187 0.0186
Plasmodium falciparum thioredoxin reductase 0.0034 0.0187 0.018
Trichomonas vaginalis D-aminoacylase, putative 0.0032 0.0172 0.1459
Plasmodium vivax thioredoxin reductase, putative 0.0034 0.0187 0.018
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.1248 1 1
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0152 0.1137 0.1137
Trypanosoma brucei isocitrate dehydrogenase, putative 0.1248 1 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0078 0.054 0.0533
Brugia malayi Probable isocitrate dehydrogenase 0.0152 0.1137 0.1137
Giardia lamblia NADH oxidase lateral transfer candidate 0.0012 0.0007 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0012 0.0007 0.5
Brugia malayi beta-lactamase 0.0032 0.0172 0.0172
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1248 1 1
Mycobacterium ulcerans beta-lactamase 0.0032 0.0172 0.1503
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0012 0.0007 0.0006
Echinococcus multilocularis geminin 0.0183 0.1389 0.1389
Brugia malayi Probable isocitrate dehydrogenase 0.0152 0.1137 0.1137
Loa Loa (eye worm) cytochrome P450 family protein 0.0011 0.0001 0.0001
Onchocerca volvulus 0.0032 0.0172 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0086 0.061 0.0603
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0078 0.054 0.3808
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0012 0.0007 0.0052
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0012 0.0007 0.0052
Trichomonas vaginalis penicillin-binding protein, putative 0.0032 0.0172 0.1459
Toxoplasma gondii isocitrate dehydrogenase 0.1248 1 1
Mycobacterium tuberculosis Conserved protein 0.0032 0.0172 0.0165
Echinococcus granulosus thioredoxin glutathione reductase 0.0034 0.0191 0.0191
Brugia malayi beta-lactamase family protein 0.0032 0.0172 0.0172
Schistosoma mansoni hypothetical protein 0.0183 0.1389 0.1389
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1248 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0041 0.0245 0.0245
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0041 0.0245 0.0245
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0055 0.0354 0.0354
Mycobacterium tuberculosis Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH) 0.0152 0.1137 0.1131
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1248 1 1
Schistosoma mansoni hypothetical protein 0.0183 0.1389 0.1389
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0078 0.054 0.0533
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0012 0.0007 0.0006
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0012 0.0007 0.0006
Mycobacterium tuberculosis Probable oxidoreductase 0.0086 0.061 0.0603
Toxoplasma gondii thioredoxin reductase 0.0034 0.0187 0.018
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1248 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0055 0.0354 0.3101
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0012 0.0007 0.0006
Loa Loa (eye worm) hypothetical protein 0.0032 0.0172 0.0172
Toxoplasma gondii isocitrate dehydrogenase 0.1248 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0012 0.0007 0.0006
Schistosoma mansoni aldehyde dehydrogenase 0.0055 0.0354 0.0354
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0012 0.0007 0.0006
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0086 0.061 0.0603
Trypanosoma cruzi trypanothione reductase, putative 0.0034 0.0187 0.0186
Mycobacterium ulcerans hypothetical protein 0.0032 0.0172 0.1503
Brugia malayi Cytochrome P450 family protein 0.0011 0.0001 0.0001
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.1248 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.159 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 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 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 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 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 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 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 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the P388 Leukemia 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

Bibliographic References

No literature references available for this target.

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