lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(O)c1cccc(NNc2ccc(Nc3ccccc3)cc2)c1
InChIKey: QGEDDOSZYQFMIT-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 with 0.1 % TX100
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.42, ALogP 4.12, HBA 5, HBD 4, PSA 90.46, QED 0.39
Compound (SMILES): Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c(C)c1
InChIKey: PSEHTODILBVIHC-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells assessed as 0.2 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 488.68, ALogP 6.76, HBA 2, HBD 0, PSA 23.55, QED 0.29
Compound (SMILES): COc1cc(OC)cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: RPLRXHLXRQIHHQ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells assessed as 0.2 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 520.67, ALogP 6.16, HBA 4, HBD 0, PSA 42.01, QED 0.27
Compound (SMILES): Nc1nc(N)c2c(CSc3cccc4c3CCCC4)c[nH]c2n1
InChIKey: NGCFNDVFXUZXPH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 325.44, ALogP 3.29, HBA 5, HBD 3, PSA 93.61, QED 0.64
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc4c(c3)CCCC4)c[nH]c2n1
InChIKey: LFYNHFLJLVEJBL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 82900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 325.44, ALogP 3.29, HBA 5, HBD 3, PSA 93.61, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NCCN2CCOCC2)c(Cl)n1
InChIKey: FLORYIJCJSMNJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.76, ALogP 1.11, HBA 4, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): O=C(NCCN1CCOCC1)c1cnc(Cl)c(Cl)c1
InChIKey: BNRXERZZOCTDMX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 304.18, ALogP 1.45, HBA 4, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): O=C(NCCN1CCOCC1)c1cnc(O)c(Cl)c1
InChIKey: WSYUEMJNGGTOPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB 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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB 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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 340.4, ALogP 3.48, HBA 5, HBD 2, PSA 85.4, QED 0.42
Compound (SMILES): CN(C)CCNC(=O)C(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: ALJLJCWXUSHXHE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
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](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: 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 = 75 nM (pChEMBL 7.119999885559082)
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: 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 < 1 nM (pChEMBL 9)
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: 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 = 9 nM (pChEMBL 8.050000190734863)
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: 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 = 1800 nM (pChEMBL 5.75)
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: 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 = 400 nM (pChEMBL 6.400000095367432)
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: 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 = 1400 nM (pChEMBL 5.849999904632568)
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: 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 = 200 nM (pChEMBL 6.699999809265137)
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: 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 = 100 nM (pChEMBL 7)
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: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon-based solution affinity assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
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: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon-based solution affinity assay
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
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: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon-based solution affinity assay
Measurement: Kd = 161 nM (pChEMBL 6.789999961853027)
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: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon-based solution affinity assay
Measurement: Kd = 118 nM (pChEMBL 6.929999828338623)
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: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon-based solution affinity assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
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: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon-based solution affinity assay
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
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: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon-based solution affinity assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
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: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon-based solution affinity assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
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: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon-based solution affinity assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
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: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon-based solution affinity assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
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: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon-based solution affinity assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
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: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon-based solution affinity assay
Measurement: Kd = 100 nM (pChEMBL 7)
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: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon-based solution affinity assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
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: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon-based solution affinity assay
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
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: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity to FGF1 by surface plasmon-based solution affinity assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
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: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
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: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
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: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO 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): COc1cc2ncnc(NCc3ccccc3)c2cc1OCCCCCCC(=O)NO
InChIKey: GWEFXJQVLISMDM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 225.2 nM (pChEMBL 6.650000095367432)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 295.4 nM (pChEMBL 6.53000020980835)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
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 with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 with 0.1 % TX100
Measurement: IC50 = 64200 nM (pChEMBL 4.190000057220459)
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB 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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB 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): Cc1ccc(C(=O)NCCCN2CCOCC2)c(Cl)n1
InChIKey: DAZBKULXHSFEAP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB 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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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(OCCN2CCS(=O)(=O)CC2)cc1
InChIKey: GURWDMIHAGMQTF-KAMYIIQDSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 1373.4 nM (pChEMBL 5.860000133514404)
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 Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 95.9 nM (pChEMBL 7.019999980926514)
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: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
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: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
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: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
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: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 502.59, ALogP 6.12, HBA 4, HBD 2, PSA 99.42, QED 0.33
Compound (SMILES): COc1cc2ncnc(N[C@@H](C)c3ccc(F)cc3)c2cc1OCCCCCCC(=O)NO
InChIKey: KHRPCRNETLJSDS-INIZCTEOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 556.9 nM (pChEMBL 6.25)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
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 with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.56, ALogP 4.25, HBA 6, HBD 3, PSA 136.36, QED 0.48
Compound (SMILES): COc1ccc(-c2nc3c(N)nc(N)nc3[nH]2)c([N+](=O)[O-])c1OC
InChIKey: KPPDRYYQUQGXFT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
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] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in Sprague-Dawley rat brain mitochondria using kynuramine substrate by fluorimetry
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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 X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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 Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 514.8 nM (pChEMBL 6.289999961853027)
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 Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 148.5 nM (pChEMBL 6.829999923706055)
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 Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 961.4 nM (pChEMBL 6.019999980926514)
Descriptors: MW 307.37, ALogP 3.02, HBA 4, HBD 1, PSA 68.12, QED 0.65
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCc2ccccn2)cc1
InChIKey: PKSXOCOZNLQZBW-PTNGSMBKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 592.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 326.38, ALogP 3.23, HBA 4, HBD 1, PSA 71.78, QED 0.85