Detailed information for compound 1646584

Basic information

Technical information
  • TDR Targets ID: 1646584
  • Name: 1-methyl-5,7-diphenyl-6-(3,4,5,6-tetrahydropy ridin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-qu inoline hydrochloride
  • MW: 423.033 | Formula: C27H35ClN2
  • H donors: 0 H acceptors: 0 LogP: 5.62 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCCC2C1CC(c1ccccc1)C(C2c1ccccc1)C1=NCCCC1.Cl
  • InChi: 1S/C27H34N2.ClH/c1-29-18-10-15-22-25(29)19-23(20-11-4-2-5-12-20)27(24-16-8-9-17-28-24)26(22)21-13-6-3-7-14-21;/h2-7,11-14,22-23,25-27H,8-10,15-19H2,1H3;1H
  • InChiKey: OFACYIYGLBCJSK-UHFFFAOYSA-N  

Network

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Synonyms

  • 14509-96-7
  • Lobinaline hydrochloride
  • NSC109444

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 phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0708 0.2997 0.4035
Loa Loa (eye worm) fatty acid synthase 0.0903 0.4361 0.4429
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0944 0.465 0.624
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0887 0.4251 0.57
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0887 0.4251 0.5724
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0708 0.2997 0.4035
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0657 0.2638 0.3552
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0577 0.2076 0.2754
Mycobacterium ulcerans thioesterase TesA 0.0763 0.3376 0.4546
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0944 0.465 0.6261
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0887 0.4251 0.4251
Toxoplasma gondii type I fatty acid synthase, putative 0.0651 0.2596 0.3922
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.052 0.1676 0.2257
Mycobacterium ulcerans Type I modular polyketide synthase 0.0887 0.4251 0.5724
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0944 0.465 0.624
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0944 0.465 0.6261
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0887 0.425 0.5722
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0594 0.2191 0.2723
Mycobacterium leprae Probable polyketide synthase Pks1 0.0944 0.465 0.624
Onchocerca volvulus 0.1593 0.9201 0.9285
Brugia malayi AMP-binding enzyme family protein 0.0855 0.4025 0.4025
Mycobacterium ulcerans polyketide synthase Pks9 0.0577 0.2076 0.2796
Mycobacterium ulcerans Type I modular polyketide synthase 0.0887 0.4251 0.5724
Mycobacterium ulcerans polyketide synthase Pks13 0.134 0.7426 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0944 0.465 0.6261
Mycobacterium leprae Polyketide synthase Pks13 0.134 0.7426 1
Mycobacterium ulcerans polyketide synthase 0.0944 0.465 0.6261
Mycobacterium ulcerans polyketide synthase 0.0887 0.4251 0.5724
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0763 0.3376 0.4514
Mycobacterium ulcerans thioesterase 0.0763 0.3376 0.4546
Loa Loa (eye worm) hypothetical protein 0.0485 0.1428 0.0589
Toxoplasma gondii type I fatty acid synthase, putative 0.0944 0.465 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0855 0.4025 0.3988
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0887 0.4251 0.5724
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0287 0.0038 0.0051
Mycobacterium ulcerans fatty acid synthase Fas 0.0287 0.0043 0.0058
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0887 0.4251 0.5724
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0721 0.3081 0.4149
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0944 0.465 0.6261
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0708 0.2997 0.4001
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.037 0.0622 0.0838
Mycobacterium tuberculosis Probable thioesterase TesA 0.0763 0.3376 0.4546
Mycobacterium ulcerans Type I modular polyketide synthase 0.0887 0.4251 0.5724
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0944 0.465 0.6261
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0887 0.4251 0.5724
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0887 0.425 0.5722
Mycobacterium tuberculosis Polyketide synthase Pks13 0.134 0.7426 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0577 0.2076 0.2796
Onchocerca volvulus Fatty acid synthase homolog 0.165 0.96 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0855 0.4025 0.5419
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0887 0.4251 0.57
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0287 0.0043 0.0058
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.134 0.7426 1
Loa Loa (eye worm) hypothetical protein 0.1509 0.8616 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.795 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
GI50 (functional) -4.771 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) -4.707 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) -4.694 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.498 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) -4.189 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) -4.141 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) -4.066 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 SN12C 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

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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