Detailed information for compound 330061

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 623.18 | Formula: C33H36ClFN4O3S
  • H donors: 2 H acceptors: 2 LogP: 5.8 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)N1N=C(Sc2ccc(cc2)Cl)C[C@H](C1=O)CC[C@H](NC(=O)[C@@H]1CCNC[C@@H]1c1ccc(cc1)F)C
  • InChi: 1S/C33H36ClFN4O3S/c1-21(37-32(40)29-17-18-36-20-30(29)22-5-9-25(35)10-6-22)3-4-23-19-31(43-28-15-7-24(34)8-16-28)38-39(33(23)41)26-11-13-27(42-2)14-12-26/h5-16,21,23,29-30,36H,3-4,17-20H2,1-2H3,(H,37,40)/t21-,23+,29-,30+/m1/s1
  • InChiKey: HQLXQTOXHLBXLG-PWAOXRIQSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Brugia malayi dihydrofolate reductase family protein 0.0426 0.021 0.0905
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0311 0.0105 0.4349
Echinococcus granulosus tm gpcr rhodopsin 0.1588 0.1267 0.1257
Schistosoma mansoni glycogen phosphorylase 0.1364 0.1063 0.2474
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0394 0.018 0.0169
Onchocerca volvulus 0.0445 0.0226 0.0982
Loa Loa (eye worm) von Willebrand factor type A domain-containing protein 0.0208 0.0011 0.0051
Loa Loa (eye worm) hypothetical protein 0.0208 0.0011 0.0051
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0394 0.018 0.0169
Leishmania major C-8 sterol isomerase-like protein 0.0383 0.017 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0445 0.0226 0.0506
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0394 0.018 0.0169
Loa Loa (eye worm) hypothetical protein 0.2619 0.2204 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0311 0.0105 0.4349
Onchocerca volvulus 0.0375 0.0163 0.0693
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0506 0.0282 0.0637
Echinococcus multilocularis voltage dependent calcium channel subunit 1.119 1 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.4882 0.4262 1
Schistosoma mansoni glycogen phosphorylase 0.059 0.0359 0.0817
Schistosoma mansoni hypothetical protein 0.2629 0.2213 0.5179
Loa Loa (eye worm) serotonin transporter b 0.2619 0.2204 1
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.059 0.0359 1
Toxoplasma gondii hypothetical protein 0.0445 0.0226 1
Entamoeba histolytica glycogen phosphorylase, putative 0.1364 0.1063 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.1364 0.1063 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.0011 0.0051
Schistosoma mansoni sodium/chloride dependent transporter 0.0445 0.0226 0.0506
Treponema pallidum sodium- and chloride- dependent transporter 0.2619 0.2204 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0383 0.017 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0445 0.0226 0.0216
Loa Loa (eye worm) hypothetical protein 0.0208 0.0011 0.0051
Brugia malayi Dihydrofolate reductase 0.0426 0.021 0.0905
Echinococcus multilocularis glycogen phosphorylase 0.1364 0.1063 0.1053
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0445 0.0226 0.0197
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0426 0.021 0.5
Brugia malayi Cache domain containing protein 0.2253 0.1871 0.8484
Echinococcus multilocularis voltage dependent calcium channel 0.0394 0.018 0.0169
Giardia lamblia Glycogen phosphorylase 0.1364 0.1063 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0445 0.0226 0.0216
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0445 0.0226 0.1027
Echinococcus granulosus glycogen phosphorylase 0.1364 0.1063 0.1053
Loa Loa (eye worm) hypothetical protein 0.0208 0.0011 0.0051
Loa Loa (eye worm) hypothetical protein 0.0445 0.0226 0.1027
Echinococcus granulosus glycogen phosphorylase 0.1364 0.1063 0.1053
Loa Loa (eye worm) von Willebrand factor domain-containing protein 0.0208 0.0011 0.0051
Loa Loa (eye worm) hypothetical protein 0.0445 0.0226 0.1027
Loa Loa (eye worm) hypothetical protein 0.2253 0.1871 0.8492
Loa Loa (eye worm) hypothetical protein 0.0208 0.0011 0.0051
Loa Loa (eye worm) hypothetical protein 0.0445 0.0226 0.1027
Echinococcus granulosus sodium and chloride dependent glycine 0.0445 0.0226 0.0216
Loa Loa (eye worm) hypothetical protein 0.0208 0.0011 0.0051
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0445 0.0226 0.0506
Loa Loa (eye worm) hypothetical protein 0.2619 0.2204 1
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0394 0.018 0.0772
Entamoeba histolytica glycogen phosphorylase, putative 0.1364 0.1063 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.0011 0.0051
Loa Loa (eye worm) hypothetical protein 0.0445 0.0226 0.1027
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0394 0.018 0.0398
Echinococcus multilocularis dihydrofolate reductase 0.0426 0.021 0.0199
Loa Loa (eye worm) hypothetical protein 0.0208 0.0011 0.0051
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.2461 0.206 0.4821
Echinococcus granulosus Glycosyl transferase family 35 0.1364 0.1063 0.1053
Loa Loa (eye worm) hypothetical protein 0.0208 0.0011 0.0051
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0445 0.0226 1
Loa Loa (eye worm) CUTiclin-Like family member 0.0208 0.0011 0.0051
Echinococcus granulosus sodium and chloride dependent glycine 0.0445 0.0226 0.0216
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0506 0.0282 0.0637
Echinococcus multilocularis serotonin transporter 0.2619 0.2204 0.2195
Loa Loa (eye worm) solute carrier family 6 member 4 0.2619 0.2204 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0445 0.0226 1
Onchocerca volvulus 0.0445 0.0226 0.0982
Entamoeba histolytica glycogen phosphorylase, putative 0.059 0.0359 0.3303
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0445 0.0226 0.0216
Loa Loa (eye worm) hypothetical protein 0.0208 0.0011 0.0051
Onchocerca volvulus Glycogen phosphorylase homolog 0.1364 0.1063 0.4797
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0445 0.0226 0.0982
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0445 0.0226 0.0506
Schistosoma mansoni sodium/chloride dependent transporter 0.2619 0.2204 0.5158
Entamoeba histolytica glycogen phosphorylase, putative 0.059 0.0359 0.3303
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0445 0.0226 0.0506
Loa Loa (eye worm) calcium channel 0.0394 0.018 0.0819
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0445 0.0226 0.0982
Loa Loa (eye worm) hypothetical protein 0.0394 0.018 0.0819
Onchocerca volvulus 0.0506 0.0282 0.1235
Loa Loa (eye worm) hypothetical protein 0.0208 0.0011 0.0051
Plasmodium vivax amine transporter, putative 0.0445 0.0226 1
Loa Loa (eye worm) hypothetical protein 0.2619 0.2204 1
Brugia malayi Trypsin family protein 0.0506 0.0282 0.1235
Loa Loa (eye worm) norepinephrine transporter 0.2619 0.2204 1
Echinococcus multilocularis glycogen phosphorylase 0.1364 0.1063 0.1053
Echinococcus granulosus voltage dependent calcium channel 0.0394 0.018 0.0169
Loa Loa (eye worm) hypothetical protein 0.0445 0.0226 0.1027
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0445 0.0226 0.0982
Brugia malayi hypothetical protein 0.0445 0.0226 0.0982
Echinococcus multilocularis Glycosyl transferase, family 35 0.1364 0.1063 0.1053
Onchocerca volvulus 0.0445 0.0226 0.0982
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0445 0.0226 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0445 0.0226 0.0216
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0394 0.018 0.0398
Loa Loa (eye worm) hypothetical protein 0.0506 0.0282 0.128
Echinococcus multilocularis voltage dependent calcium channel subunit 0.5089 0.4451 0.4445
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0445 0.0226 0.0506
Trypanosoma brucei C-8 sterol isomerase, putative 0.0383 0.017 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1588 0.1267 0.1257
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0311 0.0105 0.4349
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0394 0.018 0.0169
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0394 0.018 0.0169
Loa Loa (eye worm) hypothetical protein 0.0383 0.017 0.0772
Loa Loa (eye worm) dihydrofolate reductase 0.0426 0.021 0.0951
Schistosoma mansoni sodium/chloride dependent transporter 0.0445 0.0226 0.0506
Loa Loa (eye worm) hypothetical protein 0.0445 0.0226 0.1027
Echinococcus granulosus dihydrofolate reductase 0.0426 0.021 0.0199
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0394 0.018 0.0169
Schistosoma mansoni dihydrofolate reductase 0.0426 0.021 0.0467
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.2619 0.2204 0.5158
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0445 0.0226 0.0216
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0445 0.0226 0.1027
Onchocerca volvulus 0.2619 0.2204 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.0011 0.0051
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0445 0.0226 0.0506
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.059 0.0359 1
Loa Loa (eye worm) hypothetical protein 0.0506 0.0282 0.128
Loa Loa (eye worm) glycogen phosphorylase 0.1364 0.1063 0.4823
Brugia malayi carbohydrate phosphorylase 0.1364 0.1063 0.4797
Echinococcus granulosus voltage dependent calcium channel subunit 0.5089 0.4451 0.4445
Loa Loa (eye worm) hypothetical protein 0.0208 0.0011 0.0051
Echinococcus multilocularis sodium and chloride dependent glycine 0.0445 0.0226 0.0216
Echinococcus granulosus serotonin transporter 0.2619 0.2204 0.2195
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0445 0.0226 0.0982
Chlamydia trachomatis glycogen phosphorylase 0.1364 0.1063 1
Schistosoma mansoni sodium-dependent amino acid transporter 0.0445 0.0226 0.0506
Schistosoma mansoni serine-rich repeat protein 0.2629 0.2213 0.5179
Schistosoma mansoni voltage-gated cation channel 0.0394 0.018 0.0398
Plasmodium vivax hypothetical protein, conserved 0.0445 0.0226 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0383 0.017 0.0725
Plasmodium falciparum transporter, putative 0.0445 0.0226 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0445 0.0226 0.0216
Trichomonas vaginalis glycogen phosphorylase, putative 0.1364 0.1063 1
Loa Loa (eye worm) hypothetical protein 0.0445 0.0226 0.1027
Toxoplasma gondii hypothetical protein 0.0445 0.0226 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.0011 0.0051
Echinococcus multilocularis voltage dependent calcium channel 0.0394 0.018 0.0169
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0445 0.0226 0.0506
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0394 0.018 0.0169
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0445 0.0226 0.0216
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0445 0.0226 0.0506
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0445 0.0226 0.0216
Schistosoma mansoni glycogen phosphorylase 0.1364 0.1063 0.2474
Brugia malayi Sodium:neurotransmitter symporter family protein 0.2619 0.2204 1
Plasmodium falciparum amino acid transporter, putative 0.0445 0.0226 1
Loa Loa (eye worm) CUTiclin family member 0.0208 0.0011 0.0051
Entamoeba histolytica glycogenphosphorylase, putative 0.059 0.0359 0.3303

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2000 nM Effective concentration at human melanocortin 4 receptor in cAMP release assay ChEMBL. 16005624
IC50 (binding) = 1300 nM Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells ChEMBL. 16005624
Max (functional) = 16 % Maximum percentage of cAMP accumulation relative to alpha-MSH at human melanocortin 4 receptor at 10 uM ChEMBL. 16005624

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

1 literature reference was collected for this gene.

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