Detailed information for compound 1629176

Basic information

Technical information
  • TDR Targets ID: 1629176
  • Name: 8-bromo-3-(4-chlorophenyl)-1-phenyl-4,9b-dihy dro-3aH-chromeno[3,4-d]pyrazole
  • MW: 439.732 | Formula: C22H16BrClN2O
  • H donors: 0 H acceptors: 0 LogP: 6.12 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C1=NN(C2C1COc1c2cc(cc1)Br)c1ccccc1
  • InChi: 1S/C22H16BrClN2O/c23-15-8-11-20-18(12-15)22-19(13-27-20)21(14-6-9-16(24)10-7-14)25-26(22)17-4-2-1-3-5-17/h1-12,19,22H,13H2
  • InChiKey: PHCBCVPVOMIBHS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 8-Bromo-3-(4-chlorophenyl)-1-phenyl-1,3a,4,9b-tetrahydrochromeno[4,3-c]pyrazole
  • AIDS-138890
  • AIDS138890
  • NSC646488
  • NCI60_016076

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
Trichomonas vaginalis PIKK family atypical protein kinase 0.1582 0.7206 0.7178
Trichomonas vaginalis PIKK family atypical protein kinase 0.0406 0.1158 0.107
Trichomonas vaginalis PIKK family atypical protein kinase 0.0716 0.2753 0.268
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0221 0.0206 0.0186
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.2125 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0716 0.2753 0.268
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0328 0.0753 0.066
Loa Loa (eye worm) hypothetical protein 0.0452 0.1394 0.1029
Schistosoma mansoni hypothetical protein 0.031 0.0661 0.0568
Trichomonas vaginalis PIKK family atypical protein kinase 0.1381 0.6174 0.6136
Trichomonas vaginalis PIKK family atypical protein kinase 0.1582 0.7206 0.7178
Trichomonas vaginalis PIKK family atypical protein kinase 0.1259 0.5547 0.5502
Trichomonas vaginalis PIKK family atypical protein kinase 0.1148 0.4975 0.4925
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0496 0.1618 0.1263
Toxoplasma gondii target of rapamycin (TOR), putative 0.1582 0.7206 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1272 0.5611 0.5568
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0496 0.1618 0.1263
Trichomonas vaginalis PIKK family atypical protein kinase 0.2125 1 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.1693 0.7778 0.7756
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.2125 1 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.0426 0.002
Trichomonas vaginalis PIKK family atypical protein kinase 0.2125 1 1
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0406 0.1158 0.0784
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0328 0.0753 0.066
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0406 0.1158 0.107
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0268 0.0445 0.035
Trichomonas vaginalis PIKK family atypical protein kinase 0.0716 0.2753 0.268
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.2125 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0264 0.0426 0.033
Giardia lamblia GTOR 0.2125 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1691 0.7769 0.7747
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.1008 0.4253 0.4195
Trichomonas vaginalis conserved hypothetical protein 0.0452 0.1394 0.1308
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0264 0.0426 0.033
Trichomonas vaginalis PIKK family atypical protein kinase 0.1815 0.8406 0.839
Trichomonas vaginalis PIKK family atypical protein kinase 0.0716 0.2753 0.268
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0406 0.1158 0.107
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0496 0.1618 0.1534
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.2125 1 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.2125 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1691 0.7769 0.7747
Trichomonas vaginalis PIKK family atypical protein kinase 0.0406 0.1158 0.107
Trichomonas vaginalis PIKK family atypical protein kinase 0.115 0.4984 0.4934
Schistosoma mansoni fkbp-rapamycin associated protein 0.0406 0.1158 0.107
Trichomonas vaginalis PIKK family atypical protein kinase 0.1582 0.7206 0.7178
Trichomonas vaginalis PIKK family atypical protein kinase 0.1427 0.641 0.6374
Entamoeba histolytica protein kinase rad3, putative 0.0406 0.1158 0.114
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0716 0.2753 0.268
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.1693 0.7778 0.6934
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0328 0.0753 0.066
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.2125 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.115 0.4984 0.4934
Trichomonas vaginalis conserved hypothetical protein 0.031 0.0661 0.0568
Trichomonas vaginalis PIKK family atypical protein kinase 0.1582 0.7206 0.7178
Loa Loa (eye worm) hypothetical protein 0.0432 0.1289 0.092
Trichomonas vaginalis PIKK family atypical protein kinase 0.1582 0.7206 0.7178
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0406 0.1158 0.107
Trichomonas vaginalis PIKK family atypical protein kinase 0.1582 0.7206 0.7178
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.026 0.0407 0.0311
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.2125 1 1
Brugia malayi FAT domain containing protein 0.031 0.0661 0.0568
Trichomonas vaginalis PIKK family atypical protein kinase 0.115 0.4984 0.4934
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0289 0.0552 0.0533
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0406 0.1158 0.0784
Trichomonas vaginalis PIKK family atypical protein kinase 0.1582 0.7206 0.7178
Entamoeba histolytica hypothetical protein 0.0406 0.1158 0.114
Trichomonas vaginalis PIKK family atypical protein kinase 0.1691 0.7769 0.7747
Entamoeba histolytica hypothetical protein 0.0289 0.0552 0.0533
Echinococcus granulosus serine protein kinase ATM 0.0406 0.1158 0.0784
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0268 0.0445 0.035
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0406 0.1158 0.107
Trichomonas vaginalis PIKK family atypical protein kinase 0.0406 0.1158 0.107
Trichomonas vaginalis PIKK family atypical protein kinase 0.0264 0.0426 0.033
Trichomonas vaginalis PIKK family atypical protein kinase 0.1691 0.7769 0.7747
Trichomonas vaginalis PIKK family atypical protein kinase 0.115 0.4984 0.4934
Trypanosoma cruzi target of rapamycin kinase 3 0.1693 0.7778 0.7756
Loa Loa (eye worm) hypothetical protein 0.031 0.0661 0.0265
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0328 0.0753 0.066
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.2125 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1272 0.5611 0.5568
Trichomonas vaginalis PIKK family atypical protein kinase 0.1148 0.4975 0.4925
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0328 0.0753 0.066
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.031 0.0661 0.0265
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0406 0.1158 0.114
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0229 0.0244 0.0244
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0716 0.2753 0.2446
Trichomonas vaginalis PIKK family atypical protein kinase 0.1148 0.4975 0.4925
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0406 0.1158 0.107
Trichomonas vaginalis PIKK family atypical protein kinase 0.1259 0.5547 0.5502
Trichomonas vaginalis PIKK family atypical protein kinase 0.0574 0.2021 0.1942
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.2125 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.2125 1 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0406 0.1158 0.107
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0716 0.2753 0.268
Trichomonas vaginalis PIKK family atypical protein kinase 0.1272 0.5611 0.5568
Trichomonas vaginalis PIKK family atypical protein kinase 0.0716 0.2753 0.268
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0716 0.2753 0.268
Loa Loa (eye worm) phosphatidylinositol 3 0.0457 0.1417 0.1054
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.2125 1 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0452 0.1394 0.039
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0716 0.2753 0.268
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0328 0.0753 0.066
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0886 0.3625 0.3561
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0201 0.0099 0.0079
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0201 0.0099 0.0079
Loa Loa (eye worm) phosphatidylinositol 3 0.0716 0.2753 0.2446
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0328 0.0753 0.0734
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0716 0.2753 0.2446
Loa Loa (eye worm) hypothetical protein 0.0406 0.1158 0.0784
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0716 0.2753 0.268
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.2125 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0716 0.2753 0.268
Echinococcus multilocularis serine protein kinase ATM 0.0406 0.1158 0.0784
Trichomonas vaginalis PIKK family atypical protein kinase 0.1691 0.7769 0.7747
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.031 0.0661 0.0265
Trichomonas vaginalis PIKK family atypical protein kinase 0.2125 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0688 0.2608 0.2294

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.389 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) -4.224 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) -4.061 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) -4.016 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 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 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 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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