Detailed information for compound 1621806

Basic information

Technical information
  • TDR Targets ID: 1621806
  • Name: 7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methy locta-1,5-diene
  • MW: 389.371 | Formula: C10H12BrCl5
  • H donors: 0 H acceptors: 0 LogP: 4.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cl/C=C/C(C(/C=C/C(CBr)(CCl)Cl)Cl)(Cl)C
  • InChi: 1S/C10H12BrCl5/c1-9(15,4-5-12)8(14)2-3-10(16,6-11)7-13/h2-5,8H,6-7H2,1H3/b3-2+,5-4+
  • InChiKey: HCTBSUXDIUTHQM-MQQKCMAXSA-N  

Network

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Synonyms

  • (1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene
  • 7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methyl-octa-1,5-diene
  • (1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methyl-octa-1,5-diene
  • 72719-90-5
  • 1,5-Octadiene, 7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methyl-
  • 7-(Bromomethyl)-1,3,4,7,8-pentachloro-3-methyl-1,5-octadiene
  • 8-Bromo-1,3,4,7-tetrachloro-7-(chloromethyl)-3-methyl-1,5-octadiene
  • AIDS-132578
  • AIDS132578
  • NSC626778
  • NCI60_008470

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 ulcerans polyketide synthase Pks13 0.0225 0.7447 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0087 0.1662 0.2232
Mycobacterium ulcerans Type I modular polyketide synthase 0.015 0.4298 0.5771
Mycobacterium ulcerans thioesterase TesA 0.0127 0.3349 0.4496
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0148 0.4215 0.5659
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0159 0.4694 0.6281
Mycobacterium ulcerans polyketide synthase 0.015 0.4298 0.5771
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0159 0.4694 0.6302
Toxoplasma gondii type I fatty acid synthase, putative 0.0159 0.4694 1
Mycobacterium ulcerans polyketide synthase Pks9 0.0098 0.2141 0.2875
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.015 0.4298 0.4298
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0142 0.3992 0.3946
Mycobacterium leprae Polyketide synthase Pks13 0.0225 0.7447 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.012 0.3054 0.4067
Toxoplasma gondii type I fatty acid synthase, putative 0.0108 0.2575 0.3829
Mycobacterium ulcerans Type I modular polyketide synthase 0.015 0.4298 0.5771
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.012 0.3054 0.41
Onchocerca volvulus Fatty acid synthase homolog 0.0275 0.9521 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0225 0.7447 1
Loa Loa (eye worm) fatty acid synthase 0.015 0.4325 0.4381
Mycobacterium ulcerans thioesterase 0.0127 0.3349 0.4496
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.015 0.4298 0.5771
Mycobacterium ulcerans Type I modular polyketide synthase 0.015 0.4298 0.5771
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0099 0.2173 0.2658
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0098 0.2141 0.2875
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0122 0.3138 0.4213
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0159 0.4694 0.6281
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0159 0.4694 0.6302
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.015 0.4298 0.5771
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.012 0.3054 0.41
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0142 0.3992 0.536
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.015 0.4298 0.5771
Mycobacterium tuberculosis Probable thioesterase TesA 0.0127 0.3349 0.4496
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0159 0.4694 0.6302
Mycobacterium ulcerans fatty acid synthase Fas 0.0048 0.0042 0.0057
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0127 0.3349 0.4465
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.015 0.4298 0.5771
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.005 0.0119 0.016
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0062 0.0617 0.0829
Loa Loa (eye worm) hypothetical protein 0.0083 0.1498 0.0689
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.015 0.4298 0.5747
Loa Loa (eye worm) hypothetical protein 0.0253 0.8628 1
Onchocerca volvulus 0.0265 0.9126 0.9285
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0048 0.0042 0.0057
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0225 0.7447 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0159 0.4694 0.6281
Mycobacterium ulcerans polyketide synthase 0.0159 0.4694 0.6302
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0098 0.2141 0.2834
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0109 0.2617 0.3513
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0159 0.4694 0.6302
Brugia malayi AMP-binding enzyme family protein 0.0142 0.3992 0.3992
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0148 0.4215 0.5659
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.015 0.4298 0.5747
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0159 0.4694 0.6302

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.273 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) -5.725 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) -5.683 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) -5.498 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) -5.472 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.259 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) -5.124 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.84 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

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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