Detailed information for compound 336464
Basic information
Technical information
- TDR Targets ID: 336464
- Name: conessine
- MW: 356.588 | Formula: C24H40N2
-
H donors: 0
H acceptors: 0
LogP: 4.85
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C
- InChi: 1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1
- InChiKey: GPLGAQQQNWMVMM-MYAJQUOBSA-N
Network
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Synonyms
- 546-06-5
- SPBio_002855
- BSPBio_000636
- 546-06-5 (CONESSINE)
- Prestwick2_000638
- 7511-85-5 (DIHYDROCHLORIDE)
- AIDS-009572
- AIDS009572
- Prestwick3_000638
- NSC32989 (DIHYDROCHLORIDE)
- Prestwick0_000638
- SBB012585
- NCGC00092388-01
- C06545
- BPBio1_000700
- 5913-82-6 (DIHYDROBROMIDE)
- Prestwick_692
- Prestwick1_000638
- NSC17100 (DIHYDROCHLORIDE)
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | histamine receptor H2 | Starlite/ChEMBL | References |
| Homo sapiens | histamine receptor H3 | Starlite/ChEMBL | References |
| Cavia porcellus | Histamine H3 receptor | Starlite/ChEMBL | References |
| Homo sapiens | histamine receptor H4 | Starlite/ChEMBL | References |
| Homo sapiens | adrenoceptor alpha 2C | Starlite/ChEMBL | References |
| Homo sapiens | thyroid stimulating hormone receptor | Starlite/ChEMBL | No references |
| Homo sapiens | adrenoceptor alpha 2A | Starlite/ChEMBL | References |
| Bacillus anthracis | Anthrax lethal factor | Starlite/ChEMBL | No references |
| Homo sapiens | histamine receptor H1 | Starlite/ChEMBL | References |
| Rattus norvegicus | Histamine H3 receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | Telomerase reverse transcriptase homolog | 0.12986 | 1 | 1 |
| Loa Loa (eye worm) | STAT protein | 0.0280962 | 0.159516 | 1 |
| Mycobacterium leprae | Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena | 0.0106177 | 0.0151569 | 0.13412 |
| Loa Loa (eye worm) | IMP dehydrogenase 1 | 0.0198113 | 0.0910888 | 0.571034 |
| Brugia malayi | Telomerase reverse transcriptase | 0.0894475 | 0.666228 | 1 |
| Plasmodium falciparum | telomerase reverse transcriptase | 0.0404121 | 0.261235 | 1 |
| Wolbachia endosymbiont of Brugia malayi | IMP dehydrogenase | 0.0198113 | 0.0910888 | 0.5 |
| Mycobacterium leprae | Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) | 0.0198113 | 0.0910888 | 1 |
| Echinococcus multilocularis | inosine 5' monophosphate dehydrogenase 2 | 0.0198113 | 0.0910888 | 0.5 |
| Brugia malayi | STAT protein, DNA binding domain containing protein | 0.0280962 | 0.159516 | 0.239431 |
| Mycobacterium ulcerans | inosine 5-monophosphate dehydrogenase | 0.0194002 | 0.0876934 | 0.961281 |
| Echinococcus granulosus | inosine 5' monophosphate dehydrogenase 2 | 0.0198113 | 0.0910888 | 0.5 |
| Mycobacterium tuberculosis | Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase | 0.0198113 | 0.0910888 | 1 |
| Schistosoma mansoni | amine GPCR | 0.0225472 | 0.113685 | 1 |
| Brugia malayi | inosine-5'-monophosphate dehydrogenase family protein | 0.0198113 | 0.0910888 | 0.136723 |
| Trypanosoma cruzi | telomerase reverse transcriptase, putative | 0.0404121 | 0.261235 | 1 |
| Trypanosoma cruzi | telomerase reverse transcriptase, putative | 0.0404121 | 0.261235 | 1 |
| Giardia lamblia | Telomerase catalytic subunit | 0.0404121 | 0.261235 | 0.5 |
| Mycobacterium ulcerans | inosine 5'-monophosphate dehydrogenase | 0.0198113 | 0.0910888 | 1 |
| Trypanosoma brucei | telomerase reverse transcriptase | 0.0404121 | 0.261235 | 1 |
| Plasmodium vivax | telomerase reverse transcriptase, putative | 0.0404121 | 0.261235 | 1 |
| Toxoplasma gondii | RNA-directed DNA polymerase | 0.0404121 | 0.261235 | 1 |
| Leishmania major | telomerase reverse transcriptase, putative | 0.0404121 | 0.261235 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 8.97 ug ml-1 | Antiamoebic activity against Entamoeba histolytica | ChEMBL. | No reference |
| IC50 (functional) | = 1.04 uM | In vitro antiplasmodial activity of the compound against chloroquine-resistant strain FcB1 of Plasmodium falciparum | ChEMBL. | 15863333 |
| IC50 (functional) | = 1.04 uM | In vitro antiplasmodial activity of the compound against chloroquine-resistant strain FcB1 of Plasmodium falciparum | ChEMBL. | 15863333 |
| IC50 (functional) | = 14.6 uM | Cytotoxicity of the compound against rat L-6 cell line | ChEMBL. | 15863333 |
| Inhibition (binding) | = 25 % | Inhibition of Trypanosoma cruzi recombinant trypanothione reductase at 85 uM | ChEMBL. | 18558492 |
| Inhibition (binding) | = 29.95 % | Inhibition of electric eel AChE at 2 mg/ml by Ellman's method | ChEMBL. | 23062825 |
| Inhibition (binding) | = 45 % | Inhibition of Trypanosoma cruzi recombinant trypanothione reductase at 200 uM | ChEMBL. | 18558492 |
| Inhibition (binding) | = 45.25 % | Inhibition of horse BChE at 2 mg/ml by Ellman's method | ChEMBL. | 23062825 |
| Inhibition (binding) | = 73 % | Inhibition of Trypanosoma cruzi recombinant trypanothione reductase at 400 uM | ChEMBL. | 18558492 |
| Inhibition (binding) | = 91 % | Inhibition of Trypanosoma cruzi recombinant trypanothione reductase at 800 uM | ChEMBL. | 18558492 |
| Inhibition (ADMET) | = 100.9377445 % | Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM | ChEMBL. | 23571415 |
| Inhibition (ADMET) | = 111.4583411 % | Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM | ChEMBL. | 23571415 |
| Kd (functional) | = 6.55 | Antagonist activity at histamine H3 receptor in guinea pig ileum assessed as inhibition of (R)-alpha-methylhistamine-induced response | ChEMBL. | 18683917 |
| Ki (binding) | > 5 | Displacement of [3H]mepyramine from human histamine H1 receptor | ChEMBL. | 18683917 |
| Ki (binding) | > 5 | Displacement of [3H]tiotidine from human histamine H2 receptor | ChEMBL. | 18683917 |
| Ki (binding) | > 5 | Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells | ChEMBL. | 18683917 |
| Ki (binding) | = 6.18 | Displacement of [3H]rauwolscine from human adrenergic alpha 2C10 receptor expressed in mouse LTK- cells | ChEMBL. | 18683917 |
| Ki (binding) | = 7.61 | Displacement of [3H]NAMH from histamine H3 receptor in rat cortex | ChEMBL. | 18683917 |
| Ki (binding) | = 7.61 | Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor | ChEMBL. | 19588934 |
| Ki (binding) | = 7.91 | Displacement of [3H]NAMH from rat full length histamine H3 receptor expressed in rat C6 cells | ChEMBL. | 18683917 |
| Ki (binding) | = 7.98 | Displacement of [3H]rauwolscine from human adrenergic alpha 2C4 receptor expressed in mouse LTK- cells | ChEMBL. | 18683917 |
| Ki (binding) | = 8.27 | Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells | ChEMBL. | 18683917 |
| Ki (binding) | = 8.27 | Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells | ChEMBL. | 19588934 |
| Ki (binding) | = 8.3 | Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in CHO-K1 cells | ChEMBL. | 18774720 |
| Ki (binding) | = 8.46 | Displacement of [3H]NAMH from histamine H3 receptor in human cortex | ChEMBL. | 18683917 |
| Ki (binding) | = 5.37 nM | Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells | ChEMBL. | 18683917 |
| Ki (binding) | = 5.37 nM | Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells | ChEMBL. | 19588934 |
| Ki (binding) | = 10.6 nM | Displacement of [3H]rauwolscine from human adrenergic alpha 2C4 receptor expressed in mouse LTK- cells | ChEMBL. | 18683917 |
| Ki (binding) | = 24.5 nM | Displacement of [3H]NAMH from rat full length histamine H3 receptor expressed in rat C6 cells | ChEMBL. | 18683917 |
| Ki (binding) | = 24.5 nM | Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor | ChEMBL. | 19588934 |
| Ki (binding) | = 66 nM | Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex | ChEMBL. | 18194865 |
| Ki (binding) | = 66 nM | Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex | ChEMBL. | 18194865 |
| pKb (binding) | Antagonist activity at rat full length histamine H3 receptor expressed in rat C6 cells assessed as inhibition of [35S]gammaGTP binding relative to control | ChEMBL. | 18683917 | |
| pKb (functional) | Antagonist activity at rat full length histamine H3 receptor assessed as inhibition of (R)-alpha-methylhistamine-induced intracellular calcium release by FLIPR | ChEMBL. | 18683917 | |
| pKb (functional) | = 6.14 | Antagonist activity at human full length histamine H3 receptor expressed in rat C6 cells assessed as inhibition of forskolin-induced cAMP release by SPA | ChEMBL. | 18683917 |
| pKb (functional) | = 6.99 | Antagonist activity at rat full length histamine H3 receptor expressed in HEK cells assessed as inhibition of forskolin-induced intracellular calcium release by SPA | ChEMBL. | 18683917 |
| pKb (binding) | = 7.96 | Antagonist activity at human full length histamine H3 receptor expressed in HEK cells assessed as inhibition of [35S]gammaGTP binding relative to control | ChEMBL. | 18683917 |
| pKb (functional) | = 8.08 | Antagonist activity at human full length histamine H3 receptor expressed in HEK293 cells assessed as inhibition of (R)-alpha-methylhistamine-induced intracellular calcium release by FLIPR | ChEMBL. | 18683917 |
| Potency (functional) | 0.0952 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 2.5119 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 2.5119 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 6.3096 um | PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 7.9433 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] | ChEMBL. | No reference |
| Potency (functional) | 23.7101 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Selectivity index (functional) | = 14 uM | Selectivity Index is expressed as the ratio of cytotoxicity (IC50) against rat L-6 cell line to that of antiplasmodial activity (IC50) of chloroquine-resistant strain FcB1 of Plasmodium falciparum | ChEMBL. | 15863333 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | 15863333 | ||
| Entamoeba histolytica | ChEMBL23 |
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.
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
- Search by CAS
- Search by CAS
- ChEMBL: CHEMBL191703
- PubChem: 441082
Bibliographic References
7 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.