Detailed information for compound 141367
Basic information
Technical information
- TDR Targets ID: 141367
- Name: 1-[(E)-[3-(methylamino)pyridin-2-yl]methylide neamino]thiourea
- MW: 209.271 | Formula: C8H11N5S
-
H donors: 2
H acceptors: 1
LogP: 0.88
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: CNc1cccnc1/C=N/N=C(\S)/N
- InChi: 1S/C8H11N5S/c1-10-6-3-2-4-11-7(6)5-12-13-8(9)14/h2-5,10H,1H3,(H3,9,13,14)/b12-5+
- InChiKey: PRSZSMVFSUELRT-LFYBBSHMSA-N
Network
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Synonyms
- Hydrazinecarbothioamide, 2-[[3-(methylamino)-2-pyridinyl]methylene]-
- NCI60_002149
- NSC266748
- [(3-methylaminopyridin-2-yl)methylideneamino]thiourea
- [(3-methylamino-2-pyridyl)methyleneamino]thiourea
- [(E)-[3-(methylamino)pyridin-2-yl]methylideneamino]thiourea
- [(E)-[3-(methylamino)-2-pyridyl]methyleneamino]thiourea
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ribonucleotide reductase M2 | 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 |
|---|---|---|---|---|
| Brugia malayi | Carboxylesterase family protein | 0.0367 | 0.9995 | 0.9995 |
| Echinococcus granulosus | acetylcholinesterase | 0.0367 | 0.9995 | 1 |
| Trypanosoma cruzi | C-8 sterol isomerase, putative | 0.0367 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0187 | 0.4118 | 0.4118 |
| Echinococcus granulosus | carboxylesterase 5A | 0.0367 | 0.9995 | 1 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.0062 | 0 | 0.5 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.0062 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0367 | 0.9995 | 0.9995 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0367 | 0.9995 | 1 |
| Onchocerca volvulus | 0.0062 | 0 | 0.5 | |
| Trypanosoma brucei | C-8 sterol isomerase, putative | 0.0367 | 1 | 0.5 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.0367 | 0.9995 | 1 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0367 | 0.9995 | 0.9995 |
| Echinococcus granulosus | acetylcholinesterase | 0.0367 | 0.9995 | 1 |
| Onchocerca volvulus | 0.0062 | 0 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0367 | 1 | 1 |
| Onchocerca volvulus | 0.0062 | 0 | 0.5 | |
| Trichomonas vaginalis | spcc417.12 protein, putative | 0.0062 | 0 | 0.5 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0367 | 0.9995 | 1 |
| Brugia malayi | Carboxylesterase family protein | 0.0367 | 0.9995 | 0.9995 |
| Loa Loa (eye worm) | hypothetical protein | 0.0367 | 0.9995 | 0.9995 |
| Leishmania major | C-8 sterol isomerase-like protein | 0.0367 | 1 | 0.5 |
| Onchocerca volvulus | 0.0062 | 0 | 0.5 | |
| Mycobacterium ulcerans | carboxylesterase, LipT | 0.0062 | 0 | 0.5 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0367 | 0.9995 | 1 |
| Onchocerca volvulus | 0.0062 | 0 | 0.5 | |
| Mycobacterium tuberculosis | Carboxylesterase LipT | 0.0062 | 0 | 0.5 |
| Loa Loa (eye worm) | carboxylesterase | 0.0367 | 0.9995 | 0.9995 |
| Trichomonas vaginalis | carboxylesterase domain containing protein, putative | 0.0062 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Average survival (functional) | = 11.8 day | Average survival time includes only those mice that died prior to day 40(daily dosage 40 mg/kg) | ChEMBL. | 8691457 |
| Average survival (functional) | = 11.8 day | Average survival time includes only those mice that died prior to day 40(daily dosage 40 mg/kg) | ChEMBL. | 8691457 |
| GI50 (functional) | -6.555 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -6.479 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -6.395 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -6.249 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -6.164 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -6.071 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -5.877 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -5.75 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -5.329 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (binding) | = 1 uM | Inhibitory activity against CDP reductase. | ChEMBL. | 8691457 |
| IC50 (binding) | = 1 uM | Inhibitory activity against CDP reductase. | ChEMBL. | 8691457 |
| IC50 (functional) | = 1.5 uM | Compound was tested for inhibition of L1210 cells growth in culture. | ChEMBL. | 8691457 |
| IC50 (functional) | = 1.5 uM | Compound was tested for inhibition of L1210 cells growth in culture. | ChEMBL. | 8691457 |
| Survivors (functional) | = 0 | Long time survivors(out of 5) are the number of mice that survived for > 60 days relative to the total number of treated mice | ChEMBL. | 8691457 |
| T/C (functional) | = 148 | T/C(100) represents the ratio of the survival time of treated to control animals x 100(daily dosage 40 mg/kg) | ChEMBL. | 8691457 |
| Weight (functional) | = -2.9 % | Average change in body weight from onset to termination of therapy(daily dosage 40 mg/kg) | ChEMBL. | 8691457 |
| Weight (functional) | = -2.9 % | Average change in body weight from onset to termination of therapy(daily dosage 40 mg/kg) | ChEMBL. | 8691457 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Mus musculus | ChEMBL23 | 8691457 |
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: CHEMBL87471
- PubChem: 9555629
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.