Detailed information for compound 1621552

Basic information

Technical information
  • TDR Targets ID: 1621552
  • Name: 1-[2-(3-chloropropyl)phenyl]-3,4-dihydroisoqu inoline hydrochloride
  • MW: 320.256 | Formula: C18H19Cl2N
  • H donors: 0 H acceptors: 0 LogP: 5.31 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCCc1ccccc1C1=NCCc2c1cccc2.Cl
  • InChi: 1S/C18H18ClN.ClH/c19-12-5-8-14-6-1-3-9-16(14)18-17-10-4-2-7-15(17)11-13-20-18;/h1-4,6-7,9-10H,5,8,11-13H2;1H
  • InChiKey: PFGOVZLHIAVTIF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NSC686940
  • 1-[2-(3-chloropropyl)phenyl]-3,4-dihydroisoquinolin-2-ium chloride

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 Probable NADH dehydrogenase Ndh 0.0115 0.0111 0.0309
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1827 0.7136 1
Leishmania major carboxylase, putative 0.0962 0.3584 0.3584
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0342 0.1041 0.2905
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0217 0.0529 0.0742
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0342 0.1041 0.2905
Schistosoma mansoni aspartate carbamoyltransferase 0.0217 0.0529 0.0529
Mycobacterium tuberculosis Probable dehydrogenase 0.0115 0.0111 0.0309
Echinococcus multilocularis acetylcholinesterase 0.0202 0.0464 0.0464
Loa Loa (eye worm) carboxylesterase 0.0202 0.0464 0.0474
Toxoplasma gondii carbamoylphosphate synthetase 0.0217 0.0529 0.0529
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0217 0.0529 0.0529
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0342 0.1041 0.172
Echinococcus granulosus acetylcholinesterase 0.0202 0.0464 0.0464
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0115 0.0111 0.0309
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0342 0.1041 0.2905
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0962 0.3584 1
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0217 0.0529 0.0529
Brugia malayi Sodium/calcium exchanger protein 0.099 0.3701 0.384
Echinococcus multilocularis sodium calcium exchanger 0.2475 0.9795 0.9795
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0342 0.1041 0.172
Schistosoma mansoni microtubule-associated protein tau 0.0738 0.2667 0.2667
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0128 0.0163 0.0456
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0342 0.1041 0.3233
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0431 0.1404 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0202 0.0464 0.0464
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0115 0.0111 0.0309
Echinococcus multilocularis microtubule associated protein 2 0.0738 0.2667 0.2667
Loa Loa (eye worm) solute carrier family 8 0.2475 0.9795 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0202 0.0464 0.0474
Schistosoma mansoni pyruvate carboxylase 0.0962 0.3584 0.3584
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0342 0.1041 0.2905
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0437 0.1429 0.5
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0342 0.1041 0.2905
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0962 0.3584 0.3584
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0431 0.1404 0.5
Echinococcus multilocularis acetylcholinesterase 0.0202 0.0464 0.0464
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0962 0.3584 0.3584
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0342 0.1041 0.2905
Loa Loa (eye worm) hypothetical protein 0.0202 0.0464 0.0474
Mycobacterium tuberculosis Probable reductase 0.0115 0.0111 0.0309
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0342 0.1041 0.1041
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0128 0.0163 0.0456
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0217 0.0529 0.1476
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0962 0.3584 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0115 0.0111 0.0309
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0962 0.3584 0.3584
Mycobacterium tuberculosis Probable oxidoreductase 0.0128 0.0163 0.0456
Chlamydia trachomatis biotin carboxylase 0.0873 0.3221 1
Echinococcus granulosus carboxylesterase 5A 0.0202 0.0464 0.0464
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0962 0.3584 1
Mycobacterium ulcerans pyruvate carboxylase 0.0962 0.3584 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0342 0.1041 0.2905
Toxoplasma gondii pyruvate carboxylase 0.0962 0.3584 0.3584
Plasmodium falciparum carbamoyl phosphate synthetase 0.0217 0.0529 0.0742
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1827 0.7136 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0962 0.3584 1
Loa Loa (eye worm) hypothetical protein 0.099 0.3701 0.3778
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0962 0.3584 0.5922
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0342 0.1041 0.1041
Echinococcus granulosus sodium calcium exchanger 0.2475 0.9795 0.9795
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0202 0.0464 0.0464
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0128 0.0163 0.0456
Brugia malayi Carboxyl transferase domain containing protein 0.2436 0.9637 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0342 0.1041 0.2905
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0217 0.0529 0.0874
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0342 0.1041 0.2905
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0342 0.1041 0.2905
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0962 0.3584 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.0464 0.0474
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0342 0.1041 0.1041
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0962 0.3584 0.5922
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0962 0.3584 0.3584
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0437 0.1429 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0342 0.1041 0.2905
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0217 0.0529 0.0874
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0115 0.0111 0.0309
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0342 0.1041 0.1041
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0217 0.0529 0.1476
Leishmania major carbamoyl-phosphate synthase, putative 0.0217 0.0529 0.0529
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0217 0.0529 0.0529
Schistosoma mansoni sodium/calcium exchanger 0.2475 0.9795 0.9795
Trypanosoma cruzi acetyl-CoA carboxylase 0.1563 0.6053 1
Trypanosoma brucei unspecified product 0.0632 0.2232 0.2232
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.2436 0.9637 0.9838
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0962 0.3584 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0962 0.3584 0.3584
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0342 0.1041 0.172
Echinococcus granulosus microtubule associated protein 2 0.0738 0.2667 0.2667
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0962 0.3584 1
Brugia malayi Carboxylesterase family protein 0.0202 0.0464 0.0482
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0962 0.3584 0.3584
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0342 0.1041 0.1041
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0342 0.1041 0.2905
Brugia malayi Carboxylesterase family protein 0.0202 0.0464 0.0482
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0342 0.1041 0.1041
Echinococcus granulosus acetylcholinesterase 0.0202 0.0464 0.0464
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0342 0.1041 0.1041
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0962 0.3584 0.3584

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.012 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) -4.801 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) -4.629 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) -4.315 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) -4.091 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) -4 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) -4 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
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System 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.
 
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

No literature references available for this target.

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