Detailed information for compound 988425

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.044 | Formula: C27H34ClN5O2
  • H donors: 1 H acceptors: 2 LogP: 6.42 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(Nc3ccc(cc3)Cl)nc(nc2cc1OC)N1CCCN(CC1)C1CCCCC1
  • InChi: 1S/C27H34ClN5O2/c1-34-24-17-22-23(18-25(24)35-2)30-27(31-26(22)29-20-11-9-19(28)10-12-20)33-14-6-13-32(15-16-33)21-7-4-3-5-8-21/h9-12,17-18,21H,3-8,13-16H2,1-2H3,(H,29,30,31)
  • InChiKey: GWZYSTTVDWYLEX-UHFFFAOYSA-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 chemokine (C-C motif) receptor 4 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
Echinococcus multilocularis growth hormone secretagogue receptor type 1 chemokine (C-C motif) receptor 4 360 aa 316 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0164 0.1314 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0164 0.1314 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0039 0.0126
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0127 0.098 0.098
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0364 0.3121 1
Plasmodium vivax thioredoxin reductase, putative 0.005 0.0287 0.0507
Plasmodium falciparum thioredoxin reductase 0.005 0.0287 0.0507
Echinococcus granulosus c-Jun N-terminal kinases 0.0679 0.5962 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0114 0.0865 0.0865
Brugia malayi Thioredoxin reductase 0.005 0.0287 0.0287
Mycobacterium tuberculosis Probable reductase 0.0114 0.0865 0.0865
Toxoplasma gondii thioredoxin reductase 0.005 0.0287 1
Brugia malayi Cytochrome P450 family protein 0.0023 0.0039 0.0039
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0364 0.3121 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0364 0.3121 1
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0164 0.1314 1
Loa Loa (eye worm) thioredoxin reductase 0.005 0.0287 0.0478
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0039 0.0066
Brugia malayi Muscleblind-like protein 0.0145 0.1144 0.1144
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.0039 0.0039
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0646 0.5662 0.9452
Brugia malayi glutathione reductase 0.005 0.0287 0.0287
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.1127 1 1
Leishmania major cytochrome p450-like protein 0.0023 0.0039 0.007
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0645 0.5652 0.5652
Schistosoma mansoni serine/threonine protein kinase 0.0679 0.5962 0.6997
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0164 0.1314 1
Echinococcus multilocularis muscleblind protein 0.0145 0.1144 0.1918
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0114 0.0865 0.0865
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0039 0.0126
Brugia malayi Cytochrome P450 family protein 0.0023 0.0039 0.0039
Plasmodium falciparum acyl-CoA synthetase 0.0645 0.5652 1
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.02 0.1642 0.1642
Plasmodium falciparum glutathione reductase 0.005 0.0287 0.0507
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.1127 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0127 0.098 0.098
Echinococcus granulosus muscleblind protein 0.0145 0.1144 0.1918
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.1127 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.005 0.0287 0.0481
Mycobacterium tuberculosis Probable dehydrogenase 0.0114 0.0865 0.0865
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.1127 1 1
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0164 0.1314 1
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.1127 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0114 0.0865 0.0865
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0482 0.4183 0.4183
Trypanosoma brucei trypanothione reductase 0.005 0.0287 0.0918
Mycobacterium ulcerans 2-oxoglutarate ferredoxin oxidoreductase subunit beta 0.0164 0.1314 0.1314
Mycobacterium tuberculosis Probable oxidoreductase 0.0127 0.098 0.098
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0679 0.5962 1
Brugia malayi Cytochrome P450 family protein 0.0052 0.0301 0.0301
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.0287 0.0918
Loa Loa (eye worm) hypothetical protein 0.0145 0.1144 0.1909
Mycobacterium leprae PROBABLE BIFUNCTIONAL MENAQUINONE BIOSYNTHESIS PROTEIN MEND : 2-SUCCINYL-6-HYDROXY-2,4-CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (SH 0.02 0.1642 0.0851
Mycobacterium ulcerans acetolactate synthase 0.0645 0.5652 0.5652
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0364 0.3121 0.3121
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0039 0.0066
Leishmania major trypanothione reductase 0.005 0.0287 0.0507
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0039 0.0066
Loa Loa (eye worm) glutathione reductase 0.005 0.0287 0.0478
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0364 0.3121 0.5521
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0645 0.5652 0.5652
Loa Loa (eye worm) cytochrome P450 family protein 0.0052 0.0301 0.0503
Echinococcus multilocularis muscleblind protein 1 0.0145 0.1144 0.1918
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0164 0.1314 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0127 0.098 0.0126
Plasmodium vivax glutathione reductase, putative 0.005 0.0287 0.0507
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.1127 1 1
Loa Loa (eye worm) ILVBL protein 0.0682 0.599 1
Schistosoma mansoni acetolactate synthase 0.0963 0.8521 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0645 0.5652 1
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0679 0.5962 0.9953
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0039 0.0126
Mycobacterium tuberculosis Probable oxidoreductase (beta subunit) 0.0164 0.1314 0.1314
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0364 0.3121 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.1144 0.1909
Mycobacterium ulcerans hypothetical protein 0.1127 1 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0164 0.1314 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0114 0.0865 0.0865
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.005 0.0287 0.0287
Brugia malayi Stress-activated protein kinase jnk-1 0.0679 0.5962 0.5962
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0164 0.1314 1
Treponema pallidum pyruvate oxidoreductase 0.0164 0.1314 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.005 0.0287 0.0481
Schistosoma mansoni acetolactate synthase 0.0963 0.8521 1
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0645 0.5652 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antagonist activity at mouse CCR4 receptor assessed as inhibition of CCL22-induced chemotaxis by bioluminescent assay ChEMBL. 18694645
IC50 (functional) Antagonist activity at human CCR4 receptor assessed as inhibition of CCL22-induced chemotaxis by bioluminescent assay ChEMBL. 18694645
IC50 (binding) Displacement of [121I]CCL22 from human CCR4 receptor by scintillation proximity assay ChEMBL. 18694645
IC50 (functional) = 0.55 uM Antagonist activity at human CCR4 receptor by [35S]GTPgammaS binding assay ChEMBL. 18694645

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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