Detailed information for compound 77228

Basic information

Technical information
  • TDR Targets ID: 77228
  • Name: furo[2,3-h]chromen-2-one
  • MW: 186.164 | Formula: C11H6O3
  • H donors: 0 H acceptors: 1 LogP: 2.31 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1ccc2c(o1)c1ccoc1cc2
  • InChi: 1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
  • InChiKey: XDROKJSWHURZGO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-furo[2,3-h][1]benzopyranone
  • angelicin
  • 2-furo[2,3-h]chromenone
  • 39310-13-9
  • 523-50-2
  • ST023306
  • 2H-Furo(2,3-H)-1-benzopyran-2-one
  • 2H-Furo(2,3-h)(1)benzopyran-2-one
  • 3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactone
  • 4-Hydroxy-5-benzofuranacrylic acid gamma-lactone
  • 5-19-04-00447 (Beilstein Handbook Reference)
  • Angecin
  • Angelicin (coumarin deriv)
  • Angelicin (coumarin derivative)
  • Angelicin plus ultraviolet A radiation [Angelicins]
  • BRN 0153970
  • CCRIS 4276
  • Furo(2,3-h)coumarin
  • Furo(5',4':7,8)coumarin
  • HSDB 3554
  • NSC 404563
  • 2-Propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, delta-lactone
  • C09060
  • Isopsoralen
  • 2-Oxo-(2H)-furo(2,3-h)-1-benzopyran
  • A0956_SIGMA
  • Oprea1_022970
  • ZINC00073700
  • 2-Propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, .delta.-lactone
  • 2H-furo[2,3-h]chromen-2-one
  • CHEBI:28928
  • 2H-Furo[2,3-h]-1-benzopyran-2-one
  • Furo[5',4':7,8]coumarin
  • NSC404563

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 Starlite/ChEMBL References

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
Brugia malayi Death domain containing protein 0.0017 0.1368 0.2886
Schistosoma mansoni protein kinase C 0.0007 0.0125 0.0218
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.3579 0.6261
Echinococcus multilocularis unc 13 (munc13) 0.0007 0.0125 0.0125
Schistosoma mansoni thyroid hormone receptor 0.001 0.0483 0.0846
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0483 0.102
Onchocerca volvulus 0.001 0.0483 0.2884
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0483 0.1057
Trichomonas vaginalis AGC family protein kinase 0.0008 0.027 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.0125 0.0273
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0483 0.1057
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.5716 1
Echinococcus multilocularis serine:threonine protein kinase 38 0.0008 0.027 0.027
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.5716 1
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0017 0.1368 0.1368
Brugia malayi hypothetical protein 0.0036 0.3579 0.7548
Schistosoma mansoni ankyrin 23/unc44 0.0017 0.1368 0.2394
Echinococcus multilocularis RNA directed DNA polymerase 0.0038 0.3869 0.3869
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0008 0.027 0.0591
Onchocerca volvulus Netrin receptor homolog 0.0017 0.1368 1
Trichomonas vaginalis AGC family protein kinase 0.0008 0.027 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0483 0.0846
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0483 0.1057
Trichomonas vaginalis AGC family protein kinase 0.0008 0.027 1
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0483 0.2884
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0483 0.0483
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0483 0.1057
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0483 0.0483
Echinococcus granulosus death domain containing protein 0.0017 0.1368 0.1368
Brugia malayi Protein kinase domain containing protein 0.0008 0.027 0.057
Loa Loa (eye worm) AGC/AKT protein kinase 0.0008 0.027 0.0591
Brugia malayi nuclear receptor NHR-88 0.001 0.0483 0.102
Trichomonas vaginalis AGC family protein kinase 0.0008 0.027 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0483 0.102
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0483 0.0483
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0483 0.0846
Schistosoma mansoni unc-13 (munc13) 0.0007 0.0125 0.0218
Loa Loa (eye worm) AGC/PKN protein kinase 0.0008 0.027 0.0591
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0008 0.027 0.0591
Schistosoma mansoni hypothetical protein 0.0017 0.1368 0.2394
Schistosoma mansoni serine/threonine protein kinase 0.0008 0.027 0.0473
Entamoeba histolytica hypothetical protein 0.0036 0.3579 1
Echinococcus granulosus Ankyrin 0.0018 0.1386 0.1386
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0483 0.102
Schistosoma mansoni serine/threonine kinase 0.0008 0.027 0.0473
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0483 0.0483
Brugia malayi Protein kinase domain containing protein 0.0018 0.139 0.2931
Loa Loa (eye worm) hypothetical protein 0.0038 0.3869 0.846
Echinococcus granulosus RNA directed DNA polymerase 0.0038 0.3869 0.3869
Trichomonas vaginalis AGC family protein kinase 0.0008 0.027 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0483 0.102
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0483 0.0483
Echinococcus granulosus protein kinase C gamma type 0.0048 0.5011 0.5011
Echinococcus multilocularis serine:threonine protein kinase N2 0.0008 0.027 0.027
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0483 0.0483
Loa Loa (eye worm) hypothetical protein 0.001 0.0483 0.1057
Echinococcus granulosus protein kinase c iota type 0.0014 0.0975 0.0975
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0483 0.102
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0483 0.0483
Brugia malayi Protein kinase domain containing protein 0.0008 0.027 0.057
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0008 0.027 0.027
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0483 0.0483
Brugia malayi p70 ribosomal S6 kinase beta 0.0008 0.027 0.057
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0089 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0483 0.0846
Entamoeba histolytica hypothetical protein 0.0036 0.3579 1
Schistosoma mansoni netrin receptor unc5 0.0017 0.1368 0.2394
Schistosoma mansoni thyroid hormone receptor 0.001 0.0483 0.0846
Brugia malayi ecdysteroid receptor 0.001 0.0483 0.102
Toxoplasma gondii AGC kinase 0.0008 0.027 0.5
Brugia malayi Protein kinase domain containing protein 0.0008 0.027 0.057
Brugia malayi Uncoordinated protein 44 0.0017 0.1368 0.2886
Echinococcus multilocularis netrin receptor unc 5 0.0017 0.1368 0.1368
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.3579 0.3579
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0483 0.0846
Schistosoma mansoni unc-13 (munc13) 0.0007 0.0125 0.0218
Echinococcus granulosus FTZ F1 alpha 0.001 0.0483 0.0483
Trypanosoma brucei rac serine-threonine kinase, putative 0.0008 0.027 0.5
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0008 0.027 0.027
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0008 0.027 0.027
Echinococcus multilocularis serine:threonine protein kinase N2 0.0008 0.027 0.027
Loa Loa (eye worm) hypothetical protein 0.001 0.0483 0.1057
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0483 0.1057
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0483 0.1057
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0483 0.1057
Schistosoma mansoni nuclear hormone receptor 0.001 0.0483 0.0846
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0483 0.102
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0018 0.1386 0.2425
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0483 0.0483
Echinococcus granulosus netrin receptor unc 5 0.0017 0.1368 0.1368
Entamoeba histolytica hypothetical protein 0.0036 0.3579 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0483 0.0846
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0483 0.102
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0483 0.102
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0038 0.3869 0.3869
Brugia malayi Hr1 repeat family protein 0.0008 0.027 0.057
Loa Loa (eye worm) hypothetical protein 0.0008 0.027 0.0591
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.1368 0.2886
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0483 0.2884
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0483 0.1057
Loa Loa (eye worm) hypothetical protein 0.001 0.0483 0.1057
Loa Loa (eye worm) hypothetical protein 0.0044 0.4573 1
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0007 0.0125 0.0125
Echinococcus multilocularis Ankyrin 0.0018 0.1386 0.1386
Loa Loa (eye worm) hypothetical protein 0.0018 0.1386 0.3031
Trichomonas vaginalis AGC family protein kinase 0.0008 0.027 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0483 0.0483
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0483 0.0483
Echinococcus granulosus protein kinase c epsilon type 0.0015 0.1121 0.1121
Schistosoma mansoni serine/threonine protein kinase 0.0015 0.1121 0.1961
Loa Loa (eye worm) hypothetical protein 0.001 0.0483 0.1057
Loa Loa (eye worm) AGC/NDR protein kinase 0.0008 0.027 0.0591
Schistosoma mansoni serine/threonine protein kinase 0.0008 0.027 0.0473
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.3579 0.3579
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0483 0.102
Echinococcus granulosus serine:threonine protein kinase N2 0.0008 0.027 0.027
Echinococcus granulosus unc 13 munc13 0.0007 0.0125 0.0125
Schistosoma mansoni hypothetical protein 0.0036 0.3579 0.6261
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0483 0.0846
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0483 0.0483
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0483 0.0483
Entamoeba histolytica hypothetical protein 0.0036 0.3579 1
Echinococcus multilocularis serine threonine protein kinase 0.0048 0.5011 0.5011
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0483 0.2884
Echinococcus granulosus Protein kinase C brain isozyme 0.0053 0.5716 0.5716
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0483 0.0846
Echinococcus multilocularis protein kinase c iota type 0.0014 0.0975 0.0975
Trichomonas vaginalis AGC family protein kinase 0.0008 0.027 1
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0008 0.027 0.027
Trichomonas vaginalis AGC family protein kinase 0.0008 0.027 1
Trichomonas vaginalis AGC family protein kinase 0.0008 0.027 1
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0017 0.1368 0.1368
Loa Loa (eye worm) hypothetical protein 0.001 0.0483 0.1057
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0483 0.0846
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.1368 0.2992
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0008 0.027 0.027
Brugia malayi nuclear hormone receptor 0.001 0.0483 0.102
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0483 0.102
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0483 0.0483
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0483 0.0483
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0008 0.027 0.027
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0483 0.102
Trichomonas vaginalis AGC family protein kinase 0.0008 0.027 1
Echinococcus granulosus NDR protein kinase 0.0008 0.027 0.027
Loa Loa (eye worm) hypothetical protein 0.001 0.0483 0.1057
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0483 0.102
Schistosoma mansoni coup transcription factor 0.001 0.0483 0.0846
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0008 0.027 0.0591
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0483 0.0483
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0483 0.102
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0007 0.0125 0.0125
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0483 0.0846
Brugia malayi Protein kinase c protein 2 0.0045 0.4741 1
Schistosoma mansoni serine/threonine protein kinase 0.0008 0.027 0.0473
Trichomonas vaginalis AGC family protein kinase 0.0008 0.027 1
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0008 0.027 0.0591
Loa Loa (eye worm) hypothetical protein 0.0017 0.1368 0.2992
Schistosoma mansoni atypical protein kinase C 0.0014 0.0975 0.1705
Schistosoma mansoni serine/threonine protein kinase 0.0008 0.027 0.0473
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0483 0.102
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0483 0.102
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0483 0.0483
Echinococcus multilocularis protein kinase c epsilon type 0.0015 0.1121 0.1121
Loa Loa (eye worm) hypothetical protein 0.001 0.0483 0.1057
Brugia malayi steroid hormone receptor 0.001 0.0483 0.102
Brugia malayi protein kinase C II. 0.0015 0.1121 0.2364
Loa Loa (eye worm) hypothetical protein 0.001 0.0483 0.1057
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0039 0.4037 0.8827
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0053 0.5716 0.5716
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0015 0.1121 0.2451
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0483 0.102

Activities

Activity type Activity value Assay description Source Reference
1/n (binding) = 0.063 Frequency of binding sites i.e., number of ligands bound per nucleotide ChEMBL. 6854590
Activity (binding) Increase in SIRT1 (unknown origin) deacetylation activity at 10 uM ChEMBL. 25710081
Activity (binding) = 0.063 Compound was evaluated for the frequency of the binding site that is the number of molecules bound to every nucleotide (1/n) ChEMBL. 6540313
Activity (binding) = 15.87 Compound was evaluated for the binding parameter by determining the number of nucleotides occluded by a bound angelicin (n) ChEMBL. 6540313
Activity (functional) = 1.08 % Induction of apoptosis in human Jurkat cells assessed as induction of loss of membrane potential at 2.5 uM after 2 hrs post-irradiation with 20 J/cm'2 by flow cytometry ChEMBL. 20627596
Activity (functional) = 6.63 % Induction of apoptosis in human Jurkat cells assessed as lysosomal dysfunction at 1 uM after 4 hrs post-irradiation with 2.5 J/cm'2 using acridine orange dye by flow cytometry ChEMBL. 20627596
Activity (functional) = 9.82 % Induction of apoptosis in human Jurkat cells assessed as lysosomal dysfunction at 1 uM after 2 hrs post-irradiation with 2.5 J/cm'2 using acridine orange dye by flow cytometry ChEMBL. 20627596
Activity (functional) = 10.2 % Cell cycle arrest in human Jurkat cells assessed as accumulation in G2/M phase at 1 uM irradiated with 20 J/cm'2 after 24 hrs by flow cytometry ChEMBL. 20627596
Activity (functional) = 12.3 % Cell cycle arrest in human Jurkat cells assessed as accumulation in G1 phase at 1 uM irradiated with 20 J/cm'2 after 24 hrs by flow cytometry ChEMBL. 20627596
Activity (functional) = 15.03 % Induction of apoptosis in human Jurkat cells assessed as lysosomal dysfunction at 2.5 uM after 2 hrs post-irradiation with 2.5 J/cm'2 using acridine orange dye by flow cytometry ChEMBL. 20627596
Activity (functional) = 15.82 % Induction of apoptosis in human Jurkat cells assessed as increase in mitochondrial ROS production at 2.5 uM after 6 hrs post-irradiation with 2.5 J/cm'2 by FACS analysis ChEMBL. 20627596
Activity (functional) = 30.8 % Cell cycle arrest in human Jurkat cells assessed as accumulation in subG1 phase at 1 uM irradiated with 20 J/cm'2 after 24 hrs by flow cytometry ChEMBL. 20627596
Activity (functional) = 41.2 % Induction of apoptosis in human Jurkat cells assessed as induction of loss of membrane potential at 2.5 uM after 4 hrs post-irradiation with 20 J/cm'2 by flow cytometry ChEMBL. 20627596
Activity (functional) = 46.7 % Cell cycle arrest in human Jurkat cells assessed as accumulation in S phase at 1 uM irradiated with 20 J/cm'2 after 24 hrs by flow cytometry ChEMBL. 20627596
Activity (functional) = 50.85 % Induction of apoptosis in human Jurkat cells assessed as lysosomal dysfunction at 2.5 uM after 4 hrs post-irradiation with 2.5 J/cm'2 using acridine orange dye by flow cytometry ChEMBL. 20627596
Activity (functional) = 58.8 % Induction of apoptosis in human Jurkat cells assessed as induction of loss of membrane potential at 2.5 uM after 4 hrs post irradiation with 20 J/cm'2 using JC1 staining by FACS ChEMBL. 20627596
Activity (functional) = 98.92 % Induction of apoptosis in human Jurkat cells assessed as induction of loss of membrane potential at 2.5 uM after 2 hrs post-irradiation with 20 J/cm'2 using JC1 staining by FACS ChEMBL. 20627596
Binding constant (binding) = 560 Association constant of the compound to an isolated site calf thymus DNA ChEMBL. 6854590
D50 (functional) = 2.33e-17 Compound was evaluated for the inhibition of RNA synthesis in Ehrlich Ascites tumor cells by irradiation (365 nm) at 1.9 x 10 e-5M ChEMBL. 7277384
D50 (functional) = 2.5e-17 Compound was evaluated for the inhibition of DNA synthesis in Ehrlich Ascites tumor cells by irradiation (365 nm) at 1.9 x 10 e-5M ChEMBL. 7277384
D50 (functional) = 23.3 quanta*10e-18 Compound was evaluated for its ability to inhibit RNA synthesis in ehrlich ascites tumor cells by irradiation(365 nM) ChEMBL. 7205886
D50 (functional) = 23.3 quanta*10e-18 Compound was evaluated for its ability to inhibit RNA synthesis in ehrlich ascites tumor cells by irradiation(365 nM) ChEMBL. 7205886
D50 (functional) = 25 quanta*10e-18 Compound was evaluated for its ability to inhibit DNA synthesis in ehrlich ascites tumor cells by irradiation(365 nM) ChEMBL. 7205886
D50 (functional) = 25 quanta*10e-18 Compound was evaluated for its ability to inhibit DNA synthesis in ehrlich ascites tumor cells by irradiation(365 nM) ChEMBL. 7205886
GI50 (functional) = 1 uM Photocytotoxicity against human Jurkat cells assessed as growth inhibition at 2.5 J/cm'2 irradiation for 30 mins followed by drug treated for 72 hrs by MTT assay ChEMBL. 26295175
IC50 (functional) = 0.8 uM Cytotoxicity of the compound against LoVo (human intestinal adenocarcinoma) cell line at 6.5 joule/cm**2 UVA dose ChEMBL. 15837311
IC50 (functional) = 0.9 uM Cytotoxicity of the compound against HL-60 (human fibrosarcoma) cell line at 3.2 joule/cm**2 UVA dose ChEMBL. 15837311
IC50 (functional) = 0.9 uM Cytotoxicity of the compound against LoVo (human intestinal adenocarcinoma) cell line at 3.2 joule/cm**2 UVA dose ChEMBL. 15837311
IC50 (functional) = 0.9 uM Phototoxicity against human LoVo cells exposed to irradiation with 3.75 J/cm'2 UVA light prior to 72 hrs drug exposure by MTT assay ChEMBL. 19230658
IC50 (functional) = 0.9 uM Phototoxicity against human Jurkat cells exposed to irradiation with 2.5 J/cm'2 UVA light prior to 72 hrs drug exposure by MTT assay ChEMBL. 19230658
IC50 (functional) = 0.9 uM Photocytotoxicity against human HL-60 cells treated 30 mins before 3.75 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay ChEMBL. 18951030
IC50 (functional) = 0.9 uM Photocytotoxicity against human JURKAT cells treated 30 mins before 2.5 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay ChEMBL. 18951030
IC50 (functional) = 0.9 uM Photocytotoxicity against human LoVo cells treated 30 mins before 3.75 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay ChEMBL. 18951030
IC50 (functional) = 0.9 uM Phototoxicity against human Jurkat cells irradiated with 3.75 J/cm'2 after 72 hrs by MTT assay ChEMBL. 20627596
IC50 (functional) = 1 uM Phototoxicity against human Jurkat cells irradiated with 2.5 J/cm'2 after 72 hrs by MTT assay ChEMBL. 20627596
IC50 (functional) = 1 uM Phototoxicity against human K562 cells irradiated with 3.75 J/cm'2 after 72 hrs by MTT assay ChEMBL. 20627596
IC50 (functional) = 1.1 uM Phototoxicity in 3.75 J/cm'2 UV-A irradiated human LoVo cells after 72 hrs by MTT assay ChEMBL. 21397509
IC50 (functional) = 1.2 uM Cytotoxicity of the compound against HL-60 (human fibrosarcoma) cell line at 2.5 joule/cm**2 UVA dose ChEMBL. 15837311
IC50 (functional) = 1.2 uM Photocytotoxicity against human HL-60 cells treated 30 mins before 2.5 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay ChEMBL. 18951030
IC50 (functional) = 1.2 uM Phototoxicity against human K562 cells irradiated with 2.5 J/cm'2 after 72 hrs by MTT assay ChEMBL. 20627596
IC50 (functional) = 1.5 uM Phototoxicity against human LoVo cells irradiated with 3.75 J/cm'2 after 72 hrs by MTT assay ChEMBL. 20627596
IC50 (functional) = 1.5 uM Phototoxicity against human MCF7 cells irradiated with 3.75 J/cm'2 after 72 hrs by MTT assay ChEMBL. 20627596
IC50 (functional) = 1.6 uM Cytotoxicity of the compound against LoVo (human intestinal adenocarcinoma) cell line at 2.5 joule/cm**2 UVA dose ChEMBL. 15837311
IC50 (functional) = 1.6 uM Phototoxicity against human LoVo cells exposed to irradiation with 2.5 J/cm'2 UVA light prior to 72 hrs drug exposure by MTT assay ChEMBL. 19230658
IC50 (functional) = 1.6 uM Photocytotoxicity against human LoVo cells treated 30 mins before 2.5 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay ChEMBL. 18951030
IC50 (functional) = 2.5 uM Inhibition of cell growth after irradiation at UVA dose of 6.5 J/cmE-2 in HT-1080 human fibrosarcoma cell line ChEMBL. 12873520
IC50 (binding) = 2.5 uM Inhibition of NF-KB p50 subunit/DNA interaction after 20 mins by EMSA ChEMBL. 20980154
IC50 (functional) = 2.5 uM Inhibition of cell growth after irradiation at UVA dose of 6.5 J/cmE-2 in HT-1080 human fibrosarcoma cell line ChEMBL. 12873520
IC50 (functional) = 2.6 uM Inhibition of cell growth after irradiation at UVA dose of 3.2 J/cmE-2 in HT-1080 human fibrosarcoma cell line ChEMBL. 12873520
IC50 (functional) = 2.6 uM Inhibition of cell growth after irradiation at UVA dose of 3.2 J/cmE-2 in HT-1080 human fibrosarcoma cell line ChEMBL. 12873520
IC50 (functional) = 2.6 uM Photocytotoxicity against human HT1080 cells treated 30 mins before 3.75 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay ChEMBL. 18951030
IC50 (functional) = 3.6 uM Phototoxicity against human LoVo cells irradiated with 2.5 J/cm'2 after 72 hrs by MTT assay ChEMBL. 20627596
IC50 (functional) = 4.4 uM Phototoxicity against human MCF7 cells irradiated with 2.5 J/cm'2 after 72 hrs by MTT assay ChEMBL. 20627596
IC50 (functional) > 10 uM Cytotoxicity against human A549 cells after 48 hrs by MTT assay ChEMBL. 25710081
IC50 (functional) = 15.7 uM Inhibition of cell growth after irradiation at UVA dose of 2.6 J/cmE-2 in HT-1080 human fibrosarcoma cell line ChEMBL. 12873520
IC50 (functional) = 15.7 uM Inhibition of cell growth after irradiation at UVA dose of 2.6 J/cmE-2 in HT-1080 human fibrosarcoma cell line ChEMBL. 12873520
IC50 (functional) = 15.7 uM Photocytotoxicity against human HT1080 cells treated 30 mins before 2.5 J/cm'2 UVA irradiation measured after 72 hrs by MTT assay ChEMBL. 18951030
IC50 (functional) = 16 uM Cytotoxicity of the compound against HL-60 (human fibrosarcoma) cell line; Range 0.4-16 uM ChEMBL. 15837311
IC50 (functional) = 16 uM Cytotoxicity of the compound against LoVo (human intestinal adenocarcinoma) cell line; Range 0.4-16 uM ChEMBL. 15837311
IC50 (functional) = 16 uM Cytotoxicity of the compound against HL-60 (human fibrosarcoma) cell line; Range 0.4-16 uM ChEMBL. 15837311
IC50 (functional) = 16 uM Cytotoxicity of the compound against LoVo (human intestinal adenocarcinoma) cell line; Range 0.4-16 uM ChEMBL. 15837311
IC50 (functional) > 20 uM Cytotoxicity against human LoVo cells after 72 hrs by MTT assay ChEMBL. 19230658
IC50 (functional) > 20 uM Cytotoxicity against human K562 cells after 72 hrs by MTT assay ChEMBL. 19230658
IC50 (functional) > 20 uM Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay ChEMBL. 19230658
IC50 (binding) > 500 uM Inhibition of recombinant human BACE1 using Rh-EVNLDAEFK as substrate after 60 mins by fluorescence quenching assay ChEMBL. 22222157
ID50 (functional) = 2.5e-17 quanta Compound was evaluated for 50% inhibition of DNA synthesis in Ehrlisch ascites tumor cells by irradiation (365 nM) at 1.9 x 10e -5M incubated with [3H]-thymidine at 37 degree C (p 0.05) ChEMBL. 6540313
ID50 (functional) = 2.5e-17 quanta Compound was evaluated for 50% inhibition of DNA synthesis in Ehrlisch ascites tumor cells by irradiation (365 nM) at 1.9 x 10e -5M incubated with [3H]-thymidine at 37 degree C (p 0.05) ChEMBL. 6540313
Inhibition (binding) = 9.5 % Inhibition of recombinant human BACE1 using Rh-EVNLDAEFK as substrate at 500 uM after 60 mins by fluorescence quenching assay ChEMBL. 22222157
Inhibition (functional) = 17.5 % In vivo inhibition of epidermal DNA synthesis in mouse after topical application ChEMBL. 6854590
Inhibition (functional) = 17.5 % In vivo inhibition of epidermal DNA synthesis in mouse after topical application ChEMBL. 6854590
Inhibition (functional) = 28 % In vivo inhibition of epidermal DNA synthesis in mouse after oral administration ChEMBL. 6854590
Inhibition (functional) = 28 % In vivo inhibition of epidermal DNA synthesis in mouse after oral administration ChEMBL. 6854590
K (functional) = 560 Compound was evaluated for association constant in the calf thymus DNA ChEMBL. 7277384
K (binding) = 560 Compound was evaluated for the association constant to an isolated site of DNA ChEMBL. 6540313
Number (binding) = 15.87 Number of nucleotides occluded by a bound furocoumarin molecule ChEMBL. 6854590
Partition coefficient = 120 Partition coefficient of the compound between octanol and water ChEMBL. 6854590
Rate constant (functional) = 0.011 min-1 Compound was evaluated for rate constant in the calf thymus DNA ChEMBL. 7277384
Rate constant (ADMET) = 0.011 min-1 Rate constant of the photoreaction between compound and DNA. ChEMBL. 6854590
Rate constant (binding) = 0.011 min-1 Compound was evaluated for the binding parameter by determining rate constant ChEMBL. 6540313
Relative activity (functional) = 0.28 In vivo inhibition of epidermal DNA synthesis in mouse after topical application relative to that of 8-MOP ChEMBL. 6854590
Relative activity (functional) = 0.71 In vivo inhibition of epidermal DNA synthesis in mouse after oral administration relativ to that of 8-MOP ChEMBL. 6854590
S (ADMET) 0 M l-1 Water solubility of the compound; Not determined ChEMBL. 7205886
S (ADMET) 0 ug ml-1 Water solubility of the compound; Not determined ChEMBL. 7205886
S (ADMET) = 20 ug ml-1 Water solubility of the compound (solubility in mol/L) ChEMBL. 7277384
Solubility = 0.000105 M l-1 Solubility of the compound in water was determined ChEMBL. 6854590
Solubility = 20 ug ml-1 Solubility of the compound in water was determined ChEMBL. 6854590
Specific radioactivity (ADMET) = 1.59 Ci/M Specific radioactivity of the compound. ChEMBL. 7205886

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12873520

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

9 literature references were collected for this gene.

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