Detailed information for compound 1578815
Basic information
Technical information
- Name: Unnamed compound
- MW: 551.637 | Formula: C35H29N5O2
-
H donors: 3
H acceptors: 3
LogP: 7.58
Rotable bonds: 11
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(Nc1nn(c2c1cccc2)C(=O)Nc1ccc(cc1)Cc1ccccc1)Nc1ccc(cc1)Cc1ccccc1
- InChi: 1S/C35H29N5O2/c41-34(36-29-19-15-27(16-20-29)23-25-9-3-1-4-10-25)38-33-31-13-7-8-14-32(31)40(39-33)35(42)37-30-21-17-28(18-22-30)24-26-11-5-2-6-12-26/h1-22H,23-24H2,(H,37,42)(H2,36,38,39,41)
- InChiKey: BXXDEXOUBTUWQH-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
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 |
|---|---|---|---|---|
| Trypanosoma cruzi | calpain-like cysteine peptidase, putative | 0.0046 | 0.0585 | 0.1369 |
| Schistosoma mansoni | calpain-7 (C02 family) | 0.0046 | 0.0585 | 0.0585 |
| Trypanosoma brucei | calpain-like protein, putative | 0.0046 | 0.0585 | 0.0785 |
| Leishmania major | calpain, putative,cysteine peptidase, Clan CA, family C2, putative | 0.0046 | 0.0585 | 0.1369 |
| Trypanosoma cruzi | cysteine peptidase, Clan CA, family C2, putative | 0.0046 | 0.0585 | 0.1369 |
| Trypanosoma cruzi | cysteine peptidase, Clan CA, family C2, putative | 0.0046 | 0.0585 | 0.1369 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.0132 | 0.3229 | 1 |
| Echinococcus granulosus | calpain | 0.0046 | 0.0585 | 0.0585 |
| Trypanosoma cruzi | cysteine peptidase, Clan CA, family C2, putative | 0.0046 | 0.0585 | 0.1369 |
| Echinococcus multilocularis | sterol regulatory element binding protein | 0.0054 | 0.0852 | 0.0852 |
| Schistosoma mansoni | calpain-7 (C02 family) | 0.0046 | 0.0585 | 0.0585 |
| Trypanosoma cruzi | calpain-like cysteine peptidase, putative | 0.0046 | 0.0585 | 0.1369 |
| Echinococcus granulosus | family C2 unassigned peptidase C02 family | 0.0127 | 0.3056 | 0.3056 |
| Loa Loa (eye worm) | protein-tyrosine phosphatase | 0.0354 | 1 | 1 |
| Echinococcus multilocularis | hypothetical protein | 0.0046 | 0.0585 | 0.0585 |
| Trypanosoma brucei | RNA helicase, putative | 0.0207 | 0.5505 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C2, putative | 0.0046 | 0.0585 | 0.0785 |
| Giardia lamblia | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 0.0062 | 0.1085 | 0.5 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0062 | 0.1085 | 1 |
| Schistosoma mansoni | calpain (C02 family) | 0.0046 | 0.0585 | 0.0585 |
| Trypanosoma cruzi | calpain-like cysteine peptidase, putative | 0.0046 | 0.0585 | 0.1369 |
| Schistosoma mansoni | Mername-AA248 (C02 family) | 0.0046 | 0.0585 | 0.0585 |
| Echinococcus multilocularis | protein dispatched 1 | 0.0054 | 0.0852 | 0.0852 |
| Trypanosoma brucei | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.0132 | 0.3229 | 0.5738 |
| Loa Loa (eye worm) | calpain family protein 1 | 0.0089 | 0.1912 | 0.1912 |
| Trypanosoma brucei | calpain-like protein, putative | 0.0046 | 0.0585 | 0.0785 |
| Echinococcus granulosus | sterol regulatory element binding protein | 0.0054 | 0.0852 | 0.0852 |
| Echinococcus multilocularis | hydroxymethylglutaryl coenzyme A reductase | 0.0132 | 0.3229 | 0.3229 |
| Echinococcus granulosus | Protein patched homolog 1 | 0.0054 | 0.0852 | 0.0852 |
| Brugia malayi | Hydroxymethylglutaryl-coenzyme A reductase family protein | 0.0132 | 0.3229 | 0.3229 |
| Echinococcus multilocularis | Niemann Pick C1 protein | 0.0054 | 0.0852 | 0.0852 |
| Leishmania major | calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative | 0.0046 | 0.0585 | 0.1369 |
| Echinococcus multilocularis | calpain | 0.0046 | 0.0585 | 0.0585 |
| Schistosoma mansoni | niemann-pick C1 (NPC1) | 0.0054 | 0.0852 | 0.0852 |
| Brugia malayi | calpain family protein 1 | 0.0121 | 0.2888 | 0.2888 |
| Loa Loa (eye worm) | calpain family protein 1 | 0.0121 | 0.2888 | 0.2888 |
| Schistosoma mansoni | protein tyrosine phosphatase non-receptor type nt1 | 0.0354 | 1 | 1 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.0132 | 0.3229 | 1 |
| Schistosoma mansoni | family C2 unassigned peptidase (C02 family) | 0.0127 | 0.3056 | 0.3056 |
| Trypanosoma brucei | calpain-like protein, putative | 0.0046 | 0.0585 | 0.0785 |
| Mycobacterium ulcerans | hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase | 0.0132 | 0.3229 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 0.0852 | 0.0852 |
| Echinococcus granulosus | calpain 5 | 0.0046 | 0.0585 | 0.0585 |
| Echinococcus granulosus | hydroxymethylglutaryl coenzyme A reductase | 0.0132 | 0.3229 | 0.3229 |
| Brugia malayi | calpain 7 | 0.0046 | 0.0585 | 0.0585 |
| Echinococcus granulosus | calpain A | 0.0127 | 0.3056 | 0.3056 |
| Trypanosoma cruzi | calpain cysteine peptidase, putative | 0.0046 | 0.0585 | 0.1369 |
| Loa Loa (eye worm) | hypothetical protein | 0.0075 | 0.1493 | 0.1493 |
| Plasmodium vivax | calpain, putative | 0.0046 | 0.0585 | 0.5 |
| Trypanosoma brucei | calpain-like cysteine peptidase, putative | 0.0046 | 0.0585 | 0.0785 |
| Schistosoma mansoni | family C2 unassigned peptidase (C02 family) | 0.0121 | 0.2888 | 0.2888 |
| Schistosoma mansoni | family C2 unassigned peptidase (C02 family) | 0.0127 | 0.3056 | 0.3056 |
| Trypanosoma brucei | antigen, putative | 0.0046 | 0.0585 | 0.0785 |
| Echinococcus multilocularis | calpain family protein 1, d | 0.0089 | 0.1912 | 0.1912 |
| Schistosoma mansoni | calpain C (C02 family) | 0.0046 | 0.0585 | 0.0585 |
| Brugia malayi | calpain 5 | 0.0032 | 0.0165 | 0.0165 |
| Schistosoma mansoni | hydroxymethylglutaryl-CoA reductase (NADPH) | 0.0132 | 0.3229 | 0.3229 |
| Trypanosoma cruzi | cysteine peptidase, Clan CA, family C2, putative | 0.0046 | 0.0585 | 0.1369 |
| Echinococcus multilocularis | family C2 unassigned peptidase (C02 family) | 0.0127 | 0.3056 | 0.3056 |
| Loa Loa (eye worm) | hypothetical protein | 0.0089 | 0.1912 | 0.1912 |
| Trypanosoma cruzi | calpain-like cysteine peptidase, putative | 0.0046 | 0.0585 | 0.1369 |
| Loa Loa (eye worm) | calpain | 0.0046 | 0.0585 | 0.0585 |
| Leishmania major | calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative | 0.0046 | 0.0585 | 0.1369 |
| Loa Loa (eye worm) | hypothetical protein | 0.0132 | 0.3229 | 0.3229 |
| Brugia malayi | calpain family protein 1 | 0.0121 | 0.2888 | 0.2888 |
| Trypanosoma cruzi | calpain-like cysteine peptidase, putative | 0.0046 | 0.0585 | 0.1369 |
| Echinococcus multilocularis | calpain 7 (C02 family) | 0.0046 | 0.0585 | 0.0585 |
| Echinococcus multilocularis | protein patched | 0.0054 | 0.0852 | 0.0852 |
| Entamoeba histolytica | calpain large subunit domain III containing protein | 0.0032 | 0.0165 | 0.5 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0062 | 0.1085 | 1 |
| Brugia malayi | CHE-14 protein | 0.0054 | 0.0852 | 0.0852 |
| Loa Loa (eye worm) | calpain 5 | 0.0032 | 0.0165 | 0.0165 |
| Entamoeba histolytica | protein kinase, putative | 0.0032 | 0.0165 | 0.5 |
| Loa Loa (eye worm) | abnormal chemotaxis protein 14 | 0.0054 | 0.0852 | 0.0852 |
| Trypanosoma brucei | calpain-like protein, putative | 0.0046 | 0.0585 | 0.0785 |
| Schistosoma mansoni | hypothetical protein | 0.0207 | 0.5505 | 0.5505 |
| Onchocerca volvulus | 0.0075 | 0.1493 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0107 | 0.2469 | 0.2469 |
| Echinococcus granulosus | calpain A | 0.0046 | 0.0585 | 0.0585 |
| Leishmania major | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.0132 | 0.3229 | 1 |
| Echinococcus multilocularis | tyrosine protein phosphatase non receptor type | 0.0354 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein phosphatase non receptor type | 0.0354 | 1 | 1 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0062 | 0.1085 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0121 | 0.2888 | 0.2888 |
| Echinococcus granulosus | calpain 7 C02 family | 0.0046 | 0.0585 | 0.0585 |
| Schistosoma mansoni | patched 1 | 0.0054 | 0.0852 | 0.0852 |
| Echinococcus multilocularis | calpain 5 | 0.0046 | 0.0585 | 0.0585 |
| Echinococcus multilocularis | calpain A | 0.0127 | 0.3056 | 0.3056 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.0054 | 0.0852 | 0.0852 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| GI50 (functional) | = 16.3 uM | Growth inhibition of human SR cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | = 18 uM | Growth inhibition of human HOP92 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | = 30.4 uM | Growth inhibition of human RFX393 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | = 33.8 uM | Growth inhibition of human SNB75 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | = 40.5 uM | Growth inhibition of human K562 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | = 41.6 uM | Growth inhibition of human UACC62 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | = 47.1 uM | Growth inhibition of human MDA-MB-231 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | = 59.7 uM | Growth inhibition of human HOP62 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | = 63.2 uM | Growth inhibition of human MOLT4 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | = 70.2 uM | Growth inhibition of human U251 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | = 71 uM | Growth inhibition of human LOXIMVI cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | = 75.6 uM | Growth inhibition of human SF268 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | = 80 uM | Growth inhibition of human DU145 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | = 82.4 uM | Growth inhibition of human A498 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human HL-60(TB) cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human RPMI8226 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human A549 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human EKVX cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human NCI-H226 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human NCI-H23 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human NCI-H322M cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human NCI-H460 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human NCI-H522 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human COLO205 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human HCC2998 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human HCT116 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human HCT15 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human HT-29 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human KM12 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human SW620 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human SF295 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human SF539 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human SNB19 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human MALME-3M cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human M14 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human SK-MEL-2 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human SK-MEL-28 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human SK-MEL-5 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human UACC257 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human IGROV1 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human OVCAR-3 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human OVCAR4 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human OVCAR5 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human OVCAR8 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human SKOV3 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human 786-0 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human ACHN cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human Caki1 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human SN12C cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human TK10 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human UO31 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human PC3 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human MCF7 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human NCI/ADR-RES cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human MDA-MB-435 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human BT549 cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
| GI50 (functional) | > 100 uM | Growth inhibition of human T47D cells after 48 hrs by SRB assay | ChEMBL. | 18485541 |
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: CHEMBL446499
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.