Detailed information for compound 1627264

Basic information

Technical information
  • TDR Targets ID: 1627264
  • Name: phenylmethyl (4S)-5-(dipentylamino)-4-(1H-ind ole-2-carbonylamino)-5-oxopentanoate
  • MW: 519.675 | Formula: C31H41N3O4
  • H donors: 2 H acceptors: 3 LogP: 6.48 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCN(C(=O)[C@@H](NC(=O)c1cc2c([nH]1)cccc2)CCC(=O)OCc1ccccc1)CCCCC
  • InChi: 1S/C31H41N3O4/c1-3-5-12-20-34(21-13-6-4-2)31(37)27(18-19-29(35)38-23-24-14-8-7-9-15-24)33-30(36)28-22-25-16-10-11-17-26(25)32-28/h7-11,14-17,22,27,32H,3-6,12-13,18-21,23H2,1-2H3,(H,33,36)/t27-/m0/s1
  • InChiKey: AKEVYRPJLADBDC-MHZLTWQESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • phenylmethyl (4S)-5-(dipentylamino)-4-(1H-indole-2-carbonylamino)-5-oxo-pentanoate
  • (4S)-5-(dipentylamino)-4-[(1H-indol-2-yl-oxomethyl)amino]-5-oxopentanoic acid phenylmethyl ester
  • (4S)-5-(diamylamino)-4-(1H-indole-2-carbonylamino)-5-keto-valeric acid benzyl ester
  • phenylmethyl (4S)-5-(dipentylamino)-4-(1H-indol-2-ylcarbonylamino)-5-oxo-pentanoate
  • NSC638068
  • NCI60_012677

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
Echinococcus multilocularis glycine receptor subunit beta 0.033 0.109 0.109
Echinococcus multilocularis glycine receptor subunit beta 0.033 0.109 0.109
Trichomonas vaginalis CMGC family protein kinase 0.1963 1 0.5
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.033 0.109 0.109
Schistosoma mansoni neurotransmitter gated ion channel 0.0178 0.0261 0.0261
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0 0.5
Brugia malayi hypothetical protein 0.0152 0.0121 0.0121
Trypanosoma brucei protein kinase, putative 0.1963 1 1
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.033 0.109 0.109
Schistosoma mansoni serine/threonine protein kinase 0.1963 1 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.0121 0.0121
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Echinococcus granulosus nAChR subunit 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.0152 0.0121 0.0121
Brugia malayi hypothetical protein 0.0544 0.2257 0.2257
Loa Loa (eye worm) ACC-1 protein 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.0152 0.0121 0.0121
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0152 0.0121 0.0121
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0152 0.0121 0.0121
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.033 0.109 0.109
Echinococcus granulosus glycine receptor subunit beta 0.033 0.109 0.109
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.033 0.109 0.109
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0178 0.0261 0.0261
Entamoeba histolytica hypothetical protein 0.0178 0.0261 0.5
Loa Loa (eye worm) hypothetical protein 0.0178 0.0261 0.0261
Onchocerca volvulus 0.0152 0.0121 0.1115
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.033 0.109 0.109
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.033 0.109 0.109
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.033 0.109 0.109
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.0178 0.0261 0.0261
Onchocerca volvulus 0.033 0.109 1
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.033 0.109 0.109
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.033 0.109 0.109
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.033 0.109 0.109
Trichomonas vaginalis CMGC family protein kinase 0.1963 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.1963 1 1
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Giardia lamblia Kinase, CMGC MAPK 0.1963 1 0.5
Echinococcus granulosus nAChR subunit 0.0178 0.0261 0.0261
Loa Loa (eye worm) acetylcholine receptor protein 0.0152 0.0121 0.0121
Loa Loa (eye worm) LGC-31 protein 0.033 0.109 0.109
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.0152 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.0178 0.0261 0.0261
Trichomonas vaginalis CMGC family protein kinase 0.1963 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0152 0.0121 0.0121
Brugia malayi hypothetical protein 0.0152 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.0152 0.0121 0.0121
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.033 0.109 0.109
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.033 0.109 0.109
Onchocerca volvulus 0.033 0.109 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.1963 1 1
Brugia malayi hypothetical protein 0.0152 0.0121 0.0121
Schistosoma mansoni acetylcholine receptor-related 0.0152 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.0152 0.0121 0.0121
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0152 0.0121 0.0121
Echinococcus granulosus glycine receptor subunit beta 0.033 0.109 0.109
Mycobacterium ulcerans thymidylate synthase 0.013 0 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.0152 0.0121 0.0121
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.0152 0.0121 0.0121
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.033 0.109 0.109
Brugia malayi Cation transporter family protein 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.0152 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Schistosoma mansoni nAChR subunit 0.033 0.109 0.109
Onchocerca volvulus 0.033 0.109 1
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.033 0.109 0.109
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.033 0.109 0.109
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0178 0.0261 0.0261
Loa Loa (eye worm) hypothetical protein 0.0178 0.0261 0.0261
Loa Loa (eye worm) GABA receptor subunit 0.0178 0.0261 0.0261
Schistosoma mansoni nAChR subunit 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.0152 0.0121 0.0121
Echinococcus multilocularis gamma aminobutyric acid receptor subunit 0.0152 0.0121 0.0121
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.033 0.109 0.109
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.1963 1 1
Loa Loa (eye worm) hypothetical protein 0.0178 0.0261 0.0261
Loa Loa (eye worm) hypothetical protein 0.0152 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Brugia malayi hypothetical protein 0.0152 0.0121 0.0121
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.033 0.109 0.109
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0183 0.0289 0.5
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.033 0.109 0.109
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.033 0.109 0.109
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1963 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1963 1 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.033 0.109 0.109
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0178 0.0261 0.0261
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.033 0.109 0.109
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0178 0.0261 0.0261
Onchocerca volvulus 0.0178 0.0261 0.2392
Echinococcus granulosus glycine receptor subunit alpha 1 0.033 0.109 0.109
Schistosoma mansoni nAChR subunit 0.033 0.109 0.109
Echinococcus multilocularis glycine receptor subunit alpha 1 0.033 0.109 0.109
Echinococcus granulosus gamma aminobutyric acid receptor subunit 0.0152 0.0121 0.0121
Schistosoma mansoni acetylcholine receptor subunit beta 0.0152 0.0121 0.0121
Schistosoma mansoni nAChR subunit 0.033 0.109 0.109
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.033 0.109 0.109
Onchocerca volvulus 0.0152 0.0121 0.1115
Onchocerca volvulus 0.033 0.109 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.1963 1 1
Brugia malayi sulfakinin receptor protein 0.0544 0.2257 0.2257
Echinococcus multilocularis mitogen activated protein kinase 0.1963 1 1
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.033 0.109 0.109
Onchocerca volvulus 0.033 0.109 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.033 0.109 0.109
Schistosoma mansoni neurotransmitter gated ion channel 0.0152 0.0121 0.0121
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.1963 1 1
Loa Loa (eye worm) hypothetical protein 0.0178 0.0261 0.0261
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.033 0.109 0.109
Brugia malayi hypothetical protein 0.0152 0.0121 0.0121
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.1963 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0 0.5
Onchocerca volvulus 0.0178 0.0261 0.2392
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Brugia malayi Neuronal acetylcholine receptor protein, alpha-2 chain precursor 0.0152 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.033 0.109 0.109
Echinococcus multilocularis nicotinic acetylcholine receptor subunit type 0.0152 0.0121 0.0121
Echinococcus multilocularis nAChR subunit 0.033 0.109 0.109
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Schistosoma mansoni nAChR subunit 0.0152 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Echinococcus multilocularis mitogen activated protein kinase 3 0.1963 1 1
Loa Loa (eye worm) neuronal acetylcholine receptor protein 0.0152 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.033 0.109 0.109
Onchocerca volvulus 0.033 0.109 1
Schistosoma mansoni neurotransmitter gated ion channel 0.0152 0.0121 0.0121
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.1963 1 1
Loa Loa (eye worm) hypothetical protein 0.0178 0.0261 0.0261
Brugia malayi excitatory GABA receptor EXP-1A 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.0544 0.2257 0.2257
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.033 0.109 0.109
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.0289 0.5
Brugia malayi Cation transporter family protein 0.033 0.109 0.109
Echinococcus granulosus mitogen activated protein kinase 3 0.1963 1 1
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.033 0.109 0.109
Echinococcus granulosus mitogen activated protein kinase 0.1963 1 1
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Brugia malayi Cation transporter family protein 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Loa Loa (eye worm) ACC-1 protein 0.033 0.109 0.109
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.033 0.109 0.109
Schistosoma mansoni nAChR subunit 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0152 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.0152 0.0121 0.0121
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.033 0.109 0.109
Brugia malayi Acetylcholine receptor protein, alpha-like chain 1 precursor 0.0152 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.0152 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.0178 0.0261 0.0261
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.033 0.109 0.109
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.033 0.109 0.109
Trichomonas vaginalis CMGC family protein kinase 0.1963 1 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.033 0.109 0.109
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0152 0.0121 0.0121
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.033 0.109 0.109
Schistosoma mansoni nAChR subunit 0.0152 0.0121 0.0121
Schistosoma mansoni nAChR subunit 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.033 0.109 0.109
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0178 0.0261 0.0261
Onchocerca volvulus 0.0152 0.0121 0.1115
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.033 0.109 0.109
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0152 0.0121 0.0121
Echinococcus multilocularis nAChR subunit 0.0178 0.0261 0.0261
Onchocerca volvulus Putative nachr subunit 0.033 0.109 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.0121 0.0121
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.033 0.109 0.109
Schistosoma mansoni nAChR subunit 0.033 0.109 0.109
Echinococcus multilocularis glycine receptor subunit alpha 1 0.033 0.109 0.109
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0152 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.033 0.109 0.109
Echinococcus multilocularis glycine receptor subunit alpha 1 0.033 0.109 0.109
Loa Loa (eye worm) hypothetical protein 0.0178 0.0261 0.0261
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0178 0.0261 0.0261
Loa Loa (eye worm) hypothetical protein 0.033 0.109 0.109

Activities

Activity type Activity value Assay description Source 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 ACHN 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 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 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 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 MALME-3M Melanoma 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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