Detailed information for compound 48594
Basic information
Technical information
- TDR Targets ID: 48594
- Name: 9-amino-N-(2-dimethylaminoethyl)acridine-3-ca rboxamide
- MW: 308.378 | Formula: C18H20N4O
-
H donors: 2
H acceptors: 2
LogP: 2.16
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CN(CCNC(=O)c1ccc2c(c1)nc1c(c2N)cccc1)C
- InChi: 1S/C18H20N4O/c1-22(2)10-9-20-18(23)12-7-8-14-16(11-12)21-15-6-4-3-5-13(15)17(14)19/h3-8,11H,9-10H2,1-2H3,(H2,19,21)(H,20,23)
- InChiKey: MUEZPZYBMMFYRX-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 9-amino-N-(2-dimethylaminoethyl)-3-acridinecarboxamide
- 9-azanyl-N-(2-dimethylaminoethyl)acridine-3-carboxamide
- 91549-71-2
- CCRIS 4454
- 9-Amino-N-(2-(dimethylamino)ethyl)-3-acridinecarboxamide
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 |
|---|---|---|---|---|
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.3522 | 1 | 0.5 |
| Brugia malayi | dihydrofolate reductase family protein | 0.2491 | 0.6972 | 1 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.3522 | 1 | 1 |
| Echinococcus multilocularis | dihydrofolate reductase | 0.2491 | 0.6972 | 1 |
| Mycobacterium ulcerans | dihydrofolate reductase DfrA | 0.2491 | 0.6972 | 1 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.2491 | 0.6972 | 1 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.3522 | 1 | 0.5 |
| Echinococcus multilocularis | thymidylate synthase | 0.2018 | 0.5582 | 0.8007 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.096 | 0.2475 | 0.5 |
| Echinococcus granulosus | geminin | 0.0164 | 0.0138 | 0.0198 |
| Chlamydia trachomatis | dihydrofolate reductase | 0.2491 | 0.6972 | 0.5 |
| Echinococcus granulosus | thymidylate synthase | 0.2018 | 0.5582 | 0.8007 |
| Echinococcus multilocularis | geminin | 0.0164 | 0.0138 | 0.0198 |
| Brugia malayi | thymidylate synthase | 0.2018 | 0.5582 | 0.8007 |
| Loa Loa (eye worm) | dihydrofolate reductase | 0.2491 | 0.6972 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0164 | 0.0138 | 0.0198 |
| Brugia malayi | hypothetical protein | 0.096 | 0.2475 | 0.355 |
| Schistosoma mansoni | hypothetical protein | 0.0164 | 0.0138 | 0.0198 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.3522 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.2018 | 0.5582 | 0.691 |
| Loa Loa (eye worm) | thymidylate synthase | 0.2018 | 0.5582 | 0.8007 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.3522 | 1 | 0.5 |
| Schistosoma mansoni | dihydrofolate reductase | 0.2491 | 0.6972 | 1 |
| Echinococcus granulosus | dihydrofolate reductase | 0.2491 | 0.6972 | 1 |
| Onchocerca volvulus | 0.2018 | 0.5582 | 1 | |
| Brugia malayi | Dihydrofolate reductase | 0.2491 | 0.6972 | 1 |
| Mycobacterium leprae | DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) | 0.2491 | 0.6972 | 1 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.2018 | 0.5582 | 0.8007 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | > 2000 nM | Evaluated for concentration which when added to cultures of L1210 leukemia cells for a period of 70 h reduces cell numbers of 50% of control cultures | ChEMBL. | 3572974 |
| IC50 (functional) | > 2000 nM | Evaluated for concentration which when added to cultures of L1210 leukemia cells for a period of 70 h reduces cell numbers of 50% of control cultures | ChEMBL. | 3572974 |
| ID50 (functional) | > 2000 nM | Concentration required for 50% reduction of counted L1210 cells upon exposure for a period of 70h | ChEMBL. | 6492078 |
| ID50 (functional) | > 2000 nM | Concentration required for 50% reduction of counted L1210 cells upon exposure for a period of 70h | ChEMBL. | 6492078 |
| ID50 (functional) | > 5000 nM | Concentration of the compound required for 50% reduction of counted HCT-8 cells upon exposure for a period of 70h | ChEMBL. | 6492078 |
| ID50 (functional) | > 5000 nM | Concentration of the compound required for 50% reduction of counted HCT-8 cells upon exposure for a period of 70h | ChEMBL. | 6492078 |
| ILS (functional) | NA 0 | Percentage increase in life span treated animals over those of controls injected with P388 leukemia cells; NA means no activity (ILS<20%) at all dose levels | ChEMBL. | 3572974 |
| Log K (ADMET) | = 7.18 | Logarithmic association constant determined by ethidium displacement from DNA co-polymers (adenine & thymine) | ChEMBL. | 6492078 |
| Log K (binding) | = 7.18 | Logarithm of association constant for binding to DNA by ethidium displacement | ChEMBL. | 3572974 |
| Log K (ADMET) | = 7.66 | Logarithmic association constant determined by ethidium displacement from DNA co-polymers (G + C) | ChEMBL. | 6492078 |
| Log K (binding) | = 7.66 | Logarithm of association constant for binding to DNA by ethidium displacement | ChEMBL. | 3572974 |
| Log K delta (binding) | = 0.48 | Difference between log K of (AT) and log K of (GC) DNA binding | ChEMBL. | 3572974 |
| OD (functional) | = 250 mg kg-1 | Compound administered intraperitoneally was evaluated for optimal dose (OD) given per day after inoculation of 10e 6 P388 leukemia cells for highest nontoxic dose | ChEMBL. | 3572974 |
| OD (functional) | = 250 mg kg-1 | Compound administered intraperitoneally was evaluated for optimal dose (OD) given per day after inoculation of 10e 6 P388 leukemia cells for highest nontoxic dose | ChEMBL. | 3572974 |
| Ratio (functional) | 0 | Ratio of DNA dissociation constant from calf thymus; ND means no data | ChEMBL. | 3572974 |
| Ratio (functional) | = 3.6 | Ratio T3/T2 of DNA dissociation constant from calf thymus | ChEMBL. | 3572974 |
| Ratio (functional) | = 4.5 | Ratio T2/T1 of DNA dissociation constant from calf thymus | ChEMBL. | 3572974 |
| Rm | = -1.06 | Lipophilicity (Rm) (RP-TLC) | ChEMBL. | 6492078 |
| Time constant T1 (functional) | = 6 ms | DNA dissociation constant from calf thymus | ChEMBL. | 3572974 |
| Time constant T2 (functional) | = 27 ms | DNA dissociation constant was determined from calf thymus | ChEMBL. | 3572974 |
| Time constant T3 (functional) | = 98 ms | DNA dissociation constant from calf thymus | ChEMBL. | 3572974 |
| Time constant T4 (functional) | 0 | DNA dissociation constant from calf thymus; ND means no data | ChEMBL. | 3572974 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Mus musculus | ChEMBL23 | 3572974 |
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
- PubChem: 151874
Bibliographic References
2 literature references were collected for this gene.
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