Detailed information for compound 302601

Basic information

Technical information
  • TDR Targets ID: 302601
  • Name: (6aS)-2-methoxy-3-(3-oxo-3-piperidin-1-ylprop oxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]be nzodiazepin-11-one
  • MW: 385.457 | Formula: C21H27N3O4
  • H donors: 0 H acceptors: 2 LogP: 1.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1OCCC(=O)N1CCCCC1)N=C[C@H]1N(C2=O)CCC1
  • InChi: 1S/C21H27N3O4/c1-27-18-12-16-17(22-14-15-6-5-10-24(15)21(16)26)13-19(18)28-11-7-20(25)23-8-3-2-4-9-23/h12-15H,2-11H2,1H3/t15-/m0/s1
  • InChiKey: SMZHWZAIYZVRPT-HNNXBMFYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (6aS)-2-methoxy-3-[3-oxo-3-(1-piperidyl)propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
  • (6aS)-2-methoxy-3-(3-oxo-3-piperidin-1-yl-propoxy)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
  • (6aS)-3-(3-keto-3-piperidino-propoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

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 Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0237 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.3986 1 1
Leishmania major ecotin, putative 0.0237 0 0.5
Loa Loa (eye worm) hypothetical protein 1.3986 1 1
Mycobacterium ulcerans esterase LipW 0.0237 0 0.5
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.0237 0 0.5
Mycobacterium ulcerans lipase/esterase LipN 0.0237 0 0.5
Mycobacterium ulcerans esterase LipC 0.0237 0 0.5
Mycobacterium ulcerans lipase LipU 0.0237 0 0.5
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0237 0 0.5
Mycobacterium tuberculosis Probable esterase LipO 0.0237 0 0.5
Onchocerca volvulus 0.0237 0 0.5
Brugia malayi aryl-acylamidase 0.0237 0 0.5
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0237 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.3986 1 1
Mycobacterium ulcerans carboxylesterase LipQ 0.0237 0 0.5
Mycobacterium ulcerans esterase/lipase 0.0237 0 0.5
Trichomonas vaginalis Esterase, putative 0.0237 0 0.5
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0237 0 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0237 0 0.5
Mycobacterium tuberculosis Probable lipase LipH 0.0237 0 0.5
Mycobacterium ulcerans lipase LipI 0.0237 0 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0237 0 0.5
Mycobacterium tuberculosis Possible esterase LipW 0.0237 0 0.5
Mycobacterium ulcerans membrane-bound esterase LipM 0.0237 0 0.5
Mycobacterium ulcerans esterase LipO 0.0237 0 0.5
Leishmania major hypothetical protein, conserved 0.0237 0 0.5
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0237 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0237 0 0.5
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0237 0 0.5
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0237 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.3986 1 1
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.0237 0 0.5
Mycobacterium ulcerans lipase LipU 0.0237 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0237 0 0.5
Mycobacterium ulcerans lipase LipH 0.0237 0 0.5
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0237 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0237 0 0.5
Mycobacterium tuberculosis Probable esterase LipM 0.0237 0 0.5
Trichomonas vaginalis Esterase, putative 0.0237 0 0.5
Trichomonas vaginalis Esterase, putative 0.0237 0 0.5
Mycobacterium tuberculosis Probable esterase LipC 0.0237 0 0.5
Mycobacterium leprae Possible lipase LipU 0.0237 0 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0237 0 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0237 0 0.5
Echinococcus multilocularis hormone sensitive lipase 1.3986 1 0.5
Mycobacterium tuberculosis Possible lipase LipU 0.0237 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Concentration (functional) = 3.2 uM Concentration of the compound required to inhibit A2780 cell growth when compared with control after incubation for 96 h at 37 C ChEMBL. 15012990
Concentration (functional) = 3.2 uM Concentration of the compound required to inhibit A2780 cell growth when compared with control after incubation for 96 h at 37 C ChEMBL. 15012990
Concentration (functional) = 4.9 uM Concentration of the compound required to inhibit CH1 tumor cell growth when compared with control after incubation for 96 h at 37 C ChEMBL. 15012990
Concentration (functional) = 4.9 uM Concentration of the compound required to inhibit CH1 tumor cell growth when compared with control after incubation for 96 h at 37 C ChEMBL. 15012990
Concentration (functional) = 7.9 uM Concentration of the compound required to inhibit CH1cisR tumor cell growth when compared with control after incubation for 96 h at 37 C ChEMBL. 15012990
Concentration (functional) = 7.9 uM Concentration of the compound required to inhibit CH1cisR tumor cell growth when compared with control after incubation for 96 h at 37 C ChEMBL. 15012990
Concentration (functional) = 14.5 uM Concentration of the compound required to inhibit A2780cisR cell growth when compared with control after incubation for 96 h at 37 C ChEMBL. 15012990
Concentration (functional) = 14.5 uM Concentration of the compound required to inhibit A2780cisR cell growth when compared with control after incubation for 96 h at 37 C ChEMBL. 15012990
Concentration (functional) = 23.5 uM Concentration of the compound required to inhibit SKOV-3 cell growth when compared with control after incubation for 96 h at 37 C ChEMBL. 15012990
Concentration (functional) = 23.5 uM Concentration of the compound required to inhibit SKOV-3 cell growth when compared with control after incubation for 96 h at 37 C ChEMBL. 15012990
DeltaTm (functional) = 0.8 degrees C In vitro induced thermal stabilization of duplex DNA melting after incubation with the compound (20 microM) at 37 C for 0 h ChEMBL. 15012990
DeltaTm (functional) = 0.9 degrees C In vitro induced thermal stabilization of duplex DNA melting after incubation with the compound (20 microM) at 37 C for 4 h ChEMBL. 15012990
DeltaTm (functional) = 1.2 degrees C In vitro induced thermal stabilization of duplex DNA melting after incubation with the compound (20 microM) at 37 C for 18 h ChEMBL. 15012990
RF (functional) = 1.6 Resistance factor was determined as IC50 cisplatin-resistant/parent for human CH1cisR tumour ovarian cell line ChEMBL. 15012990
RF (functional) = 4.5 Resistance factor was determined as IC50 cisplatin-resistant/parent for human A2780 ovarian cell line ChEMBL. 15012990

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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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