Detailed information for compound 1215409
Basic information
Technical information
- Name: Unnamed compound
- MW: 495.425 | Formula: C21H24Cl2N6O2S
-
H donors: 2
H acceptors: 4
LogP: 3.17
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1nn(c(c1NS(=O)(=O)c1c(Cl)cc(cc1Cl)c1ccnc(c1)N1CCNCC1)C)C
- InChi: 1S/C21H24Cl2N6O2S/c1-13-20(14(2)28(3)26-13)27-32(30,31)21-17(22)10-16(11-18(21)23)15-4-5-25-19(12-15)29-8-6-24-7-9-29/h4-5,10-12,24,27H,6-9H2,1-3H3
- InChiKey: XMBSZPZJLPTFMV-UHFFFAOYSA-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 |
|---|---|---|---|
| Leishmania major | N-myristoyl transferase, putative | Starlite/ChEMBL | References |
| Homo sapiens | N-myristoyltransferase 1 | Starlite/ChEMBL | References |
| Homo sapiens | N-myristoyltransferase 2 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Plasmodium falciparum | glycylpeptide N-tetradecanoyltransferase | 0.0647947 | 0.556391 | 0.5 |
| Echinococcus granulosus | glycylpeptide N tetradecanoyltransferase | 0.0647947 | 0.556391 | 0.5 |
| Trypanosoma brucei | N-myristoyltransferase | 0.0647947 | 0.556391 | 0.5 |
| Schistosoma mansoni | N-myristoyltransferase | 0.0647947 | 0.556391 | 0.5 |
| Trypanosoma cruzi | N-myristoyl transferase, putative | 0.0647947 | 0.556391 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0825124 | 1 | 1 |
| Entamoeba histolytica | glycylpeptide N-tetradecanoyltransferase, putative | 0.0647947 | 0.556391 | 0.5 |
| Echinococcus multilocularis | glycylpeptide N tetradecanoyltransferase | 0.0647947 | 0.556391 | 0.5 |
| Trichomonas vaginalis | N-myristoyl transferase, putative | 0.0647947 | 0.556391 | 1 |
| Brugia malayi | ecdysteroid receptor | 0.0825124 | 1 | 1 |
| Trypanosoma cruzi | N-myristoyl transferase, putative | 0.0647947 | 0.556391 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0825124 | 1 | 0.5 |
| Plasmodium vivax | glycylpeptide N-tetradecanoyltransferase, putative | 0.0647947 | 0.556391 | 0.5 |
| Leishmania major | N-myristoyl transferase, putative | 0.0647947 | 0.556391 | 0.5 |
| Trypanosoma brucei | N-myristoyl transferase, putative | 0.0647947 | 0.556391 | 0.5 |
| Giardia lamblia | CDC72 | 0.0647947 | 0.556391 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | Trypanocidal activity against bloodstream form of Trypanosoma brucei brucei S427 infected in mouse stage 1 HAT model at 12.5 mg/kg, po bid for 4 days | ChEMBL. | 25412409 | |
| Activity (functional) | Trypanocidal activity against bloodstream form of Trypanosoma brucei rhodesiense STIB900 infected in mouse stage 1 HAT model at 50 mg/kg, po bid for 4 days | ChEMBL. | 25412409 | |
| CC50 (functional) | = 2 uM | MRC5 CC50 (uM) Cytotoxicity | ChEMBL. | No reference |
| CL (ADMET) | = 6 ml/min.kg | Blood clearance in NMRI mouse at 3 mg/kg, iv and 10 mg/kg, po | ChEMBL. | 22148754 |
| CL (ADMET) | = 0.6 ml/min/g | Intrinsic clearance in mouse liver microsomes | ChEMBL. | 22148754 |
| EC50 (functional) | = 0.002 uM | Antimicrobial activity against blood stream form Trypanosoma brucei BSF427 expressing VSG118 after 69 hrs by resazurin-based fluorescent assay | ChEMBL. | 22148754 |
| EC50 (functional) | = 0.002 uM | Antitrypanosomal activity against Trypanosoma brucei BSF427 expressing VSG118 infected in human MRC5 cells assessed as reduction cell viability incubated for 69 hrs by rezasurin dye based assay | ChEMBL. | 25412409 |
| EC50 (ADMET) | = 0.3 uM | Antiproliferative activity against human MRC5 cells assessed as reduction cell viability incubated for 69 hrs by rezasurin dye based assay | ChEMBL. | 25412409 |
| F (ADMET) | = 19 % | Oral bioavailability in NMRI mouse at 10 mg/kg | ChEMBL. | 22148754 |
| Fu (ADMET) | = 11 % | Fraction unbound in mouse plasma | ChEMBL. | 22148754 |
| Fu (ADMET) | = 18 % | Fraction unbound in human plasma | ChEMBL. | 22148754 |
| IC50 (binding) | = 0.002 uM | Inhibition of Leishmania major N-myristoyltransferase using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay | ChEMBL. | 22148754 |
| IC50 (binding) | = 0.003 uM | Inhibition of human N-myristoyltransferase 1 using [3H]myristoyl-CoA and GCGGSKVKPQPPQAK(biotin)-amide as substrate preincubated for 5 mins prior substrate addition measured after 50 mins by streptavidin-coated scintillation proximity assay | ChEMBL. | 22148754 |
| IC50 (binding) | = 0.003 uM | Inhibition of human N-myristoyltransferase 1 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay | ChEMBL. | 25412409 |
| IC50 (binding) | = 0.003 uM | Inhibition of human N-myristoyltransferase 2 assessed as transfer of [3H]-myristic acid to a biotinylated substrate peptide (GCGGSKVKPQPPQAK(biotin)-amide by scintillation proximity assay | ChEMBL. | 25412409 |
| IC50 (functional) | < 0.13 uM | AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) | ChEMBL. | No reference |
| IC50 (functional) | < 0.13 uM | AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) | ChEMBL. | No reference |
| IC50 (functional) | = 0.85 uM | AntiTrypanosoma cruzi activity IC50 (uM) | ChEMBL. | No reference |
| IC50 (functional) | = 1.01 uM | AntiLeishmania activity L. infantum (macrophages) IC50 (uM) | ChEMBL. | No reference |
| IC50 (binding) | = 28 uM | Inhibition of human ERG by automated patch clamp assay | ChEMBL. | 22148754 |
| IC50 (binding) | = 28 uM | Inhibition of human ERG | ChEMBL. | 25412409 |
| Inhibition (binding) | Compound was evaluated for the inhibition of human FECH at 10uM | MMV_PBOX. | No reference | |
| Inhibition (ADMET) | <= 10 % | Inhibition of human CYP1A2 at 1 uM | ChEMBL. | 22148754 |
| Inhibition (ADMET) | <= 10 % | Inhibition of human CYP2C9 at 1 uM | ChEMBL. | 22148754 |
| Inhibition (ADMET) | <= 10 % | Inhibition of human CYP2C19 at 1 uM | ChEMBL. | 22148754 |
| Inhibition (ADMET) | <= 10 % | Inhibition of human CYP2D6 at 1 uM | ChEMBL. | 22148754 |
| Inhibition (ADMET) | <= 10 % | Inhibition of human CYP3A4 at 1 uM | ChEMBL. | 22148754 |
| MCD (functional) | = 50 mg kg-1 | Trypanocidal activity against bloodstream form of Trypanosoma brucei rhodesiense STIB900 infected in twice daily po dosed mouse | ChEMBL. | 25412409 |
| MED (functional) | = 12.5 mg kg-1 | Antitrypanosomal activity in Trypanosoma brucei brucei s427 infected po dosed NMRI mouse assessed as reduction in parasitemia administered twice a day after 3 days post infection for 4 days measured after 30 days | ChEMBL. | 22148754 |
| MED (functional) | = 50 mg kg-1 | Antitrypanosomal activity in Trypanosoma brucei rhodesiense infected po dosed NMRI mouse assessed as reduction in parasitemia administered twice a day after 3 days post infection for 4 days measured after 30 days | ChEMBL. | 22148754 |
| PPB (ADMET) | = 94 % | Plasma protein binding in mouse | ChEMBL. | 25412409 |
| Survival (functional) | Antitrypanosomal activity against Trypanosoma brucei brucei GVR35 infected in NMRI mouse assessed as increase in survival time at 100 mg/kg, po bid administered on day 21 post infection for 5 days after 21 days relative to control | ChEMBL. | 22148754 | |
| T1/2 (ADMET) | = 1.2 hr | Half life in NMRI mouse at 3 mg/kg, iv and 10 mg/kg, po | ChEMBL. | 22148754 |
| Vd (ADMET) | = 0.4 L/Kg | Volume of distribution in NMRI mouse at 3 mg/kg, iv and 10 mg/kg, po | ChEMBL. | 22148754 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Leishmania infantum | ChEMBL23 | ||
| Trypanosoma cruzi | ChEMBL23 | ||
| Homo sapiens | ChEMBL23 | 25412409 | |
| Trypanosoma brucei | ChEMBL23 | 22148754 | |
| Trypanosoma brucei gambiense | 22148754 |
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
- ChEMBL: CHEMBL1230468
Bibliographic References
2 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.