Detailed information for compound 1022998

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 537.497 | Formula: C27H35Cl2FN4O2
  • H donors: 2 H acceptors: 2 LogP: 5.21 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNCC(=O)N[C@H](c1cccc(c1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(cc1Cl)Cl)C)F)C(C)C
  • InChi: 1S/C27H35Cl2FN4O2/c1-17(2)25(32-24(35)16-31-4)21-6-5-7-23(30)26(21)33-10-12-34(13-11-33)27(36)18(3)14-19-8-9-20(28)15-22(19)29/h5-9,15,17-18,25,31H,10-14,16H2,1-4H3,(H,32,35)/t18-,25+/m1/s1
  • InChiKey: IUHYYYUXPSCOGY-CJAUYULYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.1387 1 1
Leishmania major hypothetical protein, conserved 0.0028 0.0112 0.044
Trichomonas vaginalis glucosylceramidase, putative 0.1387 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0112 0.025
Leishmania major DNA damage repair protein, putative 0.0018 0.0037 0.0132
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0018 0.0039 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0761 0.5449 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0274 0.0503
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0245 0.0991
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0018 0.0037 0.0968
Loa Loa (eye worm) hypothetical protein 0.0057 0.0321 0.0316
Schistosoma mansoni sphingoid long chain base kinase 0.0339 0.2373 0.4356
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0112 0.044
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0598 0.4261 1
Mycobacterium ulcerans hypothetical protein 0.0339 0.2373 0.5565
Schistosoma mansoni cpg binding protein 0.0033 0.0147 0.0269
Echinococcus granulosus ferritin 0.0018 0.0039 0.0071
Brugia malayi polk-prov protein 0.0046 0.0245 0.024
Schistosoma mansoni apoferritin-2 0.0018 0.0039 0.0071
Trichomonas vaginalis glucosylceramidase, putative 0.091 0.653 0.6528
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0013 0.0005 0.001
Trichomonas vaginalis glucosylceramidase, putative 0.1387 1 1
Treponema pallidum hypothetical protein 0.0598 0.4261 1
Giardia lamblia DINP protein human, muc B family 0.0064 0.0373 1
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0112 0.3229
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0033 0.0027
Trichomonas vaginalis glucosylceramidase, putative 0.1387 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0057 0.0321 0.0316
Brugia malayi ImpB/MucB/SamB family protein 0.0057 0.0321 0.0316
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.0529 0.2166
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0274 0.0269
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.0335 1
Leishmania major DNA polymerase kappa, putative 0.0018 0.0037 0.0132
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0346 0.2424 1
Echinococcus granulosus Diacylglycerol kinase theta 0.0013 0.0005 0.001
Leishmania major DNA polymerase eta, putative 0.0018 0.0037 0.0132
Mycobacterium tuberculosis Bacterioferritin BfrB 0.0018 0.0039 0.0078
Echinococcus multilocularis geminin 0.0555 0.3944 0.7238
Loa Loa (eye worm) hypothetical protein 0.0037 0.0176 0.0171
Echinococcus multilocularis GPCR, family 2 0.0017 0.0033 0.006
Trypanosoma cruzi DNA polymerase kappa, putative 0.0085 0.0529 0.2166
Schistosoma mansoni ferritin light chain 0.0018 0.0039 0.0071
Mycobacterium tuberculosis Conserved hypothetical protein 0.0182 0.1234 0.2887
Echinococcus granulosus dna polymerase eta 0.0057 0.0321 0.0589
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0245 0.0991
Schistosoma mansoni microtubule-associated protein tau 0.0761 0.5449 1
Schistosoma mansoni hypothetical protein 0.0017 0.0033 0.006
Plasmodium falciparum DNA repair protein REV1, putative 0.0018 0.0037 0.0075
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0112 0.044
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0057 0.0321 0.0589
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0025 0.0089 0.2534
Trypanosoma brucei DNA polymerase IV, putative 0.0078 0.0477 0.1952
Echinococcus multilocularis sphingosine kinase 1 0.0339 0.2373 0.4356
Toxoplasma gondii hypothetical protein 0.0056 0.0315 0.9401
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0057 0.0321 0.0589
Trypanosoma brucei hypothetical protein, conserved 0.0018 0.0037 0.0132
Echinococcus granulosus cpg binding protein 0.0033 0.0147 0.0269
Leishmania major DNA polymerase kappa, putative 0.0064 0.0373 0.1519
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0299 0.0294
Trypanosoma cruzi DNA polymerase kappa, putative 0.0085 0.0529 0.2166
Echinococcus multilocularis ceramide kinase 0.0013 0.0005 0.001
Schistosoma mansoni diacylglycerol kinase zeta iota 0.0013 0.0005 0.001
Schistosoma mansoni DNA polymerase eta 0.0057 0.0321 0.0589
Schistosoma mansoni hypothetical protein 0.0013 0.0005 0.001
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0085 0.0529 0.0524
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0033 0.006
Loa Loa (eye worm) hypothetical protein 0.0339 0.2373 0.2369
Echinococcus granulosus sphingosine kinase 1 0.0339 0.2373 0.4356
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.0529 0.2166
Trypanosoma brucei unspecified product 0.0039 0.0193 0.0778
Schistosoma mansoni hypothetical protein 0.0555 0.3944 0.7238
Schistosoma mansoni diacylglycerol kinase theta 0.0013 0.0005 0.001
Plasmodium vivax DNA repair protein REV1, putative 0.0018 0.0037 0.0075
Echinococcus granulosus geminin 0.0555 0.3944 0.7238
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0245 0.0991
Trypanosoma brucei unspecified product 0.0039 0.0193 0.0778
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0064 0.0373 0.0864
Schistosoma mansoni hypothetical protein 0.0439 0.3107 0.5702
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0299 0.0294
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.0529 0.2166
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.0529 0.2166
Echinococcus granulosus dnaJ subfamily B 0.0439 0.3107 0.5702
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0274 0.0269
Echinococcus multilocularis dnaJ subfamily B 0.0439 0.3107 0.5702
Entamoeba histolytica deoxycytidyl transferase, putative 0.0057 0.0321 0.1334
Trichomonas vaginalis glucosylceramidase, putative 0.091 0.653 0.6528
Echinococcus granulosus dna polymerase kappa 0.0085 0.0529 0.0971
Brugia malayi CXXC zinc finger family protein 0.0031 0.0134 0.0129
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0176 0.0171
Trichomonas vaginalis ferritin, putative 0.0018 0.0039 0.0033
Trypanosoma cruzi DNA polymerase kappa, putative 0.0085 0.0529 0.2166
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0049 0.0263 0.1065
Entamoeba histolytica hypothetical protein, conserved 0.0339 0.2373 1
Echinococcus granulosus expressed protein 0.0018 0.0039 0.0071
Echinococcus multilocularis Diacylglycerol kinase zeta 0.0013 0.0005 0.001
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.0529 0.2166
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0033 0.0027
Echinococcus granulosus microtubule associated protein 2 0.0761 0.5449 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0245 0.0991
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0033 0.0027
Trypanosoma brucei DNA damage repair protein, putative 0.0018 0.0037 0.0132
Brugia malayi hypothetical protein 0.0018 0.004 0.0035
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0033 0.006
Mycobacterium tuberculosis Conserved hypothetical protein 0.0057 0.0321 0.0742
Trypanosoma brucei DNA damage repair protein, putative 0.0018 0.0037 0.0132
Trypanosoma brucei hypothetical protein, conserved 0.0018 0.0037 0.0132
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0299 0.0294
Trichomonas vaginalis glucosylceramidase, putative 0.0959 0.6887 0.6885
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0134 0.0129
Trichomonas vaginalis glucosylceramidase, putative 0.1387 1 1
Schistosoma mansoni DNA polymerase IV / kappa 0.0018 0.0037 0.0068
Schistosoma mansoni hypothetical protein 0.0017 0.0033 0.006
Loa Loa (eye worm) hypothetical protein 0.0054 0.0299 0.0294
Trypanosoma brucei chrX additional, unordered contigs 0.0018 0.0037 0.0132
Trichomonas vaginalis glucosylceramidase, putative 0.091 0.653 0.6528
Mycobacterium ulcerans DNA polymerase IV 0.0085 0.0529 0.1231
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.0018 0.0039 0.0078
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0598 0.4261 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0346 0.2424 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.0529 0.2166
Loa Loa (eye worm) hypothetical protein 0.0028 0.0112 0.0106
Loa Loa (eye worm) hypothetical protein 0.0046 0.0245 0.024
Schistosoma mansoni ferritin light chain 0.0018 0.0039 0.0071
Trichomonas vaginalis glucosylceramidase, putative 0.1387 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0018 0.0037 0.0132
Schistosoma mansoni cpg binding protein 0.0031 0.0134 0.0245
Trypanosoma brucei DNA polymerase IV, putative 0.0085 0.0529 0.2166
Trypanosoma cruzi DNA polymerase eta, putative 0.0057 0.0321 0.1306
Loa Loa (eye worm) hypothetical protein 0.0017 0.0033 0.0027
Schistosoma mansoni hypothetical protein 0.0555 0.3944 0.7238
Trypanosoma cruzi DNA polymerase eta, putative 0.0018 0.0037 0.0132
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0064 0.0373 0.1519
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0274 0.0503
Trichomonas vaginalis glucosylceramidase, putative 0.1387 1 1
Schistosoma mansoni diacylglycerol kinase theta 0.0013 0.0005 0.001
Trichomonas vaginalis DNA polymerase eta, putative 0.0085 0.0529 0.0524
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0033 0.006
Schistosoma mansoni sphingosine kinase A B 0.0339 0.2373 0.4356
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0112 0.025
Echinococcus multilocularis acylglycerol kinase, mitochondrial 0.0013 0.0005 0.001
Trichomonas vaginalis glucosylceramidase, putative 0.091 0.653 0.6528
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0274 0.0503
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.0529 0.2166
Schistosoma mansoni hypothetical protein 0.0017 0.0033 0.006
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0112 0.025
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0274 0.0503
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.0529 0.2166
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0164 0.1099 0.4524
Mycobacterium ulcerans bacterioferritin BfrA 0.0018 0.0039 0.0078
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0033 0.006
Trypanosoma brucei unspecified product 0.0078 0.0477 0.1952
Mycobacterium ulcerans hypothetical protein 0.0182 0.1234 0.2887
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0059 0.034 0.1385
Schistosoma mansoni ferritin 0.0018 0.0039 0.0071
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0274 0.0503
Schistosoma mansoni ferritin 0.0018 0.0039 0.0071
Trypanosoma cruzi DNA polymerase kappa, putative 0.0085 0.0529 0.2166
Echinococcus multilocularis cpg binding protein 0.0033 0.0147 0.0269
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.0385 0.0707
Echinococcus multilocularis Diacylglycerol kinase theta 0.0013 0.0005 0.001
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0049 0.0263 0.1065
Trypanosoma brucei DNA polymerase kappa, putative 0.0064 0.0373 0.1519
Trichomonas vaginalis glucosylceramidase, putative 0.091 0.653 0.6528
Onchocerca volvulus 0.0031 0.0134 0.0197
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0112 0.044
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0274 0.0503
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0245 0.0991
Echinococcus multilocularis ferritin 0.0018 0.0039 0.0071
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0164 0.1099 0.4524
Schistosoma mansoni apoferritin-2 0.0018 0.0039 0.0071
Trypanosoma cruzi hypothetical protein, conserved 0.0018 0.0037 0.0132
Schistosoma mansoni ferritin 0.0018 0.0039 0.0071
Echinococcus granulosus GPCR family 2 0.0017 0.0033 0.006
Schistosoma mansoni hypothetical protein 0.0017 0.0033 0.006
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0057 0.0321 0.0316
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0598 0.4261 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0018 0.0037 0.0968
Trypanosoma brucei DNA polymerase eta, putative 0.0057 0.0321 0.1306
Trichomonas vaginalis glucosylceramidase, putative 0.091 0.653 0.6528
Mycobacterium ulcerans bacterioferritin BfrB 0.0018 0.0039 0.0078
Trypanosoma cruzi DNA damage repair protein, putative 0.0018 0.0037 0.0132
Trichomonas vaginalis glucosylceramidase, putative 0.0959 0.6887 0.6885
Brugia malayi hypothetical protein 0.0028 0.0112 0.0106
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0346 0.2424 1
Leishmania major mitochondrial DNA polymerase beta 0.0346 0.2424 1
Trypanosoma brucei DNA polymerase IV, putative 0.0085 0.0529 0.2166
Echinococcus granulosus acylglycerol kinase mitochondrial 0.0013 0.0005 0.001
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0274 0.0503
Echinococcus granulosus Diacylglycerol kinase zeta 0.0013 0.0005 0.001
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0164 0.1099 0.4524
Echinococcus multilocularis dna polymerase kappa 0.0085 0.0529 0.0971
Schistosoma mansoni terminal deoxycytidyl transferase 0.0057 0.0321 0.0589
Schistosoma mansoni ferritin 0.0018 0.0039 0.0071
Echinococcus multilocularis dna polymerase eta 0.0057 0.0321 0.0589
Leishmania major DNA polymerase eta, putative 0.0057 0.0321 0.1306
Echinococcus multilocularis expressed protein 0.0018 0.0039 0.0071
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0049 0.0263 0.1065
Mycobacterium ulcerans DNA polymerase IV 0.0085 0.0529 0.1231
Mycobacterium tuberculosis Conserved protein 0.0339 0.2373 0.5565
Schistosoma mansoni hypothetical protein 0.0037 0.0176 0.0322
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0049 0.0263 0.1065
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0598 0.4261 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0057 0.0321 0.0589
Trichomonas vaginalis glucosylceramidase, putative 0.091 0.653 0.6528
Echinococcus granulosus ceramide kinase 0.0013 0.0005 0.001
Trypanosoma cruzi DNA damage repair protein, putative 0.0018 0.0037 0.0132
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.0529 0.2166
Schistosoma mansoni cpg binding protein 0.0033 0.0147 0.0269
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0598 0.4261 1
Mycobacterium ulcerans hypothetical protein 0.0018 0.0037 0.0075
Onchocerca volvulus Glucosylceramidase homolog 0.091 0.653 1

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 1014 ng/mL.hr AUC in mouse at 10 mg/kg, po ChEMBL. 18417348
CL (ADMET) = 39 ml/min.kg Clearance in mouse at 5 mg/kg, iv and 10 mg/kg, po ChEMBL. 18417348
Cmax (ADMET) = 172 ng/ml Cmax in mouse at 5 mg/kg, iv and 10 mg/kg, po ChEMBL. 18417348
Drug uptake (ADMET) = 71 ng/g Drug level in mouse brain at 5 mg/kg, iv after 4 hrs ChEMBL. 18417348
Drug uptake (ADMET) = 85 ng/g Drug level in mouse brain at 5 mg/kg, iv after 1 hr ChEMBL. 18417348
Emax (binding) <= 15 % Activity at human MC4R expressed in CHO cells assessed as stimulation of alpha-MSH-induced cAMP production at 10 uM by ELISA ChEMBL. 18417348
F (ADMET) = 23 % Oral bioavailability in mouse at 10 mg/kg ChEMBL. 18417348
Ki (binding) = 5.3 nM Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells ChEMBL. 18417348
Papp (ADMET) = 2 10'-6 cm/s Apparent permeability across human Caco-2 cells ChEMBL. 18417348
T1/2 (ADMET) = 3.8 hr Half life in mouse at 5 mg/kg, iv and 10 mg/kg, po ChEMBL. 18417348
Tmax (ADMET) = 2 hr Tmax in mouse at 5 mg/kg, iv and 10 mg/kg, po ChEMBL. 18417348
Vd (ADMET) = 13 L/Kg Volume of distribution in mouse at 5 mg/kg, iv and 10 mg/kg, po ChEMBL. 18417348

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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