Detailed information for compound 921642
Basic information
Technical information
- Name: Unnamed compound
- MW: 399.719 | Formula: C18H13Cl3O2S
-
H donors: 1
H acceptors: 2
LogP: 5.81
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1c(Cl)cccc1Cl
- InChi: 1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2
- InChiKey: WOBNNXBIQRYYDO-UHFFFAOYSA-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 1, subfamily A, polypeptide 2 | Starlite/ChEMBL | References |
| Homo sapiens | malate dehydrogenase 1, NAD (soluble) | Starlite/ChEMBL | References |
| Homo sapiens | lactate dehydrogenase B | Starlite/ChEMBL | References |
| Homo sapiens | malate dehydrogenase 2, NAD (mitochondrial) | Starlite/ChEMBL | References |
| Homo sapiens | lactate dehydrogenase C | Starlite/ChEMBL | References |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 9 | Starlite/ChEMBL | References |
| Homo sapiens | cytochrome P450, family 2, subfamily D, polypeptide 6 | Starlite/ChEMBL | References |
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | Cytochrome P450 family protein | cytochrome P450, family 1, subfamily A, polypeptide 2 | 516 aa | 470 aa | 26.2 % |
| Mycobacterium tuberculosis | Probable cytochrome P450 136 Cyp136 | cytochrome P450, family 2, subfamily C, polypeptide 9 | 490 aa | 441 aa | 21.8 % |
| Schistosoma mansoni | malate dehydrogenase | malate dehydrogenase 1, NAD (soluble) | 352 aa | 343 aa | 25.1 % |
| Brugia malayi | cytochrome P450 | cytochrome P450, family 3, subfamily A, polypeptide 4 | 502 aa | 492 aa | 24.2 % |
| Plasmodium falciparum | lactate dehydrogenase, putative | lactate dehydrogenase C | 332 aa | 307 aa | 29.6 % |
| Entamoeba histolytica | malate dehydrogenase, putative | lactate dehydrogenase B | 334 aa | 300 aa | 22.0 % |
| Brugia malayi | cytochrome P450 | cytochrome P450, family 2, subfamily D, polypeptide 6 | 497 aa | 425 aa | 32.0 % |
| Plasmodium falciparum | L-lactate dehydrogenase | malate dehydrogenase 2, NAD (mitochondrial) | 296 aa | 319 aa | 24.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | glycosomal malate dehydrogenase | 0.0108 | 0.5876 | 0.7271 |
| Trypanosoma cruzi | malate dehydrogenase, putative | 0.0108 | 0.5876 | 0.7271 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0116 | 0.66 | 1 |
| Echinococcus granulosus | L lactate dehydrogenase B chain | 0.0154 | 1 | 1 |
| Echinococcus multilocularis | malate dehydrogenase | 0.0108 | 0.5876 | 0.4642 |
| Trypanosoma cruzi | cytosolic malate dehydrogenase, putative | 0.0116 | 0.66 | 1 |
| Giardia lamblia | Malate dehydrogenase | 0.0116 | 0.66 | 0.5 |
| Echinococcus multilocularis | lactate dehydrogenase a | 0.0154 | 1 | 1 |
| Echinococcus granulosus | lactate dehydrogenase a | 0.0154 | 1 | 1 |
| Leishmania major | malate dehydrogenase | 0.0108 | 0.5876 | 0.3186 |
| Schistosoma mansoni | malate dehydrogenase | 0.0116 | 0.66 | 0.4382 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0116 | 0.66 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0116 | 0.66 | 1 |
| Plasmodium falciparum | malate dehydrogenase | 0.0154 | 1 | 1 |
| Leishmania major | glycosomal malate dehydrogenase | 0.0108 | 0.5876 | 0.3186 |
| Mycobacterium ulcerans | malate dehydrogenase | 0.0116 | 0.66 | 0.5 |
| Chlamydia trachomatis | malate dehydrogenase | 0.0116 | 0.66 | 0.5 |
| Echinococcus granulosus | malate dehydrogenase | 0.0108 | 0.5876 | 0.4642 |
| Plasmodium vivax | malate dehydrogenase, putative | 0.0154 | 1 | 1 |
| Echinococcus multilocularis | lactate dehydrogenase a | 0.0154 | 1 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0116 | 0.66 | 1 |
| Trypanosoma cruzi | glycosomal malate dehydrogenase, putative | 0.0108 | 0.5876 | 0.7271 |
| Plasmodium falciparum | L-lactate dehydrogenase | 0.0154 | 1 | 1 |
| Mycobacterium leprae | PROBABLE MALATE DEHYDROGENASE MDH | 0.0116 | 0.66 | 0.5 |
| Toxoplasma gondii | lactate dehydrogenase LDH2 | 0.0154 | 1 | 0.5 |
| Echinococcus multilocularis | malate dehydrogenase | 0.0108 | 0.5876 | 0.4642 |
| Schistosoma mansoni | malate dehydrogenase | 0.0108 | 0.5876 | 0.3186 |
| Entamoeba histolytica | malate dehydrogenase, putative | 0.0154 | 1 | 1 |
| Mycobacterium tuberculosis | Probable malate dehydrogenase Mdh | 0.0116 | 0.66 | 0.5 |
| Trypanosoma cruzi | cytosolic malate dehydrogenase, putative | 0.0116 | 0.66 | 1 |
| Trypanosoma brucei | cytosolic malate dehydrogenase | 0.0116 | 0.66 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0086 | 0.3948 | 0.5982 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0116 | 0.66 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0116 | 0.66 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0154 | 1 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0116 | 0.66 | 1 |
| Echinococcus granulosus | malate dehydrogenase | 0.0108 | 0.5876 | 0.4642 |
| Wolbachia endosymbiont of Brugia malayi | malate dehydrogenase | 0.0154 | 1 | 0.5 |
| Echinococcus granulosus | cytosolic malate dehydrogenase | 0.0116 | 0.66 | 0.5582 |
| Leishmania major | malate dehydrogenase, putative | 0.0154 | 1 | 1 |
| Toxoplasma gondii | lactate dehydrogenase LDH1 | 0.0154 | 1 | 0.5 |
| Leishmania major | mitochondrial malate dehydrogenase | 0.0108 | 0.5876 | 0.3186 |
| Leishmania major | cytosolic malate dehydrogenase | 0.0116 | 0.66 | 0.4382 |
| Trypanosoma cruzi | mitochondrial malate dehydrogenase, putative | 0.0108 | 0.5876 | 0.7271 |
| Trypanosoma brucei | mitochondrial malate dehydrogenase | 0.0108 | 0.5876 | 0.7271 |
| Loa Loa (eye worm) | malate dehydrogenase | 0.0116 | 0.66 | 0.1755 |
| Trichomonas vaginalis | malate and lactate dehydrogenase, putative | 0.0116 | 0.66 | 1 |
| Echinococcus granulosus | lactate dehydrogenase protein | 0.0154 | 1 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0116 | 0.66 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0116 | 0.66 | 1 |
| Plasmodium vivax | lactate dehydrogenase | 0.0154 | 1 | 1 |
| Echinococcus granulosus | cytosolic malate dehydrogenase | 0.0116 | 0.66 | 0.5582 |
| Schistosoma mansoni | malate dehydrogenase | 0.0116 | 0.66 | 0.4382 |
| Schistosoma mansoni | L-lactate dehydrogenase | 0.0154 | 1 | 1 |
| Toxoplasma gondii | malate dehydrogenase MDH | 0.0154 | 1 | 0.5 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0116 | 0.66 | 1 |
| Echinococcus multilocularis | lactate dehydrogenase protein | 0.0154 | 1 | 1 |
| Echinococcus multilocularis | cytosolic malate dehydrogenase | 0.0116 | 0.66 | 0.5582 |
| Echinococcus granulosus | lactate dehydrogenase a | 0.0154 | 1 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0116 | 0.66 | 1 |
| Trichomonas vaginalis | malate dehydrogenase, putative | 0.0072 | 0.2652 | 0.4018 |
| Brugia malayi | Malate dehydrogenase, cytoplasmic | 0.0116 | 0.66 | 0.1755 |
| Echinococcus multilocularis | lactate dehydrogenase a | 0.0154 | 1 | 1 |
| Trichomonas vaginalis | malate and lactate dehydrogenase, putative | 0.0116 | 0.66 | 1 |
| Trypanosoma cruzi | glycosomal malate dehydrogenase, putative | 0.0108 | 0.5876 | 0.7271 |
| Echinococcus multilocularis | L lactate dehydrogenase B chain | 0.0154 | 1 | 1 |
| Schistosoma mansoni | malate dehydrogenase | 0.0154 | 1 | 1 |
| Trichomonas vaginalis | malate and lactate dehydrogenase, putative | 0.0116 | 0.66 | 1 |
| Trichomonas vaginalis | malate and lactate dehydrogenase, putative | 0.0116 | 0.66 | 1 |
| Echinococcus multilocularis | cytosolic malate dehydrogenase | 0.0116 | 0.66 | 0.5582 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| CL (ADMET) | = 14 ml/min.kg | Clearance in human liver microsomes at 1 uM up to 60 mins by LC-MS/MS analysis | ChEMBL. | 25037916 |
| IC50 (binding) | = 870 nM | Inhibition of human LDH-A by biochemical assay | ChEMBL. | 25466195 |
| IC50 (binding) | = 0.87 uM | Inhibition of LDHA (unknown origin) | ChEMBL. | 25288186 |
| IC50 (ADMET) | > 5 uM | Inhibition of CYP3A4 (unknown origin) | ChEMBL. | 25037916 |
| IC50 (ADMET) | > 5 uM | Inhibition of CYP2D6 (unknown origin) | ChEMBL. | 25037916 |
| IC50 (ADMET) | > 5 uM | Inhibition of CYP2C9 (unknown origin) | ChEMBL. | 25037916 |
| IC50 (ADMET) | > 5 uM | Inhibition of CYP1A2 (unknown origin) | ChEMBL. | 25037916 |
| IC50 (binding) | = 6.9 uM | Inhibition of LDHB (unknown origin) | ChEMBL. | 25288186 |
| IC50 (binding) | >= 10 uM | Inhibition of malate dehydrogenase 1 (unknown origin) | ChEMBL. | 25466195 |
| IC50 (binding) | >= 10 uM | Inhibition of malate dehydrogenase 2 (unknown origin) | ChEMBL. | 25466195 |
| IC50 (binding) | = 24 uM | Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay | ChEMBL. | 25037916 |
| IC50 (binding) | > 100 uM | Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay | ChEMBL. | 25037916 |
| IC50 (binding) | > 100 uM | Inhibition of human recombinant carboxy-terminal His-tagged MDH-1 | ChEMBL. | 25037916 |
| IC50 (binding) | > 100 uM | Inhibition of human recombinant carboxy-terminal His-tagged MDH-2 | ChEMBL. | 25037916 |
| Kd (binding) | = 1.8 uM | Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay | ChEMBL. | 25037916 |
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.
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: CHEMBL3318469
Bibliographic References
3 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.