Detailed information for compound 180717

Basic information

Technical information
  • TDR Targets ID: 180717
  • Name: 136723-26-7
  • MW: 262.778 | Formula: C15H19ClN2
  • H donors: 1 H acceptors: 0 LogP: 4.21 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN1Cc2cccc3c2c(CC1C)c([nH]3)Cl
  • InChi: 1S/C15H19ClN2/c1-3-7-18-9-11-5-4-6-13-14(11)12(8-10(18)2)15(16)17-13/h4-6,10,17H,3,7-9H2,1-2H3
  • InChiKey: UFFKBSBMSIUDNM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (+-)-2-Chloro-3,4,5,6-tetrahydro-4-methyl-5-propyl-1H-azepino[5,4,3-cd]indole Monohydrochloride
  • 3H-Azepino[5,4,3-cd]indole, 2-chloro-2a,4,5,6-tetrahydro-4-methyl-5-propyl-, monohydrochloride
  • AIDS-003560
  • AIDS003560
  • (+-)-2-Chloro-3,4,5,6-tetrahydro-4-methyl-5-propyl-1H-azepino(5,4,3-cd)indole Monohydrochloride
  • 3H-Azepino(5,4,3-cd)indole, 2-chloro-2a,4,5,6-tetrahydro-4-methyl-5-propyl-, monohydrochloride

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
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 2 KasB (beta-ketoacyl-ACP synthase) (KAS I) 0.0069 0.0436 0.0436
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0069 0.0441 0.7684
Mycobacterium ulcerans polyketide synthase 0.0069 0.0441 0.0441
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 2 KasB (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0069 0.0436 0.7601
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0113 0.0883 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0057 0.0318 0.5537
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 1 KasA (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0069 0.0436 0.7601
Mycobacterium ulcerans polyketide synthase MbtC 0.0044 0.0191 0.0191
Entamoeba histolytica fatty acid elongase, putative 0.0132 0.1076 0.5
Mycobacterium ulcerans fatty acid synthase Fas 0.0046 0.0211 0.0211
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0113 0.0883 0.5
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0113 0.0883 0.0883
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0067 0.0422 0.7351
Mycobacterium ulcerans polyketide synthase Pks13 0.0082 0.0573 0.0573
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.0031 0.0031
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1018 1 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0067 0.0422 0.4582
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0113 0.0883 0.0883
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1018 1 1
Mycobacterium leprae Polyketide synthase Pks13 0.0082 0.0573 1
Onchocerca volvulus Fatty acid synthase homolog 0.0092 0.0668 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0066 0.0412 0.0412
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0069 0.0441 0.0441
Toxoplasma gondii type I fatty acid synthase, putative 0.0058 0.0333 0.1033
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0113 0.0883 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0054 0.0289 0.0289
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1018 1 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0057 0.0314 0.0717
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0067 0.0422 0.7351
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0046 0.0211 0.3678
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 1 KasA (beta-ketoacyl-ACP synthase) (KAS I) 0.0069 0.0436 0.0436
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0061 0.0362 0.0362
Toxoplasma gondii type I fatty acid synthase, putative 0.0069 0.0441 0.2786
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0046 0.0211 0.0211
Entamoeba histolytica fatty acid elongase, putative 0.0132 0.1076 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1018 1 1
Mycobacterium ulcerans polyketide synthase Pks9 0.0057 0.0318 0.0318
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0113 0.0883 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1018 1 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0067 0.0422 0.0422
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0069 0.0441 0.7684
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0057 0.0318 0.0318
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0113 0.0883 1
Loa Loa (eye worm) fatty acid synthase 0.003 0.0047 0.0189
Mycobacterium leprae Probable polyketide synthase Pks1 0.0069 0.0441 0.7684
Mycobacterium ulcerans Type I modular polyketide synthase 0.0067 0.0422 0.0422
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1018 1 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0069 0.0441 0.0441
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0113 0.0883 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0061 0.0362 0.0362
Mycobacterium ulcerans polyketide synthase 0.0067 0.0422 0.0422
Loa Loa (eye worm) hypothetical protein 0.0054 0.0286 0.2997
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0047 0.022 0.022
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1018 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0069 0.0441 0.0441
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0113 0.0883 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0067 0.0422 0.0422
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0067 0.0422 0.0422
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0061 0.0362 0.6305
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0067 0.0422 0.0422
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0082 0.0573 0.0573
Onchocerca volvulus 0.009 0.0649 0.9701
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0113 0.0883 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0049 0.0239 0.0239
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0069 0.0441 0.0441
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0082 0.0573 0.0573
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0113 0.0883 0.5
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0095 0.0697 0.7809
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0062 0.0366 0.0366
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0067 0.0422 0.0422
Entamoeba histolytica fatty acid elongase, putative 0.0132 0.1076 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0132 0.1076 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0113 0.0883 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0069 0.0441 0.0441
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0066 0.0412 0.0412
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0067 0.0422 0.0422
Entamoeba histolytica fatty acid elongase, putative 0.0132 0.1076 0.5
Loa Loa (eye worm) hypothetical protein 0.0088 0.063 0.7032

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 uM Ability of the compound to block replication of HIV-1 virus in mock infected MT-4 cells ChEMBL. 1956037
IC50 (functional) > 50 uM Ability of the compound to block replication of HIV-1 virus in mock infected MT-4 cells ChEMBL. 1956037

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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