lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3ccc(Cl)c(Cl)c3)NCc3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: AIYKBTXDRPARHM-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 671.47, ALogP 6.32, HBA 5, HBD 1, PSA 78.95, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3ccc(Cl)cc3)NCc3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: WERILZBFRFDDLU-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 637.03, ALogP 5.66, HBA 5, HBD 1, PSA 78.95, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C)[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: WDDSRQOJLUAUNA-XEEYQTRHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition activity against HIV-1 protease
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 672.82, ALogP 4.89, HBA 7, HBD 4, PSA 147.39, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: YSZBISOEHYFUEY-IJLINHMISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition activity against HIV-1 protease
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 686.86, ALogP 3.12, HBA 7, HBD 4, PSA 161.19, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccn1)C(C)C
InChIKey: NAOCCBFYHQWJQL-DYFQPDDQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition activity against HIV-1 protease
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 660.77, ALogP 3.29, HBA 9, HBD 4, PSA 173.17, QED 0.17
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc(F)c(Cl)c2)cc1
InChIKey: FPZPYMHOAMRFET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 expressed in Baculovirus infected sf9 cells using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.82, ALogP 5.49, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: LLUUVZZXTDQWCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.88, ALogP 4.67, HBA 3, HBD 1, PSA 63.4, QED 0.66
Compound (SMILES): N=C(N)c1ccc(C(=O)N[C@H](COc2cccc(C(=N)N)c2)CC(=O)O)cc1
InChIKey: VIWWTRPXELSSKK-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (fXa)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 383.41, ALogP 0.91, HBA 5, HBD 6, PSA 175.37, QED 0.28
Compound (SMILES): CC(C)c1cc(I)cc(C(C)C)c1O
InChIKey: JMJHJCFWTNRPEI-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Direct activation of chloride current in Xenopus laevis oocytes expressing human alpha-1-beta-1-gamma-2 GABA-A receptor subunits
Measurement: EC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 304.17, ALogP 4.24, HBA 1, HBD 1, PSA 20.23, QED 0.81
Compound (SMILES): CCCOc1ccc2c(c1)C(=O)c1ccc(-c3nnn(C)n3)cc1S2(=O)=O
InChIKey: VVNQWAJLZJQLQD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.42, ALogP 2.04, HBA 8, HBD 0, PSA 104.04, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(-c3nnn(C)n3)cc1S2(=O)=O
InChIKey: WLGHRWIMBHLODC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.36, ALogP 1.26, HBA 8, HBD 0, PSA 104.04, QED 0.53
Compound (SMILES): Cc1cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)ccc1F
InChIKey: IRTNTZQNMIEGDE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.4, ALogP 5.15, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc(F)cc2)cc1
InChIKey: HMKMEDJAHJBTLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 363.36, ALogP 4.09, HBA 2, HBD 1, PSA 60.16, QED 0.76
Compound (SMILES): O=C(O)[C@H]1CCN[C@@H]1C(=O)O
InChIKey: GLQKHRAKKLRGNR-IMJSIDKUSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human GLT1 expressed in Xenopus laevis Oocytes assessed as reduction of [3H]-glutamate uptake after 10 mins by scintillation counting
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 159.14, ALogP -0.87, HBA 3, HBD 3, PSA 86.63, QED 0.49
Compound (SMILES): c1ccc2c(c1)Sc1ccc(C3=NCCN3)cc1S2
InChIKey: HMSLVKCXVYWSCB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against Monoamine oxidase A
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 284.41, ALogP 3.65, HBA 4, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): CCN(CC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PAKUQEWBWBPVQY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 320.39, ALogP 3.89, HBA 2, HBD 1, PSA 53.17, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: MKFHCOCWLKUAMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 359.4, ALogP 4.41, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: ABFBGNCEKVSSJD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 360.38, ALogP 3.65, HBA 3, HBD 1, PSA 73.05, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)nc1
InChIKey: YNOSXIZNGZQQRP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 359.4, ALogP 4.41, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NCc3ccc(Cl)cc3Cl)CC2)c2ccccc21
InChIKey: MYRGTFCDJGLONZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 602.58, ALogP 5.01, HBA 5, HBD 1, PSA 78.95, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: QGGGJODXPMZGCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.42, ALogP 4.56, HBA 2, HBD 1, PSA 60.16, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: XSEGDVOAKVYGFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.84, ALogP 4.91, HBA 2, HBD 1, PSA 60.16, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@H](COCc2ccc(Cl)c(Cl)c2)NCc2ccccc2)CC1
InChIKey: ZUDBSAASSLDPJS-SANMLTNESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 591.56, ALogP 4.39, HBA 6, HBD 2, PSA 90.98, QED 0.34
Compound (SMILES): CC(C)c1ccc2c(c1)C(=O)c1ccc(-c3nnn(C)n3)cc1S2(=O)=O
InChIKey: FESFCJOSOSYSSP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.42, ALogP 2.38, HBA 7, HBD 0, PSA 94.81, QED 0.54
Compound (SMILES): COc1ccccc1C1CCN(C(=O)[C@H](COCc2ccc(Cl)c(Cl)c2)NCc2ccccc2)CC1
InChIKey: XITFJVUYVFILBW-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 527.49, ALogP 6.08, HBA 4, HBD 1, PSA 50.8, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc(F)c(Cl)c2)cc1
InChIKey: QZOXMKNWQZCVDE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 397.8, ALogP 4.74, HBA 2, HBD 1, PSA 60.16, QED 0.69
Compound (SMILES): CCCc1c(OCc2cccc(COc3cc4c(cc3C(C)=O)CCC(C(=O)O)O4)c2)ccc(C(C)=O)c1O
InChIKey: UAARQLSCDQQHJS-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory activity of compound to block binding of [3H]leukotriene D4 to Cysteinyl leukotriene D4 receptor sites in homogenized guinea pig lung
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 532.59, ALogP 5.69, HBA 7, HBD 2, PSA 119.36, QED 0.3
Compound (SMILES): CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC(CCC)(C(=O)O)O3)ccc(C(C)=O)c1O
InChIKey: DLBQNJVBPUWMLS-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory activity of compound to block binding of [3H]leukotriene D4 to Cysteinyl leukotriene D4 receptor sites in homogenized guinea pig lung
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 540.65, ALogP 6.33, HBA 7, HBD 2, PSA 119.36, QED 0.2
Compound (SMILES): CCN(C)c1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIKey: RQPHLQKZAVNNLI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.45, ALogP 1.87, HBA 6, HBD 1, PSA 78.84, QED 0.76
Compound (SMILES): Cc1cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)ccc1Cl
InChIKey: SXRSLXYKFPVRRL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.85, ALogP 5.66, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIKey: XUKVJQAMNLZRMM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 372.44, ALogP 5.32, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(CN1Cc2c(cccc2C(F)(F)F)NC1=O)NO
InChIKey: WGAARVQJXTWVSK-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of the isolated native Escherichia coli peptide deformylase (PDF)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 289.21, ALogP 1.56, HBA 3, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): O=C(CN1Cc2c(Cl)cccc2NC1=O)NO
InChIKey: OMZKWXAFDODBPH-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of the isolated native Escherichia coli peptide deformylase (PDF)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 255.66, ALogP 1.19, HBA 3, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): O=C(CN1Cc2c(F)cccc2NC1=O)NO
InChIKey: KTBMCENDCYXNHT-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of the isolated native Escherichia coli peptide deformylase (PDF)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 239.21, ALogP 0.68, HBA 3, HBD 3, PSA 81.67, QED 0.52
Compound (SMILES): O=C([O-])CCC/C=C\C[C@H]1[C@@H]2CCC(C2)[C@@H]1NS(=O)(=O)c1ccccc1.[Na+]
InChIKey: AXQQPGSIAMTSKK-FKSPIUSYSA-M
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane A2 synthetase from human platelets by 1 uM of the compound
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 377.51, ALogP 3.58, HBA 3, HBD 2, PSA 83.47, QED 0.51
Compound (SMILES): CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)C3)ccc(C(C)=O)c1O
InChIKey: UIFAGGGUVZAXMF-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory activity of compound to block binding of [3H]leukotriene D4 to Cysteinyl leukotriene D4 receptor sites in homogenized guinea pig lung
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 496.6, ALogP 5.57, HBA 6, HBD 2, PSA 110.13, QED 0.28
Compound (SMILES): COc1ccccc1N(C)Cc1ccc2nc(N)nc(N)c2n1
InChIKey: VLMGXHQHHQMEPY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 310.36, ALogP 1.83, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: ZPVABTSOZGBWAC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 400.36, ALogP 2.57, HBA 7, HBD 2, PSA 111.02, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N(O)Cc2ccccc2)cc1
InChIKey: KFUBYWSSFRHYLT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.43, ALogP 4.41, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): O=C(COc1ccccc1)N(O)CCc1ccccc1
InChIKey: KDFRARVIULRLLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 271.32, ALogP 2.53, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): O=C(CCc1ccccc1)N(O)CCCc1ccccc1
InChIKey: ZTZZZGWUAYORTE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.37, ALogP 3.47, HBA 2, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): N=C(N)c1cccc(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1
InChIKey: ZVHHPSOHERQYON-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (fXa)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 367.45, ALogP 1.78, HBA 5, HBD 3, PSA 104.33, QED 0.39
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1.[Na+]
InChIKey: CBNCIYNCWVGEKJ-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): O=C(CN1Cc2c(F)cccc2NS1(=O)=O)NO
InChIKey: ISLXWYVAANAPLA-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of the isolated native Escherichia coli peptide deformylase (PDF)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 275.26, ALogP -0.2, HBA 4, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): c1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21
InChIKey: UFTKNTUWDMJOIX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 257.3, ALogP 4.35, HBA 1, HBD 2, PSA 44.47, QED 0.43
Compound (SMILES): COc1nnc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)o1
InChIKey: QWPCAYGNTJEVIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 342.33, ALogP 2.12, HBA 7, HBD 0, PSA 99.36, QED 0.55
Compound (SMILES): CCCNC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: OICSQNDQHJZXDZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to peripheral benzodiazepine receptors using [3H]-PK11195 radioligand in rat kidney mitochondrial membrane
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 306.37, ALogP 3.54, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): CS/C(=N/N)NCCC[C@H](N)C(=O)O
InChIKey: PXIVSYAFWMJUJD-YFKPBYRVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory concentration against mouse inducible nitric oxide synthase (iNOS)
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 220.3, ALogP -0.64, HBA 5, HBD 4, PSA 113.73, QED 0.16
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: COKMIXFXJJXBQG-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet integrin alpha2b beta3 by ELISA based solid phase binding assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 440.61, ALogP 2.95, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): O=C(CCOc1ccccc1)N(O)CCc1ccccc1
InChIKey: FSJLIVQSUPXSRP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 285.34, ALogP 2.92, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): O=C(CCCCc1ccccc1)N(O)Cc1ccccc1
InChIKey: MXZUASJHVOWCLX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 283.37, ALogP 3.82, HBA 2, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): CN(O)C(=O)CCCCc1ccccc1
InChIKey: DFNLJBNQQOOMDL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 207.27, ALogP 2.25, HBA 2, HBD 1, PSA 40.54, QED 0.46
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)C12
InChIKey: PBHFNBQPZCRWQP-IJHRGXPZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 337.42, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cn1
InChIKey: NVDWWXSVMQNLOI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 360.38, ALogP 3.65, HBA 3, HBD 1, PSA 73.05, QED 0.77
Compound (SMILES): Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c2ccccc21
InChIKey: ZNAPADWWBWFMCQ-HNNXBMFYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 311.38, ALogP 1.57, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): N=C(N)c1ccc(C(=O)NCCOc2cccc(C(=N)N)c2)cc1
InChIKey: AHQQGKFTYCITGQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (fXa)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 325.37, ALogP 1.06, HBA 4, HBD 5, PSA 138.07, QED 0.3
Compound (SMILES): N=C(N)c1cccc(OCCNC(=O)c2ccccc2)c1
InChIKey: LJZBBZKWQJMEOT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (fXa)
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 283.33, ALogP 1.78, HBA 3, HBD 3, PSA 88.2, QED 0.43
Compound (SMILES): CCCOc1ccc2sc3cc(-c4nnc(C)o4)ccc3c(=O)c2c1
InChIKey: NVMMXPUWLPYMLK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 352.42, ALogP 4.56, HBA 6, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): COc1ccc2c(c(CCNC(C)=O)cn2C)c1[N+](=O)[O-]
InChIKey: USKJEFUUVUZOGP-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 291.31, ALogP 1.77, HBA 5, HBD 1, PSA 86.4, QED 0.67
Compound (SMILES): Cc1nnc(-c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)o1
InChIKey: VPSHTWMDWITMDY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 326.33, ALogP 2.42, HBA 6, HBD 0, PSA 90.13, QED 0.53
Compound (SMILES): CC(C)c1cc(CN(C)C)cc(C(C)C)c1O
InChIKey: DEYFSRVIHDNQHT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of TR by DTNB-coupled assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 235.37, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(=O)Nc1cc(C(C)C)c(O)c(C(C)C)c1
InChIKey: PHSJJLICQTWSOW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 235.33, ALogP 3.6, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN)C1=O)C(N)=O
InChIKey: WJFJFADCVKZJIW-NVLPFLBZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Agonistic activity at tachykinin receptor 1 receptor in guinea pig ileum longitudinal smooth muscle
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 723.94, ALogP 1.04, HBA 8, HBD 6, PSA 205.82, QED 0.11
Compound (SMILES): CS/C(=N/O)NCCC[C@H](N)C(=O)O
InChIKey: SXKBLSLCMSGNBC-YFKPBYRVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against mammalian Neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 221.28, ALogP -0.12, HBA 5, HBD 4, PSA 107.94, QED 0.17
Compound (SMILES): Cc1c(Cl)cnc(N=C(N)N)c1Cl
InChIKey: UKDKSIROLGWEEP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of HWMT human urokinase Plasminogen activator.
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 219.07, ALogP 1.6, HBA 2, HBD 2, PSA 77.29, QED 0.56
Compound (SMILES): COc1ccc(CCCC(=O)N(O)CCc2ccccc2)cc1
InChIKey: KQWFHBABTNKSHN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.4, ALogP 3.48, HBA 3, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): CCCS(=O)(=O)c1cc(C2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCS(=O)(=O)c1ccccc1
InChIKey: BXWTUZMSCVMABI-SKCDSABHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Compound was evaluated for inhibition of binding of [3H]-C18 PAF to human platelet membrane Platelet activating factor receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 634.77, ALogP 5.35, HBA 10, HBD 0, PSA 123.66, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc3c(c2)OCO3)cc1
InChIKey: GARKKXFHXDZJSG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.39, ALogP 4.43, HBA 4, HBD 0, PSA 52.6, QED 0.67
Compound (SMILES): COc1ccc2c(c(CCNC(C)=O)c(I)n2C)c1[N+](=O)[O-]
InChIKey: UQHYISIQVCWLMH-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of 2-[125I]iodomelatonin binding to Melatonin receptor 3 (MT3) of Syrian hamster brain membrane
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 417.2, ALogP 2.38, HBA 5, HBD 1, PSA 86.4, QED 0.46
Compound (SMILES): COc1cc2c(CCNC(C)=O)c(I)[nH]c2cc1[N+](=O)[O-]
InChIKey: XDXQGYQOFIFBMS-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of 2-[125I]iodomelatonin binding to Melatonin receptor 3 (MT3) of Syrian hamster brain membrane
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.18, ALogP 2.37, HBA 4, HBD 2, PSA 97.26, QED 0.46
Compound (SMILES): COc1cc([N+](=O)[O-])c2[nH]cc(CCNC(C)=O)c2c1
InChIKey: ASWXVGFQQDLSDJ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of 2-[125I]iodomelatonin binding to Melatonin receptor 3 (MT3) of Syrian hamster brain membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 277.28, ALogP 1.76, HBA 4, HBD 2, PSA 97.26, QED 0.64
Compound (SMILES): O=C(O)CCNC(=O)c1cc(C(=O)NCCC2CCNCC2)ccn1
InChIKey: RKNYSGSBVNSNHW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-mediated platelet aggregation in human gel-filtered platelets
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.4, ALogP 0.41, HBA 5, HBD 4, PSA 120.42, QED 0.54
Compound (SMILES): O=C(O)CCNC(=O)c1ccnc(C(=O)NCCC2CCNCC2)c1
InChIKey: ZUZVMTXDCIVSCA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-mediated platelet aggregation in human gel-filtered platelets
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.4, ALogP 0.41, HBA 5, HBD 4, PSA 120.42, QED 0.54
Compound (SMILES): N=C(N)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: DTNJKRCFOIHMNJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of HWMT human urokinase Plasminogen activator.
Measurement: Ki = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 238.6, ALogP 2.06, HBA 2, HBD 3, PSA 74.79, QED 0.52
Compound (SMILES): CC(C)c1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2C)cc1
InChIKey: VFWUBMBJELPDPS-QZQLUZMSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the absence of GTP
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 464.57, ALogP 3.38, HBA 8, HBD 3, PSA 114.19, QED 0.51
Compound (SMILES): CCc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2C)cc1
InChIKey: DQWUELZGZCVPDJ-SYEFWCOISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the absence of GTP
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.54, ALogP 2.82, HBA 8, HBD 3, PSA 114.19, QED 0.53
Compound (SMILES): O=C(O)CCN1Cc2ccc(C(=O)NCCC3CCNCC3)cc2C1=O
InChIKey: NPERFTUIDKDGAV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-mediated platelet aggregation in human gel-filtered platelets
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 1.24, HBA 4, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): N=C(N)Nc1ccc(Br)cn1
InChIKey: IEXYVCGMEAVGCW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of HWMT human urokinase Plasminogen activator.
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 215.05, ALogP 1.15, HBA 2, HBD 3, PSA 74.79, QED 0.49
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)NO
InChIKey: BFFSFKBOYIWQLV-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 257.29, ALogP 2.31, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): CN(O)C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: MYMPWMRYZURXNI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against polymorphonuclear leukocyte 5-lipoxygenase using guinea pig supernatant
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 271.32, ALogP 2.66, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CCCN(O)C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: UVQVCBMBHFKYJA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 299.37, ALogP 3.44, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): N=C(N)Nc1ncc(Br)cc1Cl
InChIKey: MWRNNVRQWPEZJX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of HWMT human urokinase Plasminogen activator.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 249.5, ALogP 1.8, HBA 2, HBD 3, PSA 74.79, QED 0.52
Compound (SMILES): Cc1ccnc(NC(=N)N)c1
InChIKey: XRFSZDDMESDXPI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of HWMT human urokinase Plasminogen activator.
Measurement: Ki = 83800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 150.19, ALogP 0.7, HBA 2, HBD 3, PSA 74.79, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)C[C@H]1O
InChIKey: VBGZTYNASPQLSI-IJLUTSLNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the absence of GTP
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 319.37, ALogP 0.82, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): CS(=O)(=O)NCC1(c2ccccc2)CCN(C(=O)[C@H](COCc2ccc(Cl)c(Cl)c2)NCc2ccccc2)CC1
InChIKey: CDDNZYHWARLMKA-NDEPHWFRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 604.6, ALogP 4.78, HBA 5, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): Cc1ccc(Nc2cc(O)nc(O)n2)cc1CO
InChIKey: XTWVXVNCYFRNJN-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 78500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 247.25, ALogP 1.43, HBA 6, HBD 4, PSA 98.5, QED 0.65
Compound (SMILES): C(\Cn1ccnc1)=C1\CCCc2occc21
InChIKey: AHZCDINNUVENGR-NYYWCZLTSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: 50% in vitro inhibitory concentration against Thromboxane-A synthase from human whole blood by thiobarbituric acid assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 214.27, ALogP 2.9, HBA 3, HBD 0, PSA 30.96, QED 0.77
Compound (SMILES): c1cn(CCC2CCCc3sccc32)cn1
InChIKey: VXSCOZUNSFZLHG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: 50% in vitro inhibitory concentration against Thromboxane-A synthase from human whole blood by thiobarbituric acid assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 232.35, ALogP 3.45, HBA 3, HBD 0, PSA 17.82, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C
InChIKey: JGAGHIIOCADQOV-QWAKEFERSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Ability to inhibit acetylcholinesterase (AChE), freshly prepared from human erythrocytes
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): CC[C@](C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YLFGKFNAVPVWDW-AJEFLBOZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at 10e-9 M concentration
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1052.29
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIKey: UYSSZELVCHSCIX-QQUXTKCMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of hog kidney renin at 10e-9 M concentration
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 791.99, ALogP 3.71, HBA 9, HBD 7, PSA 212.87, QED 0.08
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc2c(c1)OCO2
InChIKey: JDPOJHPANAAIDO-PDPLOHQNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the absence of GTP
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 482.5, ALogP 0.96, HBA 11, HBD 4, PSA 152.88, QED 0.4
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1Br
InChIKey: ZHTJJARQXVNWMM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Ability to inhibit Urokinase-type plasminogen activator using HWMT human microPa (calbiochem) and S-2444 (quadratech) as substrate
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 249.5, ALogP 1.8, HBA 2, HBD 3, PSA 74.79, QED 0.52
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1Cl
InChIKey: VRGKRQOCEVHQSE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of HWMT human urokinase Plasminogen activator.
Measurement: Ki = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 205.05, ALogP 1.69, HBA 2, HBD 3, PSA 74.79, QED 0.48
Compound (SMILES): COC(=O)C1C(c2ccc(F)cc2)CC2CCC1N2Cc1ccccc1
InChIKey: AOTHPBKOMYVVMW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using of Cynomolgus monkey caudate-putamen
Measurement: IC50 = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 353.44, ALogP 4.14, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCCCCc1ccccc1
InChIKey: RBCQCVSMIQCOMN-UFADHCMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using of Cynomolgus monkey caudate-putamen
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 533.66, ALogP 6.88, HBA 4, HBD 0, PSA 38.77, QED 0.2
Compound (SMILES): c1cnc2c(c1)C(CCCn1ccnc1)CCC2
InChIKey: DZIACHPSWDVDES-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: 50% in vitro inhibitory concentration against Thromboxane-A synthase from human whole blood by thiobarbituric acid assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 241.34, ALogP 3.18, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: FFOCJHIGLIUZJX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 296.33, ALogP 1.81, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): COc1cccc(NCc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: VUDSXUWVNZOREL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 296.33, ALogP 1.81, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): COc1ccnc(NC(=N)N)c1
InChIKey: SOCRGEUTEVWKKN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of HWMT human urokinase Plasminogen activator.
Measurement: Ki = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 166.18, ALogP 0.4, HBA 3, HBD 3, PSA 84.02, QED 0.44
Compound (SMILES): N=C(N)Nc1cc(-c2ccccc2)ccn1
InChIKey: LQYVUDQYWIIZAV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of HWMT human urokinase Plasminogen activator.
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 212.26, ALogP 2.05, HBA 2, HBD 3, PSA 74.79, QED 0.53
Compound (SMILES): c1cc2cc(-n3ccnc3)ccc2cn1
InChIKey: YACWDKFXWATANA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human placental microsomes by thiobarbituric acid assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1O
InChIKey: RGIGEXFJZVCYJT-ZBTLEPIDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the absence of GTP
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 319.37, ALogP 0.82, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): C(\Cn1ccnc1)=C1/CCCc2sccc21
InChIKey: RUTWVMBTFHJSGO-WCIBSUBMSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: 50% in vitro inhibitory concentration against Thromboxane-A synthase from human whole blood by thiobarbituric acid assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 230.34, ALogP 3.36, HBA 3, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)C1(c2ccccc2)CCCCC1
InChIKey: MQWXJCHAYKJZGS-VKPVBHCKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the absence of GTP
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 504.64, ALogP 3.85, HBA 8, HBD 3, PSA 114.19, QED 0.47
Compound (SMILES): Cc1ccc(Nc2cc(O)nc(O)n2)cc1CCl
InChIKey: AEDGAQFEMIRNQS-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 149.97 nM (pChEMBL 6.820000171661377)
Descriptors: MW 265.7, ALogP 2.68, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): C1=C(CCCn2ccnc2)c2cccnc2CC1
InChIKey: JHKBLBMCCJQROB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: 50% in vitro inhibitory concentration against Thromboxane-A synthase from human whole blood by thiobarbituric acid assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 239.32, ALogP 3.09, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): O=C(OC1CCCc2ncccc21)n1ccnc1
InChIKey: OEOYLQDXMBRVGA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane-A synthase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 243.27, ALogP 2.34, HBA 5, HBD 0, PSA 57.01, QED 0.77
Compound (SMILES): c1ccc2c(c1)CCCC2CCn1ccnc1
InChIKey: IWHDGKMFQQWLPU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: 50% in vitro inhibitory concentration against Thromboxane-A synthase from human whole blood by thiobarbituric acid assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 226.32, ALogP 3.39, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): CS(=O)(=O)N(CC1CCN(C(=O)[C@H](COCc2ccc(Cl)c(Cl)c2)NCc2ccccc2)CC1)c1ccccc1
InChIKey: WUSQQOCSYQHDPX-LJAQVGFWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 604.6, ALogP 5.37, HBA 5, HBD 1, PSA 78.95, QED 0.3
Compound (SMILES): CCCCN1c2cccc(Cl)c2CN(CC(=O)NO)S1(=O)=O
InChIKey: OXBZUFITBRQYES-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of the isolated native Escherichia coli peptide deformylase (PDF)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 347.82, ALogP 1.51, HBA 4, HBD 2, PSA 89.95, QED 0.62
Compound (SMILES): O=c1c2ccccc2sc2cc(C3=NCCN3)ccc12
InChIKey: ZWOXMNDFYBZRKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against rat brain mitochondrial monoamine oxidase A
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.35, ALogP 2.76, HBA 4, HBD 1, PSA 41.46, QED 0.7
Compound (SMILES): Cc1cccnc1N=C(N)N
InChIKey: RPMUIUCLCAOVKC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of HWMT human urokinase Plasminogen activator.
Measurement: Ki = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 150.19, ALogP 0.29, HBA 2, HBD 2, PSA 77.29, QED 0.45
Compound (SMILES): Cc1ccc(NC(=N)N)nc1
InChIKey: FEVIBJLRLZJFOR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of HWMT human urokinase Plasminogen activator.
Measurement: Ki = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 150.19, ALogP 0.7, HBA 2, HBD 3, PSA 74.79, QED 0.41
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: QBPFLULOKWLNNW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=C(O)CCNC(=O)c1cccc(C(=O)NCCC2CCNCC2)c1
InChIKey: FKNPRJUEKFKYCD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-mediated platelet aggregation in human gel-filtered platelets
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 347.42, ALogP 1.01, HBA 4, HBD 4, PSA 107.53, QED 0.56
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccccc1Cl
InChIKey: GZLIYLWITBUHLE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 314.78, ALogP 2.48, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): O=C(O)CCNC(=O)c1cncc(C(=O)NCCC2CCNCC2)c1
InChIKey: SCVHEMZAIMRIEW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-mediated platelet aggregation in human gel-filtered platelets
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.4, ALogP 0.41, HBA 5, HBD 4, PSA 120.42, QED 0.54
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)N(O)CCCc1ccccc1
InChIKey: UTDJJMSBKPJRDE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.47, ALogP 4.66, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)N(O)CCc2ccccc2)cc1
InChIKey: OCYOUELRMDYLBX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 285.34, ALogP 2.7, HBA 3, HBD 1, PSA 49.77, QED 0.66