Detailed information for compound 1190966

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 586.112 | Formula: C32H38ClF2N3O3
  • H donors: 0 H acceptors: 2 LogP: 4.65 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCC(N1C[C@H]([C@@H](C1)c1ccc(cc1F)F)C(=O)N1CCC2(CC1)O[C@@H](c1c2cc(Cl)c(c1)C)C(C#N)(C)C)C
  • InChi: 1S/C32H38ClF2N3O3/c1-19-12-23-26(14-27(19)33)32(41-29(23)31(3,4)18-36)8-10-37(11-9-32)30(39)25-16-38(20(2)17-40-5)15-24(25)22-7-6-21(34)13-28(22)35/h6-7,12-14,20,24-25,29H,8-11,15-17H2,1-5H3/t20?,24-,25+,29-/m0/s1
  • InChiKey: DSVBYGCIHQONRH-SPQMHFOWSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens melatonin receptor 1B Starlite/ChEMBL References
Homo sapiens melanocortin 4 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein melatonin receptor 1B 362 aa 329 aa 18.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni immunophilin 0.0051 0.0577 0.1041
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0192 0.3529 0.6367
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0034 0.0221 0.0393
Echinococcus multilocularis calpain 0.0034 0.0221 0.0399
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0288 0.5542 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0257 0.0291
Loa Loa (eye worm) hypothetical protein 0.0091 0.1416 0.162
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0192 0.3529 0.4042
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0384 0.0131
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0095 0.1492 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0061 0.0772 0.1393
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0192 0.3529 0.4042
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0051 0.0577 1
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0384 0.0688
Trypanosoma brucei antigen, putative 0.0034 0.0221 0.1462
Leishmania major peptidylprolyl isomerase-like protein 0.0051 0.0577 0.3853
Brugia malayi cathepsin B-like cysteine proteinase 0.0288 0.5542 0.6351
Echinococcus granulosus histone lysine methyltransferase setb 0.0063 0.0821 0.1481
Onchocerca volvulus 0.0057 0.0692 0.0447
Echinococcus granulosus geminin 0.017 0.3073 0.5544
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0.0821 0.1481
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.019 0.3495 0.4003
Echinococcus multilocularis geminin 0.017 0.3073 0.5544
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0257 0.1703
Trichomonas vaginalis set domain proteins, putative 0.05 1 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.019 0.3495 0.4003
Loa Loa (eye worm) FKBP5 protein 0.0051 0.0577 0.0658
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0034 0.0221 0.1462
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0257 0.0291
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0192 0.3529 0.6367
Schistosoma mansoni hypothetical protein 0.017 0.3073 0.5544
Leishmania major hypothetical protein, conserved 0.0053 0.0618 0.413
Loa Loa (eye worm) hypothetical protein 0.0036 0.0257 0.0291
Loa Loa (eye worm) cathepsin B 0.0095 0.1492 0.1707
Schistosoma mansoni immunophilin 0.0051 0.0577 0.1041
Echinococcus multilocularis calpain 5 0.0034 0.0221 0.0399
Mycobacterium leprae Probable lipase LipE 0.0036 0.0257 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.0428 0.0487
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.0384 0.0131
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0257 0.5
Echinococcus granulosus calpain 5 0.0034 0.0221 0.0399
Brugia malayi hypothetical protein 0.0053 0.0618 0.0705
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0051 0.0577 0.0329
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.0618 1
Giardia lamblia Cathepsin B precursor 0.0095 0.1492 1
Schistosoma mansoni immunophilin 0.0044 0.0428 0.0773
Toxoplasma gondii cathepsin B 0.0095 0.1492 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0.0821 0.1481
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0095 0.1503 0.2712
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0042 0.0384 0.0437
Schistosoma mansoni calpain (C02 family) 0.0034 0.0221 0.0399
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0.0821 0.1481
Echinococcus granulosus calpain 0.0034 0.0221 0.0399
Loa Loa (eye worm) hypothetical protein 0.0036 0.0257 0.0291
Schistosoma mansoni alpha-glucosidase 0.0164 0.2938 0.5302
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0257 0.0464
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0051 0.0577 0.3853
Loa Loa (eye worm) hypothetical protein 0.0036 0.0257 0.0291
Echinococcus multilocularis calpain A 0.0095 0.1503 0.2712
Plasmodium vivax ataxin-2 like protein, putative 0.0053 0.0618 0.6622
Echinococcus granulosus lysosomal alpha glucosidase 0.019 0.3495 0.6306
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0051 0.0577 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0034 0.0221 0.0393
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0051 0.0577 0.0329
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0034 0.0221 0.0393
Loa Loa (eye worm) calpain family protein 1 0.0091 0.1416 0.162
Echinococcus multilocularis neutral alpha glucosidase AB 0.0042 0.0384 0.0693
Loa Loa (eye worm) beta-lactamase 0.0036 0.0257 0.0291
Trypanosoma brucei calpain-like protein, putative 0.0034 0.0221 0.1462
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0095 0.1503 0.2712
Trypanosoma brucei glucosidase, putative 0.0042 0.0384 0.2558
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0384 0.0131
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0034 0.0221 0.1462
Schistosoma mansoni alpha-glucosidase 0.0164 0.2938 0.5302
Loa Loa (eye worm) calpain 0.0034 0.0221 0.025
Schistosoma mansoni hypothetical protein 0.017 0.3073 0.5544
Echinococcus granulosus cathepsin b 0.0288 0.5542 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0095 0.1492 0.2688
Brugia malayi Pre-SET motif family protein 0.0439 0.8725 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0051 0.0577 0.1035
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0063 0.0821 0.1481
Echinococcus granulosus calpain A 0.0034 0.0221 0.0399
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.0384 0.664
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0095 0.1503 0.2712
Trichomonas vaginalis fk506-binding protein, putative 0.0051 0.0577 0.0329
Toxoplasma gondii LsmAD domain-containing protein 0.0053 0.0618 0.2925
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0384 0.0131
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0063 0.0821 0.4565
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0384 0.0131
Loa Loa (eye worm) hypothetical protein 0.0063 0.0821 0.0937
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0384 0.0131
Loa Loa (eye worm) hypothetical protein 0.0036 0.0257 0.0291
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0051 0.0577 0.0658
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0288 0.5542 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0051 0.0577 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.0618 0.111
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0051 0.0577 0.3853
Leishmania major fk506-binding protein 1-like protein 0.0051 0.0577 0.3853
Brugia malayi calpain family protein 1 0.0091 0.1416 0.162
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0051 0.0577 0.1041
Trypanosoma brucei PAB1-binding protein , putative 0.0053 0.0618 0.413
Loa Loa (eye worm) hypothetical protein 0.0053 0.0618 0.0705
Echinococcus multilocularis fk506 binding protein 0.0051 0.0577 0.1041
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0042 0.0384 0.1031
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0034 0.0221 0.0393
Brugia malayi calpain family protein 1 0.0091 0.1416 0.162
Schistosoma mansoni calpain-7 (C02 family) 0.0034 0.0221 0.0399
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0051 0.0577 0.1035
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0091 0.1416 0.2555
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0051 0.0577 0.1035
Trichomonas vaginalis sucrase-isomaltase, putative 0.0042 0.0384 0.0131
Plasmodium vivax SET domain protein, putative 0.0063 0.0821 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0257 0.0291
Echinococcus multilocularis hypothetical protein 0.0034 0.0221 0.0399
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0034 0.0221 0.0393
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0257 0.0464
Loa Loa (eye worm) hypothetical protein 0.0288 0.5542 0.6351
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0257 0.0598
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0192 0.3529 0.6367
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0192 0.3529 0.6367
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0051 0.0577 0.0658
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.0618 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0095 0.1492 0.2692
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0044 0.0428 0.0773
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0095 0.1492 0.1268
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0063 0.0821 0.1481
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0063 0.0821 0.1481
Brugia malayi hypothetical protein 0.0034 0.0221 0.0249
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0288 0.5542 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0257 0.0464
Echinococcus multilocularis calpain family protein 1, d 0.0067 0.091 0.1642
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0257 0.0464
Schistosoma mansoni alpha glucosidase 0.0042 0.0384 0.0693
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0042 0.0384 0.664
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0051 0.0577 1
Loa Loa (eye worm) calpain family protein 1 0.0067 0.091 0.1039
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0257 0.0458
Brugia malayi beta-lactamase family protein 0.0036 0.0257 0.0291
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0192 0.3529 0.6367
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0288 0.5542 1
Echinococcus multilocularis cathepsin b 0.0288 0.5542 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0042 0.0384 0.0131
Brugia malayi calpain 7 0.0034 0.0221 0.025
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0439 0.8725 1
Trypanosoma brucei calpain-like protein, putative 0.0034 0.0221 0.1462
Echinococcus granulosus neutral alpha glucosidase AB 0.0042 0.0384 0.0693
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.3495 0.6306
Trypanosoma brucei calpain-like protein, putative 0.0034 0.0221 0.1462
Leishmania major alpha glucosidase II subunit, putative 0.0042 0.0384 0.2558
Echinococcus granulosus calpain 7 C02 family 0.0034 0.0221 0.0399
Brugia malayi Glycosyl hydrolases family 31 protein 0.0042 0.0384 0.0437
Brugia malayi beta-lactamase family protein 0.0036 0.0257 0.0291
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0051 0.0577 0.1041
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0095 0.1503 0.2712
Echinococcus multilocularis cathepsin b 0.0288 0.5542 1
Echinococcus granulosus cathepsin b 0.0288 0.5542 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.4351 1
Giardia lamblia Cathepsin B precursor 0.0095 0.1492 1
Echinococcus granulosus calpain A 0.0095 0.1503 0.2712
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0034 0.0221 0.0393
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0051 0.0577 0.0658
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0051 0.0577 0.1041
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.3495 0.6306
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.0384 0.0131
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0051 0.0577 0.1035
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.0618 0.111
Trypanosoma brucei calpain-like protein, putative 0.0034 0.0221 0.1462
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0192 0.3529 0.6367
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0257 0.0291
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0044 0.0428 0.0773
Brugia malayi Pre-SET motif family protein 0.0063 0.0821 0.0937
Giardia lamblia Cathepsin B precursor 0.0095 0.1492 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0034 0.0221 0.0393
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0192 0.3529 0.6367
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0257 0.0458
Onchocerca volvulus 0.0063 0.0821 0.0579
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0034 0.0221 0.1462
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0034 0.0221 0.1462
Trichomonas vaginalis immunophilin, putative 0.0051 0.0577 0.0329
Schistosoma mansoni calpain-7 (C02 family) 0.0034 0.0221 0.0399
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0034 0.0221 0.1462
Schistosoma mansoni calpain C (C02 family) 0.0034 0.0221 0.0399
Trypanosoma brucei cysteine peptidase C (CPC) 0.0095 0.1492 1
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0034 0.0221 0.0393
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0034 0.0221 0.0393
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0051 0.0577 0.5935
Schistosoma mansoni Mername-AA248 (C02 family) 0.0034 0.0221 0.0399
Echinococcus multilocularis calpain 7 (C02 family) 0.0034 0.0221 0.0399
Loa Loa (eye worm) hypothetical protein 0.0081 0.1199 0.137
Loa Loa (eye worm) hypothetical protein 0.0067 0.091 0.1039
Loa Loa (eye worm) hypothetical protein 0.0057 0.0692 0.079
Leishmania major hypothetical protein, conserved 0.0036 0.0257 0.1703
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0051 0.0577 0.1041
Brugia malayi beta-lactamase 0.0036 0.0257 0.0291
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0034 0.0221 0.0393
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0384 0.0688
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0288 0.5542 1
Onchocerca volvulus 0.011 0.1809 0.1593

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 73.2 nM Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release ChEMBL. 20621473
EC50 (functional) = 615 nM Agonist activity at melatonin receptor type 1B expressed in CHO cells assessed as cAMP release ChEMBL. 20621473
Emax (functional) = 36 % Agonist activity at melatonin receptor type 1B expressed in CHO cells assessed as cAMP release at 10 uM relative to alpha-MSH ChEMBL. 20621473
Emax (functional) = 95 % Agonist activity at human melanocortin 4 receptor expressed in CHO cells assessed as cAMP release at 10 uM relative to alpha-MSH ChEMBL. 20621473
IC50 (binding) = 44.3 nM Displacement of [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells ChEMBL. 20621473

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.