Detailed information for compound 1390560

Basic information

Technical information
  • TDR Targets ID: 1390560
  • Name: 3-(5-hydroxy-7-propan-2-yloxy-2H-chromen-4-yl )propanoic acid
  • MW: 278.3 | Formula: C15H18O5
  • H donors: 2 H acceptors: 3 LogP: 1.98 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCC1=CCOc2c1c(O)cc(c2)OC(C)C
  • InChi: 1S/C15H18O5/c1-9(2)20-11-7-12(16)15-10(3-4-14(17)18)5-6-19-13(15)8-11/h5,7-9,16H,3-4,6H2,1-2H3,(H,17,18)
  • InChiKey: OGNGAQZZEMFRBE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(5-hydroxy-7-isopropoxy-2H-chromen-4-yl)propionic acid
  • NSC118770
  • NCGC00014204
  • NSC-118770
  • 3-(5-hydroxy-7-isopropoxy-2H-chromen-4-yl)propanoic acid
  • NCIStruc2_000651
  • NCI118770
  • NCI60_000449
  • NCIStruc1_001969

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major lanosterol synthase, putative 0.0105 0.5121 0.5062
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0127 0.6552 1
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0127 0.6552 1
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0047 0.1386 0.1282
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0127 0.6552 1
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0047 0.1386 0.1377
Loa Loa (eye worm) hypothetical protein 0.0062 0.2347 0.3582
Trypanosoma cruzi geranylgeranyl transferase type II beta subunit, putative 0.0034 0.0561 0.0446
Brugia malayi Cytochrome P450 family protein 0.0028 0.0119 0.0145
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0127 0.6552 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.2347 0.3582
Schistosoma mansoni tyrosine kinase 0.0047 0.1394 0.139
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0127 0.6552 1
Giardia lamblia Rab geranylgeranyltransferase 0.0047 0.1386 0.1377
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0561 0.0446
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0127 0.6552 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0047 0.1386 0.1377
Trypanosoma cruzi lanosterol synthase, putative 0.014 0.7351 0.7319
Trypanosoma cruzi protein farnesyltransferase, putative 0.0127 0.6552 0.6511
Trypanosoma cruzi squalene synthase, putative 0.018 1 1
Leishmania major geranylgeranyltransferase, putative 0.0034 0.0561 0.0446
Loa Loa (eye worm) hypothetical protein 0.0084 0.3766 0.5747
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0047 0.1386 0.1282
Trypanosoma cruzi phytoene synthase, putative 0.0056 0.1967 0.187
Loa Loa (eye worm) hypothetical protein 0.0064 0.2442 0.3726
Trypanosoma brucei squalene synthase, putative 0.018 1 1
Mycobacterium ulcerans zinc metalloprotease 0.0084 0.3766 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0127 0.6552 1
Trypanosoma cruzi hypothetical protein, conserved 0.0047 0.1386 0.1282
Trypanosoma cruzi hypothetical protein, conserved 0.0047 0.1386 0.1282
Loa Loa (eye worm) hypothetical protein 0.0064 0.2442 0.3726
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0084 0.3766 0.334
Trypanosoma cruzi lanosterol synthase, putative 0.014 0.7351 0.7319
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0047 0.1386 0.1377
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0047 0.1386 0.1377
Loa Loa (eye worm) hypothetical protein 0.0064 0.2442 0.3726
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0047 0.1386 0.2115
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0047 0.1394 0.139
Trypanosoma brucei geranylgeranyl transferase type II beta subunit, putative 0.0034 0.0561 0.0446
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0047 0.1386 0.1282
Loa Loa (eye worm) hypothetical protein 0.0084 0.3766 0.5747
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0561 0.0446
Loa Loa (eye worm) hypothetical protein 0.0034 0.0561 0.0856
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0047 0.1386 0.1377
Brugia malayi Peptidase family M13 containing protein 0.0084 0.3766 0.5731
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0034 0.0561 0.0856
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0047 0.1394 0.139
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0047 0.1386 0.1282
Onchocerca volvulus 0.0047 0.1386 0.3842
Loa Loa (eye worm) hypothetical protein 0.0034 0.0561 0.0856
Echinococcus multilocularis Squalene phytoene synthase 0.0056 0.1967 0.2348
Leishmania major hypothetical protein, conserved 0.0056 0.1967 0.187
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0047 0.1386 0.1377
Trypanosoma brucei lanosterol synthase 0.014 0.7351 0.7319
Brugia malayi Cytochrome P450 family protein 0.0028 0.0119 0.0145
Trypanosoma cruzi squalene synthase, putative 0.018 1 1
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.0056 0.1967 1
Giardia lamblia Prenyltransferase 0.0127 0.6552 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.2442 0.3726
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0127 0.6552 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0084 0.3766 0.5349
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0047 0.1386 0.1377
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0047 0.1386 0.1377
Loa Loa (eye worm) hypothetical protein 0.0064 0.2442 0.3726
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0127 0.6552 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.2442 0.3726
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0127 0.6552 0.6511
Echinococcus multilocularis insulin receptor 0.0047 0.1394 0.139
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0047 0.1386 0.1377
Giardia lamblia Rab geranylgeranyltransferase 0.0047 0.1386 0.1377
Toxoplasma gondii hypothetical protein 0.0047 0.1386 0.1377
Echinococcus granulosus endothelin converting enzyme 1 0.0084 0.3766 0.5349
Loa Loa (eye worm) hypothetical protein 0.0047 0.1386 0.2115
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0042 0.1073 0.0855
Toxoplasma gondii peptidase family M13 protein 0.0084 0.3766 0.5349
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0047 0.1386 0.1282
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0047 0.1386 0.1377
Echinococcus granulosus Squalene phytoene synthase 0.0056 0.1967 0.2348
Loa Loa (eye worm) peptidase family M13 containing protein 0.0062 0.2347 0.3582
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.0047 0.1386 0.1377
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.014 0.7351 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.0127 0.6552 0.6511
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0047 0.1386 0.1377
Loa Loa (eye worm) hypothetical protein 0.0062 0.2347 0.3582
Loa Loa (eye worm) peptidase family M13 containing protein 0.0062 0.2347 0.3582
Brugia malayi Cytochrome P450 family protein 0.004 0.0925 0.1379
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0127 0.6552 1
Plasmodium vivax conserved Plasmodium protein, unknown function 0.0093 0.4322 0.6277
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0042 0.1073 0.0855
Schistosoma mansoni hypothetical protein 0.0056 0.1967 0.2348
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0047 0.1386 0.2115
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0119 0.0182
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0047 0.1386 0.1377
Loa Loa (eye worm) TK/INSR protein kinase 0.0047 0.1394 0.2127
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0047 0.1386 0.1377
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0047 0.1386 0.1282
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0084 0.3766 0.5731
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0047 0.1386 0.1282
Loa Loa (eye worm) hypothetical protein 0.0056 0.1967 0.3003
Schistosoma mansoni neprilysin-2 (M13 family) 0.0042 0.1073 0.0855
Brugia malayi Protein kinase domain containing protein 0.0047 0.1394 0.2097
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0127 0.6552 1
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0047 0.1386 0.1377
Trypanosoma brucei hypothetical protein, conserved 0.0047 0.1386 0.1282
Mycobacterium ulcerans phytoene synthase, CrtB 0.0056 0.1967 0.5068
Echinococcus multilocularis endothelin converting enzyme 1 0.0084 0.3766 0.5349
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0042 0.1073 0.0855
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0047 0.1386 0.1377
Loa Loa (eye worm) CYP4Cod1 0.0028 0.0119 0.0182
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0047 0.1386 0.1377
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0127 0.6552 1
Leishmania major farnesyltransferase beta subunit 0.0127 0.6552 0.6511
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0119 0.0182
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0127 0.6552 1
Mycobacterium leprae probable zinc metalloprotease 0.0084 0.3766 0.5
Echinococcus granulosus insulin receptor 0.0047 0.1394 0.139
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0047 0.1386 0.2085
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0042 0.1073 0.0855
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0034 0.0561 0.0821
Loa Loa (eye worm) hypothetical protein 0.0084 0.3766 0.5747
Loa Loa (eye worm) hypothetical protein 0.0042 0.1023 0.1561
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0127 0.6552 1
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0047 0.1386 0.1377
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0047 0.1386 0.2085
Loa Loa (eye worm) hypothetical protein 0.0062 0.2347 0.3582
Loa Loa (eye worm) cytochrome P450 family protein 0.004 0.0925 0.1412
Brugia malayi Probable protein farnesyltransferase beta subunit, putative 0.0034 0.0561 0.0821
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0127 0.6552 1
Schistosoma mansoni tyrosine kinase 0.0047 0.1394 0.139

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.1 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.630957344 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.995262315 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.16227766 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
GI50 (functional) -4.736 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) -4.699 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) -4.686 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) -4.671 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) -4.664 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) -4.655 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) -4.618 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) -4.547 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the K-562 Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.43 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) -4.28 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
Potency (ADMET) = 0.1 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 0.631 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] 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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