Detailed information for compound 931246

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.837 | Formula: C19H22ClNO
  • H donors: 0 H acceptors: 0 LogP: 4.39 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CN1CCO[C@@H](C1)CCc1ccccc1
  • InChi: 1S/C19H22ClNO/c20-18-9-6-17(7-10-18)14-21-12-13-22-19(15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10,19H,8,11-15H2/t19-/m1/s1
  • InChiKey: CVKXGRRJHJHUFY-LJQANCHMSA-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 cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens dopamine receptor D4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major fatty acid desaturase, putative 0.0207 0.0783 0.0783
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0207 0.0783 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.004 0.0054 0.006
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0207 0.0783 0.5
Brugia malayi acyl-CoA desaturase 0.2113 0.9096 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0207 0.0783 0.5
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0207 0.0783 0.0783
Mycobacterium tuberculosis Probable conserved membrane protein 0.0207 0.0783 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.2113 0.9096 0.9096
Trypanosoma brucei fatty acid desaturase, putative 0.232 1 1
Onchocerca volvulus 0.232 1 1
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0207 0.0783 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.2113 0.9096 0.9096
Mycobacterium ulcerans electron transfer protein FdxB 0.0207 0.0783 1
Loa Loa (eye worm) hypothetical protein 0.0207 0.0783 0.0861
Loa Loa (eye worm) fatty acid desaturase 0.0207 0.0783 0.0861
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0207 0.0783 0.0783
Leishmania major delta-5 fatty acid desaturase 0.0207 0.0783 0.0783
Leishmania major delta-4 fatty acid desaturase 0.0207 0.0783 0.0783
Leishmania major delta-6 fatty acid desaturase 0.0207 0.0783 0.0783
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0207 0.0783 0.0783
Onchocerca volvulus 0.232 1 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0207 0.0783 0.0783
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0207 0.0783 0.0783
Trypanosoma cruzi fatty acid desaturase, putative 0.232 1 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0207 0.0783 0.5
Schistosoma mansoni fatty acid desaturase 0.0207 0.0783 0.5
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0207 0.0783 0.0783
Trypanosoma cruzi fatty acid desaturase, putative 0.0207 0.0783 0.0783
Loa Loa (eye worm) acyl-CoA desaturase 0.2113 0.9096 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0207 0.0783 0.5
Brugia malayi Delta5 fatty acid desaturase 0.0207 0.0783 0.0861
Leishmania major fatty-acid desaturase, putative 0.232 1 1
Leishmania major fatty acid desaturase, putative 0.0207 0.0783 0.0783
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0207 0.0783 0.0783
Brugia malayi Cytochrome P450 family protein 0.004 0.0054 0.006
Trypanosoma brucei delta-4 fatty acid desaturase 0.0207 0.0783 0.0783
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0207 0.0783 0.0783
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.2113 0.9096 0.5
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0207 0.0783 1
Brugia malayi Fatty acid desaturase family protein 0.0207 0.0783 0.0861
Loa Loa (eye worm) FAT-3 protein 0.0207 0.0783 0.0861
Leishmania major delta-12 fatty acid desaturase 0.0207 0.0783 0.0783
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0207 0.0783 1
Brugia malayi Fatty acid desaturase family protein 0.0207 0.0783 0.0861
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0207 0.0783 0.0783
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0207 0.0783 0.0783
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0207 0.0783 1
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0207 0.0783 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0207 0.0783 0.0783
Mycobacterium ulcerans hypothetical protein 0.0207 0.0783 1
Loa Loa (eye worm) fatty acid desaturase 0.0207 0.0783 0.0861
Plasmodium falciparum stearoyl-CoA desaturase 0.2113 0.9096 0.5
Mycobacterium ulcerans hypothetical protein 0.0207 0.0783 1
Echinococcus granulosus Fatty acid desaturase type 1 0.0207 0.0783 0.5
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0207 0.0783 0.0783
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0207 0.0783 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 68 % Binding affinity to norepinephrine transporter (unknown origin) at 10 uM by radioligand binding assay ChEMBL. 25221667
Activity (binding) = 72 % Binding affinity to dopamine transporter (unknown origin) at 10 uM by radioligand binding assay ChEMBL. 25221667
Activity (binding) = 77 % Binding affinity to adrenergic alpha1A receptor (unknown origin) at 10 uM by radioligand binding assay ChEMBL. 25221667
Activity (binding) = 93 % Binding affinity to histamine H1 receptor (unknown origin) at 10 uM by radioligand binding assay ChEMBL. 25221667
Activity (binding) = 99 % Binding affinity to sigma 1 receptor (unknown origin) at 10 uM by radioligand binding assay ChEMBL. 25221667
IC50 (binding) = 0.13 uM Inhibition of human dopamine D4 receptor ChEMBL. 25221667
IC50 (ADMET) = 4.8 uM Inhibition of human CYP2C9 by electrospray ionization ChEMBL. 25221667
IC50 (ADMET) = 12 uM Inhibition of human CYP2D6 by electrospray ionization ChEMBL. 25221667
IC50 (ADMET) = 13.1 uM Inhibition of human CYP1A2 by electrospray ionization ChEMBL. 25221667
IC50 (ADMET) = 15.6 uM Inhibition of human CYP3A4 by electrospray ionization ChEMBL. 25221667
IC50 (functional) 20 uM PubChem BioAssay. Counterscreening of D4 Antagonists against Dopamine 2L (Human), Confirmatory Assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 20 uM PubChem BioAssay. Counterscreening of D4 Antagonists against Dopamine 2S (Human), Confirmatory Assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 20 uM PubChem BioAssay. Counterscreening of D4 Antagonists against Dopamine 5 DRD5 (Human), Confirmatory Assay. (Class of assay: confirmatory) ChEMBL. No reference
INH (binding) > 20 uM Inhibition of human dopamine D5 receptor ChEMBL. 25221667
INH (binding) > 20 uM Inhibition of human dopamine D2S receptor ChEMBL. 25221667
INH (binding) > 20 uM Inhibition of human dopamine D2L receptor ChEMBL. 25221667
INH (binding) > 20 uM Inhibition of human dopamine D3 receptor ChEMBL. 25221667
INH (binding) > 20 uM Inhibition of human dopamine D1 receptor ChEMBL. 25221667
Inhibition (binding) = 96 % Inhibition of human dopamine D4 receptor at 10 uM ChEMBL. 25221667
Ki (binding) = 0.036 uM Inhibition of human dopamine D4 receptor ChEMBL. 25221667

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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