Detailed information for compound 1262313

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.5 | Formula: C25H26N4O2
  • H donors: 0 H acceptors: 2 LogP: 3.24 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1cc(OCc2ccccc2)ccn1c1ccc2c(c1)cnn2CCN1CCCC1
  • InChi: 1S/C25H26N4O2/c30-25-17-23(31-19-20-6-2-1-3-7-20)10-13-28(25)22-8-9-24-21(16-22)18-26-29(24)15-14-27-11-4-5-12-27/h1-3,6-10,13,16-18H,4-5,11-12,14-15,19H2
  • InChiKey: QBYYFLZCKXHEJS-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 cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily B, polypeptide 6 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL References
Homo sapiens melanin-concentrating hormone receptor 1 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major cytochrome p450-like protein 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
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) CYP4Cod1 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) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
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 cytochrome P450 56 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 brucei 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Candida albicans cytochrome P450 556 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) cytochrome P450 family 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
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
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
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania braziliensis 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
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Trypanosoma congolense cytochrome P450, putative 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
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily B, polypeptide 6 491 aa 395 aa 19.5 %
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 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
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
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0026 0.1789 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0026 0.1789 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0026 0.1789 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.3336 0.3336
Mycobacterium leprae Conserved hypothetical protein 0.0026 0.1789 0.5
Trypanosoma brucei cytochrome P450, putative 0.0036 0.3046 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.3046 0.3046
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0026 0.1789 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0026 0.1789 0.5
Schistosoma mansoni hypothetical protein 0.0026 0.1789 0.3564
Trypanosoma cruzi cytochrome P450, putative 0.0036 0.3046 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0026 0.1789 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.3686 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0036 0.3046 1
Brugia malayi cytochrome P450 0.0026 0.1789 0.1556
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0026 0.1789 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0026 0.1789 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.452 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0026 0.1789 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.4034 1
Loa Loa (eye worm) CYP4Cod1 0.0036 0.3046 0.3046
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.4034 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0095 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.3686 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0026 0.1789 0.5
Schistosoma mansoni cytochrome P450 0.0026 0.1789 0.3564
Loa Loa (eye worm) cytochrome P450 0.0026 0.1789 0.1789
Brugia malayi Cytochrome P450 family protein 0.0036 0.3046 0.2848
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.452 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0026 0.1789 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0026 0.1789 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0026 0.1789 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0026 0.1789 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0026 0.1789 0.4025
Loa Loa (eye worm) hypothetical protein 0.0013 0.0276 0.0276
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.4034 0.4034
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0026 0.1789 0.5
Brugia malayi Cytochrome P450 family protein 0.0036 0.3046 0.2848
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0026 0.1789 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0026 0.1789 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.3046 0.3046
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0026 0.1789 0.5
Echinococcus multilocularis 0.0026 0.1789 0.4025
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0026 0.1789 0.5
Leishmania major cytochrome p450-like protein 0.0036 0.3046 1
Mycobacterium leprae putative cytochrome p450 0.0026 0.1789 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.4034 0.3865
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0036 0.3046 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0026 0.1789 0.5
Brugia malayi Cytochrome P450 family protein 0.0026 0.1789 0.1556
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0026 0.1789 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 2.8 % Reduction in body weight in diet induced obese C57BL/6J mouse at 60 mg/kg, po qd ChEMBL. 20951036
Activity (functional) = 2.8 % Antiobesity activity in diet-induced obese mouse assessed as reduction in body weight at 60 mg/kg qd ChEMBL. 20952195
Activity (functional) = 2.8 % Antiobesity activity in diet-induced obese C57BL/6J mouse model assessed as reduction of body weight at 60 mg/kg, po qd for 5 days ChEMBL. 20961756
Activity (functional) = 6 % Antiobesity activity in diet-induced obese mouse assessed as reduction in body weight at 30 mg/kg bid ChEMBL. 20952195
Activity (functional) = 6 % Antiobesity activity in diet-induced obese C57BL/6J mouse model assessed as reduction of body weight at 30 mg/kg, po bid for 5 days ChEMBL. 20961756
AUC (ADMET) = 14760 hr.ng/ml AUC (0 to 6 hrs) in DIO mouse at 30 mg/kg, po ChEMBL. 20952195
Bmax (binding) = 13.3 pmol/mg Binding affinity to MCH-1 receptor ChEMBL. 20952195
Cp (ADMET) = 1950 ng/ml Drug level in DIO mouse plasma at 30 mg/kg, po after 6 hrs ChEMBL. 20952195
Cp (ADMET) = 2224 ng/ml Plasma concentration in mouse at 30 mg/kg after 6 hrs ChEMBL. 20961756
Drug uptake (ADMET) = 1485 ng/g Drug level in mouse brain at 30 mg/kg after 6 hrs ChEMBL. 20961756
Drug uptake (ADMET) = 1377 ng/ml Drug level in DIO mouse brain at 30 mg/kg, po after 6 hrs ChEMBL. 20952195
IC50 (functional) = 14 nM Antagonistic activity at MCH-1 receptor expressed in CHO-K1 cell assessed as inhibition of MCH-induced calcium release ChEMBL. 20961756
IC50 (binding) = 2.5 uM Inhibition of human ERG expressed in HEK cells by mini-patch clamp assay ChEMBL. 20961756
IC50 (ADMET) > 10 uM Inhibition of CYP2D6 ChEMBL. 20952195
IC50 (ADMET) > 10 uM Inhibition of CYP2C19 ChEMBL. 20952195
IC50 (ADMET) > 10 uM Inhibition of CYP2B6 ChEMBL. 20952195
IC50 (ADMET) > 10 uM Inhibition of CYP1A2 ChEMBL. 20952195
IC50 (ADMET) = 10 uM Inhibition of CYP3A4 ChEMBL. 20952195
IC50 (ADMET) > 10 uM Inhibition of CYP2C9 ChEMBL. 20952195
IC50 (ADMET) > 10 uM Inhibition of CYP2C9 ChEMBL. 20961756
IC50 (ADMET) > 10 uM Inhibition of CYP2D6 ChEMBL. 20961756
IC50 (ADMET) > 10 uM Inhibition of CYP2C19 ChEMBL. 20961756
IC50 (ADMET) > 10 uM Inhibition of CYP1A2 ChEMBL. 20961756
IC50 (ADMET) > 10 uM Inhibition of CYP2B6 ChEMBL. 20961756
IC50 (ADMET) = 10 uM Inhibition of CYP3A4 ChEMBL. 20961756
Kd (binding) = 1.42 nM Binding affinity to MCH-1 receptor ChEMBL. 20952195
Ki (binding) = 2.6 nM Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells ChEMBL. 20951036
Ki (binding) = 2.6 nM Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells ChEMBL. 20952195
Ki (binding) = 2.6 nM Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells ChEMBL. 20961756
PPB (ADMET) = 91.4 % Plasma protein binding in DIO mouse at 30 mg/kg, po ChEMBL. 20952195

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

3 literature references were collected for this gene.

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