Detailed information for compound 429015

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 532.636 | Formula: C29H32F4N2OS
  • H donors: 1 H acceptors: 1 LogP: 6.72 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CS[C@@]1(CC[C@H](C1)N1CC[C@@]2([C@H](C1)C)C=Cc1c2cccc1)C(=O)NCc1cc(F)cc(c1)C(F)(F)F
  • InChi: 1S/C29H32F4N2OS/c1-19-18-35(12-11-27(19)9-7-21-5-3-4-6-25(21)27)24-8-10-28(16-24,37-2)26(36)34-17-20-13-22(29(31,32)33)15-23(30)14-20/h3-7,9,13-15,19,24H,8,10-12,16-18H2,1-2H3,(H,34,36)/t19-,24+,27+,28+/m0/s1
  • InChiKey: MHJVDZLLZRONGX-YDWZHMMXSA-N  

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 2 Starlite/ChEMBL References
Mus musculus chemokine (C-C motif) receptor 2 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 chemokine (C-C motif) receptor 2 373 aa 349 aa 20.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0334 0.3712 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0855 1 1
Leishmania major dihydroorotate dehydrogenase 0.0855 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0855 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0334 0.3712 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0334 0.3712 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0855 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0334 0.3712 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0855 1 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0855 1 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.0855 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0206 0.2172 0.9051
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0334 0.3712 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0855 1 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0232 0.2487 0.2487
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0855 1 0.5
Brugia malayi Zinc finger, C2H2 type family protein 0.0334 0.3712 0.3712
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0334 0.3712 0.5
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0855 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0225 0.2399 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0334 0.3712 0.3712
Schistosoma mansoni dihydroorotate dehydrogenase 0.0855 1 1
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0334 0.3712 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0334 0.3712 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0855 1 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0232 0.2487 0.67
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0855 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0334 0.3712 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0855 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0334 0.3712 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0334 0.3712 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0232 0.2487 0.67

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = -7.17 Antagonist activity at human CCR2b receptor ChEMBL. 18258426
IC50 (binding) = 67 nM Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells ChEMBL. 17482462
IC50 (functional) = 67 nM Antagonist activity at human CCR2b receptor ChEMBL. 18258426
IC50 (binding) = 67 nM Displacement of [125I]MCP1 from human CCR2 I40L mutant expressed in CHO cells ChEMBL. 17482462
IC50 (functional) = 67 nM Antagonist activity at human CCR2b receptor ChEMBL. 18258426
IC50 (binding) = 193 nM Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells ChEMBL. 17482462
IC50 (binding) = 193 nM Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells ChEMBL. 17482462
Log IC50 (functional) = 7.17 Antagonist activity at human CCR2b receptor ChEMBL. 18258426

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

2 literature references were collected for this gene.

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