lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCN1CCOCC1)c1cnc(O)c(Cl)c1
InChIKey: WSYUEMJNGGTOPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 285.73, ALogP 0.5, HBA 5, HBD 2, PSA 74.69, QED 0.84
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cccnc1
InChIKey: WKRCSVLEBALYIJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 0.53, HBA 4, HBD 1, PSA 54.46, QED 0.77
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cccnc1Cl
InChIKey: YLZONZBOTGMALV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 283.76, ALogP 1.19, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cccnc1Br
InChIKey: ZMORGFKKKAMCBI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 328.21, ALogP 1.3, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cccnc1O
InChIKey: MFEUIXQRZBNRLB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.31, ALogP 0.24, HBA 5, HBD 2, PSA 74.69, QED 0.75
Compound (SMILES): COC(=O)C(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: JZMPKIDYZMZCPR-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.4, ALogP 3.48, HBA 5, HBD 2, PSA 85.4, QED 0.42
Compound (SMILES): COC(=O)CCNC(=O)C(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: BDZHUALQJDYZAZ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 411.48, ALogP 2.98, HBA 6, HBD 3, PSA 114.5, QED 0.3
Compound (SMILES): CN(C)CCNC(=O)C(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: ALJLJCWXUSHXHE-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 396.52, ALogP 2.98, HBA 5, HBD 3, PSA 91.44, QED 0.4
Compound (SMILES): N=C(N)c1cc2c(OC(C(=O)Nc3ccccc3)c3ccccc3)cccc2s1
InChIKey: MSOTYSLKONXWAT-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 401.49, ALogP 4.94, HBA 4, HBD 3, PSA 88.2, QED 0.32
Compound (SMILES): N=C(N)c1cc2c(OC(C(=O)NCc3ccccc3)c3ccccc3)cccc2s1
InChIKey: RPMUVLQJQRPMOJ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.52, ALogP 4.62, HBA 4, HBD 3, PSA 88.2, QED 0.3
Compound (SMILES): COC(=O)C(Oc1cccc(-c2ccc3sc(C(=N)N)cc3c2)c1)c1ccc(F)cc1
InChIKey: ZZDYUWKZQWIMOJ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 434.49, ALogP 5.28, HBA 5, HBD 2, PSA 85.4, QED 0.25
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OC(C(=O)O)c4ccc(F)cc4)c3)ccc2s1
InChIKey: KKHYPTNPVYXQNR-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.47, ALogP 5.2, HBA 4, HBD 3, PSA 96.4, QED 0.3
Compound (SMILES): COC(=O)C(Oc1cccc(-c2ccc3sc(C(=N)N)cc3c2)c1)c1ccc(Cl)cc1
InChIKey: XXDFWWPPZARXSE-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.95, ALogP 5.8, HBA 5, HBD 2, PSA 85.4, QED 0.22
Compound (SMILES): COC(=O)CC(Oc1cccc(-c2ccc3sc(C(=N)N)cc3c2)c1)c1ccc(Cl)cc1
InChIKey: OWPDWZYDCXEQLL-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 464.97, ALogP 6.19, HBA 5, HBD 2, PSA 85.4, QED 0.19
Compound (SMILES): CO[C@H](C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)CS(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: PONZXADBNJUUCG-ICKUOPHASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 922.94, ALogP 4.92, HBA 10, HBD 5, PSA 192.47, QED 0.07
Compound (SMILES): CO[C@H](C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)CS(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: JFXKHVNVIWMWRH-NDKACYJFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 880.02, ALogP 4.43, HBA 10, HBD 5, PSA 192.47, QED 0.08
Compound (SMILES): CO[C@H](C[C@H](O)[C@H](COc1ccc(Br)cc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)CS(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: BUFWTBGFEPANKQ-PCLQWICYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 908.91, ALogP 4.78, HBA 10, HBD 5, PSA 192.47, QED 0.08
Compound (SMILES): CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)CS(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: LNBSLHNHHTYHMF-GHRGXMHASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 866, ALogP 4.29, HBA 10, HBD 5, PSA 192.47, QED 0.08
Compound (SMILES): CO[C@H](C[C@H](O)[C@H](COc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)CS(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: DTTSEJMKQUQGEF-CKEKOUTOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 830.02, ALogP 4.02, HBA 10, HBD 5, PSA 192.47, QED 0.08
Compound (SMILES): CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)CS(C)(=O)=O)c1)C(=O)NC1CC1
InChIKey: PVBIGOVSQJCVBF-WYZLOVFHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 716.8, ALogP 3.12, HBA 9, HBD 4, PSA 163.37, QED 0.16
Compound (SMILES): CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)CS(C)(=O)=O)c1)C(=O)NCC(C)C
InChIKey: HGPVTNBSWPHMHD-WXHGADMPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 732.85, ALogP 3.61, HBA 9, HBD 4, PSA 163.37, QED 0.15
Compound (SMILES): CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)CS(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: KYESEZKOKGYGEV-RXDRZPENSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 766.86, ALogP 4.15, HBA 9, HBD 4, PSA 163.37, QED 0.12
Compound (SMILES): CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)CS(C)(=O)=O)c1)C(=O)Nc1ccccc1
InChIKey: QPUGHQRBULQGOP-CZCCDBLPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 752.84, ALogP 4.48, HBA 9, HBD 4, PSA 163.37, QED 0.12
Compound (SMILES): CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)CS(C)(=O)=O)c1)C(=O)Nc1ccc(F)cc1
InChIKey: HBJFNYFTLFFZDE-JCWYTBOMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 770.83, ALogP 4.62, HBA 9, HBD 4, PSA 163.37, QED 0.12
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCc2ccccc2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: CLVPITYJTJDRDZ-RJHZLYLPSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 2199.87
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCc2ccccc2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: VIJJVWKHRFZAIQ-NCILEWRKSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1797.54
Compound (SMILES): CCCCCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: MISHFSCPZBLOEW-XWVDMIJFSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 2221.96
Compound (SMILES): CCCCCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: MUJAPTQNMDMUNI-IBJNBQBESA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1819.63
Compound (SMILES): CCCCc1ccc(CO[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]2O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZAVNYVFLUWJHCC-UDEMFVDUSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1853.64
Compound (SMILES): CCCCCCCCCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: RZWPCUZWCSQXKE-YKNFPKGISA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 2278.07
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCCCCCCCCn2cc(-c3ccccc3)nn2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: WSTPHPRNRQLNIR-YYKRBOBYSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 2365.11
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCCCCCCCCn2cc(-c3ccccc3)nn2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: NLDMDUMPYYWXRK-ZBDVNBBJSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1962.78
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCCCCCCCCn2cc(-c3cccc4ccccc34)nn2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: CMNRQWRXBPFJLL-SNOFFCJJSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 2415.17
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCCCCCCCCn2cc(-c3cccc4ccccc34)nn2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: NGMJWOOPZTZANE-DJVASKJZSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 2012.84
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCO[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])cccc12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: GRXHMIYBUWDSCS-IICHHVGVSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 2067.93
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCCCn2cc(-c3ccccc3)nn2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: HJKHFHZEBNGGKP-DRIXHFKBSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 2294.97
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCCCn2cc(-c3ccccc3)nn2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: XKJAIUKZKOPRMD-UDEMFVDUSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1892.64
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCCCCCCCCCCCCn2cc(-c3ccccc3)nn2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: JBGFFECNHNTEDB-SNOFFCJJSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 2421.22
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCCCCCCCCCCCCn2cc(-c3cccc4ccccc34)nn2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZYJPBJOSIZWBRW-TWXKLBOZSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 2471.28
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3C)ccc2CCC(=O)O)c1
InChIKey: PUQCPIMXFYPCIE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 487.64, ALogP 6.73, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): Cc1cccc(OCc2ccc(CCC(=O)O)c(C(=O)NC(CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIKey: VQNOXGXKPGYDCD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 487.64, ALogP 6.73, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): Cc1ccc(OCc2ccc(CCC(=O)O)c(C(=O)NC(CC(C)C)c3cc(C)cc(C)c3)c2)cc1
InChIKey: FTAFMJDXEACGGN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 487.64, ALogP 6.73, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): COc1cccc(OCc2ccc(CCC(=O)O)c(C(=O)NC(CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIKey: KEVNXEQSUVGTNP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 503.64, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CCS(=O)(=O)CC)c1=O
InChIKey: VEHQLDOZAIIUEY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in human HeLa cells by microplate beta scintillation counter
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 390.47, ALogP 1.4, HBA 7, HBD 1, PSA 106.82, QED 0.66
Compound (SMILES): COc1cccc(OC)c1-c1cnnc(CCN(C)C)n1
InChIKey: CHFRAAKKXXWKDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 1.66, HBA 6, HBD 0, PSA 60.37, QED 0.81
Compound (SMILES): COc1cccc(OC)c1-c1ccnc(CCN(C)C)n1
InChIKey: ZOGZUNFJVUUUTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 287.36, ALogP 2.26, HBA 5, HBD 0, PSA 47.48, QED 0.82
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2cccc3ccccc23)C1
InChIKey: ZDLOUKWUMDONOK-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 357.54, ALogP 6.49, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N(C)CCO)cc(-c3ccccc3)n2)CC1
InChIKey: AMFNYBSTPDJKKA-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 541.61, ALogP 1.44, HBA 8, HBD 3, PSA 152.61, QED 0.38
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: WKLOXXYNSRILFT-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 569.66, ALogP 2.85, HBA 8, HBD 3, PSA 150.4, QED 0.29
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: PGKWQDLEZUAOSL-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 583.69, ALogP 3.24, HBA 8, HBD 3, PSA 150.4, QED 0.27
Compound (SMILES): CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: INUNVRQKIURVNA-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 597.71, ALogP 3.63, HBA 8, HBD 3, PSA 150.4, QED 0.25
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N(C)CCOC)cc(-c3ccccc3)n2)CC1
InChIKey: JHLKESIAKMBCBI-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 583.69, ALogP 2.88, HBA 8, HBD 2, PSA 141.61, QED 0.32
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N(C)CCOC)cc(-c3ccccc3)n2)CC1
InChIKey: KKSJAEIYZFSFAS-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 597.71, ALogP 3.27, HBA 8, HBD 2, PSA 141.61, QED 0.3
Compound (SMILES): COc1cc2ncnc(NCc3ccccc3)c2cc1OCCCCCCC(=O)NO
InChIKey: GWEFXJQVLISMDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 99.4 nM (pChEMBL 7)
Descriptors: MW 424.5, ALogP 4.09, HBA 7, HBD 3, PSA 105.6, QED 0.23
Compound (SMILES): COc1cc2ncnc(NCc3ccc(F)cc3)c2cc1OCCCCCCC(=O)NO
InChIKey: CNAYRPIRUOIQNH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.49, ALogP 4.22, HBA 7, HBD 3, PSA 105.6, QED 0.22
Compound (SMILES): COc1cc2ncnc(N[C@@H](C)c3ccccc3)c2cc1OCCCCCCC(=O)NO
InChIKey: VPPDBLLRRNCUSU-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 5077 nM (pChEMBL 5.289999961853027)
Descriptors: MW 438.53, ALogP 4.65, HBA 7, HBD 3, PSA 105.6, QED 0.21
Compound (SMILES): COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OCCCCCCC(=O)NO
InChIKey: VPPDBLLRRNCUSU-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.53, ALogP 4.65, HBA 7, HBD 3, PSA 105.6, QED 0.21
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc4ccccc34)cc2)nc(OC)n1
InChIKey: LBKQLXLAIXLABO-XNTDXEJSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 490.54, ALogP 4.1, HBA 7, HBD 2, PSA 119.51, QED 0.36
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(c3ccc4ccccc4c3)N=C2C)ccc1OCCC(=O)O
InChIKey: NZBJLVCPAPYDEQ-HMAPJEAMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 444.49, ALogP 4.9, HBA 5, HBD 1, PSA 88.43, QED 0.5
Compound (SMILES): O=C(N/N=C\c1ccccc1C(=O)O)c1ccc(COc2ccc3ccccc3c2)cc1
InChIKey: KFBNXYPIDPQZQX-YUMHPJSZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.46, ALogP 4.88, HBA 4, HBD 2, PSA 87.99, QED 0.33
Compound (SMILES): Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: HJHVDDJLCIDJRS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 487, ALogP 5.4, HBA 4, HBD 2, PSA 92.34, QED 0.38
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cnccc1Cl
InChIKey: XYKBQKHBJFXZSH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 283.76, ALogP 1.19, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cncc(Br)c1
InChIKey: SQNIKRCWTLDSIB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 328.21, ALogP 1.3, HBA 4, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NCCCN2CCOCC2)cn1
InChIKey: XCHQRSVSCLFOQL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.34, ALogP 0.84, HBA 4, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(F)nc1
InChIKey: GROWWQFYWMBPDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 267.3, ALogP 0.67, HBA 4, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(Cl)nc1
InChIKey: CNQVNEPLCSJWDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 283.76, ALogP 1.19, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(O)nc1
InChIKey: TULLDPWIIXTXPB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 265.31, ALogP 0.24, HBA 5, HBD 2, PSA 74.69, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NCCCN2CCOCC2)c(Cl)n1
InChIKey: DAZBKULXHSFEAP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.79, ALogP 1.5, HBA 4, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)C(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: GDNFCRISLXZPOR-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.52, ALogP 4.95, HBA 5, HBD 3, PSA 97.43, QED 0.28
Compound (SMILES): COc1cccc(NC(=O)C(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)c1
InChIKey: COPFNINVTDIILJ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.52, ALogP 4.95, HBA 5, HBD 3, PSA 97.43, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)C(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: FZYMAUQRNZROJG-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.52, ALogP 4.95, HBA 5, HBD 3, PSA 97.43, QED 0.28
Compound (SMILES): CCOC(=O)c1nccn1-c1ccc(NC(=O)C(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: QNQQOCOEVIOOFR-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 539.62, ALogP 5.31, HBA 8, HBD 3, PSA 132.32, QED 0.13
Compound (SMILES): COC(=O)CCC(Oc1cccc(-c2ccc3sc(C(=N)N)cc3c2)c1)c1ccc(Cl)cc1
InChIKey: TUCPVCINIMFUMB-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 479, ALogP 6.58, HBA 5, HBD 2, PSA 85.4, QED 0.17
Compound (SMILES): COC(=O)C(Oc1cccc(-c2ccc3sc(C(=N)N)cc3c2)c1)c1cccs1
InChIKey: SLKMBSWRTAUUSA-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.53, ALogP 5.21, HBA 6, HBD 2, PSA 85.4, QED 0.25
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCC2CCCCC2)cc1
InChIKey: CLEUCPOFSQRVKY-VBKFSLOCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 331.44, ALogP 4.56, HBA 3, HBD 1, PSA 58.89, QED 0.8
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCN2CCS(=O)(=O)CC2)cc1
InChIKey: GURWDMIHAGMQTF-KAMYIIQDSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 382.46, ALogP 1.32, HBA 6, HBD 1, PSA 96.27, QED 0.77
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCc2cccs2)cc1
InChIKey: NTKWOUHXDKSPIX-UVTDQMKNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 331.42, ALogP 3.9, HBA 4, HBD 1, PSA 58.89, QED 0.84
Compound (SMILES): Cc1cccc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: PZUIPRHJTPPKCO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 484.6, ALogP 5.98, HBA 4, HBD 2, PSA 99.42, QED 0.35
Compound (SMILES): COc1cccc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: GDWMTIHMWHKREU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 500.6, ALogP 5.68, HBA 5, HBD 2, PSA 108.65, QED 0.33
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2cccc(C#N)c2)ccc1CCC(=O)O)c1ccc(F)cc1
InChIKey: QJALELWCHCKRGI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 488.56, ALogP 5.81, HBA 4, HBD 2, PSA 99.42, QED 0.35
Compound (SMILES): Cc1cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)ccc1F
InChIKey: AQFQEYKSALVFDX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cell membrane
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 502.59, ALogP 6.12, HBA 4, HBD 2, PSA 99.42, QED 0.33
Compound (SMILES): Cc1cccc(C)c1-c1ccc2c(c1)OCC(N(C)C)C2
InChIKey: IGHWTHSZUYPPRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from human cloned 5HT7B receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN(C)CCSc1cccc(Br)c1
InChIKey: LIEFSMJAVJRLBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 260.2, ALogP 3.1, HBA 2, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)CCSc1cccc(-c2ccccc2)c1
InChIKey: NDJKJLMJAGRKRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 257.4, ALogP 4.01, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCCCC3)cc(-c3ccccc3)n2)CC1
InChIKey: ZCIQEGOKKVSBOL-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 551.64, ALogP 3, HBA 7, HBD 2, PSA 132.38, QED 0.49
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCCCC3)cc(-c3ccccc3)n2)CC1
InChIKey: HTAXRKHZQSCNHE-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 593.72, ALogP 4.17, HBA 7, HBD 2, PSA 132.38, QED 0.35
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCOCC3)cc(-c3ccccc3)n2)CC1
InChIKey: IGJHLWPYZVQJEA-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 553.62, ALogP 1.85, HBA 8, HBD 2, PSA 141.61, QED 0.48
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCOCC3)cc(-c3ccccc3)n2)CC1
InChIKey: BTPWGIJDXVOFJA-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 581.67, ALogP 2.63, HBA 8, HBD 2, PSA 141.61, QED 0.38
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(OC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: VHYZMNHWCOPWCS-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 623.75, ALogP 3.8, HBA 8, HBD 2, PSA 141.61, QED 0.32
Compound (SMILES): COc1cc2ncnc(N[C@@H](C)c3ccc(F)cc3)c2cc1OCCCCCCC(=O)NO
InChIKey: KHRPCRNETLJSDS-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 125.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 456.52, ALogP 4.79, HBA 7, HBD 3, PSA 105.6, QED 0.2
Compound (SMILES): COc1cc2ncnc(N[C@@H](C)c3ccc(Cl)cc3)c2cc1OCCCCCCC(=O)NO
InChIKey: XDFXVPOVSDJRPC-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 472.97, ALogP 5.3, HBA 7, HBD 3, PSA 105.6, QED 0.19
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCCCC(=O)NO
InChIKey: SOCMOTGNRXRMOH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.91, ALogP 5.01, HBA 7, HBD 3, PSA 105.6, QED 0.21
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCCCCCC(=O)NO)c(OC)cc23)c1
InChIKey: GGLLZEGVMRMANJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): COc1cc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1O[C@H](C)C(=O)O
InChIKey: DPLIRFKSBJFEEF-PFJSLNBISA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 11350 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.29, ALogP 3.95, HBA 5, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): Cc1c(CC(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIKey: VQVMCKTVRYRYFK-QHCPKHFHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 11920 nM (pChEMBL 4.920000076293945)
Descriptors: MW 516.55, ALogP 4.69, HBA 6, HBD 4, PSA 145.77, QED 0.24
Compound (SMILES): COc1cc(CNc2ccc(C(=O)O)cc2)ccc1OCc1ccccc1Cl
InChIKey: VAZCMSUVFGJUFT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 13160 nM (pChEMBL 4.880000114440918)
Descriptors: MW 397.86, ALogP 5.24, HBA 4, HBD 2, PSA 67.79, QED 0.54
Compound (SMILES): N#Cc1c(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2)sc2c1CCCC2
InChIKey: GYKLQZOUNYFRKC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site
Measurement: IC50 = 17640 nM (pChEMBL 4.75)
Descriptors: MW 481.56, ALogP 4.25, HBA 6, HBD 3, PSA 136.36, QED 0.48
Compound (SMILES): O=C(CN(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DPOJHTYMAOYZKG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity expressed in HEK293 cells assessed as whole cell current by whole cell patch clamp assay
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 461.61, ALogP 5.76, HBA 3, HBD 0, PSA 26.79, QED 0.35
Compound (SMILES): COc1ccc(-c2nc3c(N)nc(N)nc3[nH]2)c([N+](=O)[O-])c1OC
InChIKey: KPPDRYYQUQGXFT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 331.29, ALogP 1.11, HBA 9, HBD 3, PSA 168.1, QED 0.47
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cnc(Cl)c(Cl)c1
InChIKey: TZOXTUGEEZYMTF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 318.2, ALogP 1.84, HBA 4, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cnc(O)c(Cl)c1
InChIKey: OKAIVZADHHIHPI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 299.76, ALogP 0.89, HBA 5, HBD 2, PSA 74.69, QED 0.79
Compound (SMILES): CN(C)C(=O)c1ccc(NC(=O)C(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: SVDSEBLMCDOJKU-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 472.57, ALogP 4.65, HBA 5, HBD 3, PSA 108.51, QED 0.27
Compound (SMILES): N=C(N)c1cc2c(OC(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)c3ccccc3)cccc2s1
InChIKey: GKRCHWBIEBSANV-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 498.61, ALogP 5.18, HBA 5, HBD 3, PSA 108.51, QED 0.24
Compound (SMILES): N=C(N)c1cc2c(OC(CN)c3ccccc3)cccc2s1
InChIKey: OPAXFTFGGLWWEL-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 311.41, ALogP 3.26, HBA 4, HBD 3, PSA 85.12, QED 0.5
Compound (SMILES): CC(=O)NCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: ZNNRUQNYKOFUES-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 353.45, ALogP 3.44, HBA 4, HBD 3, PSA 88.2, QED 0.47
Compound (SMILES): N=C(N)c1cc2c(OC(CNCc3ccccc3)c3ccccc3)cccc2s1
InChIKey: NFJBOMRZPXKWOS-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human recombinant factor 9a by amidolytic assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 401.54, ALogP 5.1, HBA 4, HBD 3, PSA 71.13, QED 0.28
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCN2CCOCC2)cc1
InChIKey: QFUSXMLHGQOBNI-KAMYIIQDSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 334.4, ALogP 1.93, HBA 5, HBD 1, PSA 71.36, QED 0.83
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCc2ccsc2)cc1
InChIKey: XVYIQOHTXZLGNM-ZROIWOOFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 331.42, ALogP 3.9, HBA 4, HBD 1, PSA 58.89, QED 0.84
Compound (SMILES): CC(C)OCCOc1ccc(/C=C2\SC(O)=NC2=O)cc1
InChIKey: FRHCUERMLPXPBY-LCYFTJDESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human 15PGDH expressed in Escherichia coli BL-21 by fluorescence spectrophotometry
Measurement: IC50 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.37, ALogP 3.02, HBA 4, HBD 1, PSA 68.12, QED 0.65