lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: JAVRHNIQPGTLJG-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 395.5, ALogP 4.15, HBA 3, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(F)c(F)c2)cc1
InChIKey: JYOJZLONKKFYQN-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 413.49, ALogP 4.29, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): C[C@]12CC[C@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: VMYTXBKVYDESSJ-USOAJAOKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human microsomes using [1beta-3H]androstenedione as substrate after 5 mins by Dixon plot analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OC
InChIKey: DSLKCOAGUPWVOT-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 3.92, HBA 6, HBD 1, PSA 59.76, QED 0.71
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCCF
InChIKey: IGQABOYVCUNLKM-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.47, ALogP 4.26, HBA 6, HBD 1, PSA 59.76, QED 0.61
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(Cl)cc2)nc1
InChIKey: RVCJMLBYBBJSCR-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.94, ALogP 4.06, HBA 4, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(F)cc2)nc1
InChIKey: MSCYJFQRYSADGM-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 396.49, ALogP 3.55, HBA 4, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(Oc2ccc(F)cc2)nc1
InChIKey: KUANGLIYWBBCGA-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 412.49, ALogP 3.68, HBA 5, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)COc2cc(O)cc(O)c21
InChIKey: PKCWSPYCHMNVKB-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 284.27, ALogP 2.46, HBA 5, HBD 3, PSA 86.99, QED 0.7
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-BYRRXHGESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MAP2K1 (unknown origin) using unphosphorylated GST-tagged ERK2 substrate protein assessed as phosphorylation by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1C(F)(F)F
InChIKey: JQIVPOOMUFGMRU-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.45, ALogP 5.32, HBA 5, HBD 1, PSA 50.53, QED 0.59
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC1CC1
InChIKey: RYTQOQMGUDEDKO-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 4.84, HBA 6, HBD 1, PSA 59.76, QED 0.58
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC(C)C
InChIKey: VBBXGUJQESTVHE-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 5.09, HBA 6, HBD 1, PSA 59.76, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCNCC3)cn1
InChIKey: BMTKUMNAVZOJQX-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.48, ALogP 2.53, HBA 5, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(N2CCCCC2)nc1
InChIKey: HCZYORDCFJAXAP-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 385.53, ALogP 2.73, HBA 5, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(Nc2ccc(F)cc2)nc1
InChIKey: PAXSCWZUUPYDJA-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.5, ALogP 3.63, HBA 5, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)N)cc2)cc1
InChIKey: RHQJLSVFJVOPOM-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.62, ALogP 4.47, HBA 4, HBD 4, PSA 113.32, QED 0.38
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LUJVUUWNAPIQQI-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 284.4, ALogP 3.86, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OCC)c1N
InChIKey: BKXYGWGAVWDKTL-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.52, ALogP 4.28, HBA 7, HBD 2, PSA 85.78, QED 0.54
Compound (SMILES): CCOC(=O)c1c(OCC)cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCC
InChIKey: OZKJQXVQMICDTB-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 4.88, HBA 8, HBD 1, PSA 86.06, QED 0.42
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OCC)c1F
InChIKey: IZZYIOKWGYBVQC-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.49, ALogP 4.84, HBA 6, HBD 1, PSA 59.76, QED 0.57
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC2CCOCC2)c1
InChIKey: FDVIZOQPGHRQNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 451.57, ALogP 4.86, HBA 7, HBD 1, PSA 68.99, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1ccc(C(N)=O)cc1)C(N)=O
InChIKey: NZQJDUSLJUHZLI-MPFGFTFXSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of ARC583 from ROCK2
Measurement: Kd = 177 nM (pChEMBL 6.75)
Descriptors: MW 831.04, ALogP -1.65, HBA 10, HBD 14, PSA 381.5, QED 0.02
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N(C1=CCOC=C1)[C@H]1CCNC1
InChIKey: AUYQRPCINYAISL-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 339.22, ALogP 3.23, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N(c1ccccc1)[C@H]1CCNC1
InChIKey: IAPNVLHDPZOUSQ-ZDUSSCGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.23, ALogP 4, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1ccc(Cl)cc1Cl)[C@H]1CCNC1
InChIKey: IDJLHSSQHKZAPT-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1cc(Cl)ccc1Cl)[C@H]1CCNC1
InChIKey: UAOCSOBBQYATOV-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1cc(Cl)cc(Cl)c1)[C@H]1CCNC1
InChIKey: IECZTWNGAWLQAQ-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CCNC1
InChIKey: ZMEHJZMEBDWMRH-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1)[C@H]1CCNC1
InChIKey: CMNJEKBHBKVRME-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 280.8, ALogP 2.8, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccc4[nH]ccc4c3)cc2)C1
InChIKey: HIQKQNMARNQIET-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 423.56, ALogP 6.1, HBA 1, HBD 2, PSA 48.13, QED 0.41
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCc2ccc(Cl)cc2)C1
InChIKey: NGZGPRMVYQEQTB-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 356.9, ALogP 4.65, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCCc2cccnc2)C1
InChIKey: ALFVRYXSTFHIKR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.47, ALogP 3.78, HBA 2, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCc2ccc3nc[nH]c3c2)C1
InChIKey: GMTQAOXNCHJFPF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 362.48, ALogP 3.87, HBA 2, HBD 2, PSA 61.02, QED 0.74
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCc2ccc3nccnc3c2)C1
InChIKey: DFXLYUBDPQCNSA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 374.49, ALogP 3.94, HBA 3, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): C[C@H]1C[C@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1
InChIKey: YPHMISFOHDHNIV-GAIPPQHRSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UODITNOILLXLOO-DBWGAYEVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CC(C)CN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@H]1CCNC1
InChIKey: CCXVQWDBHGEOJC-NSHDSACASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 348.8, ALogP 3.82, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N(CC(C)C)[C@H]1CCNC1
InChIKey: VJADHLVJCCCGKY-ZDUSSCGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 294.83, ALogP 3.11, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1c(F)cccc1C(=O)N(CC(C)C)[C@H]1CCNC1
InChIKey: NFOLOYSQMPQIMO-ZDUSSCGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 278.37, ALogP 2.59, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1cccc(F)c1Cl)[C@H]1CCNC1
InChIKey: KKHPGFXTXRPZGB-NSHDSACASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 298.79, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1F)[C@H]1CCNC1
InChIKey: UWLXWGKTAMTBSF-NSHDSACASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 298.79, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)CN(C(=O)c1cccc(F)c1C(F)(F)F)[C@H]1CCNC1
InChIKey: JEEXCFPOFSQJAA-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.34, ALogP 3.3, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1
InChIKey: UUJAMNFWDAPMSE-MFCMXAAESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 334.46, ALogP 4.31, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(O)CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SCQHVECWBAHHHV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 372.85, ALogP 4.38, HBA 2, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): O=C(O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WODRVGVVTPASNM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.88, ALogP 4.77, HBA 2, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): O=C(O)CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: YTDWKPSJWUXUKF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 400.91, ALogP 5.16, HBA 2, HBD 2, PSA 69.64, QED 0.7
Compound (SMILES): O=C(O)CCCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: CXIKGNQQHDCIPP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 414.93, ALogP 5.55, HBA 2, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): CC(C)CN(C(=O)c1ccc(F)cc1Cl)[C@H]1CCNC1
InChIKey: GZJJRCVIVJXCPO-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 298.79, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)CN(C(=O)c1ccccc1C(C)C)[C@H]1CCNC1
InChIKey: WUTRVCAUFFQVGX-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.44, ALogP 3.27, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@@H]1CCNC1
InChIKey: PIKCALBGLDBAKK-LLVKDONJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): N#CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: PLHSBHYVGMRRQD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 367.88, ALogP 5.21, HBA 2, HBD 1, PSA 56.13, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCO)(c2ccccc2)C1
InChIKey: RIFYAWGYIHDAHH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 358.87, ALogP 4.29, HBA 2, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCCO)(c2ccccc2)C1
InChIKey: YVZSCJHEMPRIEE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 372.9, ALogP 4.68, HBA 2, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): NC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: NDVUCAXUMZGNKP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 385.9, ALogP 4.17, HBA 2, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC2C(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIKey: MXVZQFQXUZRZIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase expressed in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 502.81, ALogP 3.85, HBA 4, HBD 2, PSA 109.57, QED 0.66
Compound (SMILES): CN(C)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SQMRZYILEJFWLA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.94, ALogP 4.86, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCC2=NNNN2)(c2ccccc2)C1
InChIKey: DAHUROVPPIYTLI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 412.93, ALogP 3.61, HBA 5, HBD 4, PSA 80.79, QED 0.6
Compound (SMILES): O=C(CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)NC1=NNNN1
InChIKey: PKPQLLBQJIRCMS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.95, ALogP 2.69, HBA 6, HBD 5, PSA 109.89, QED 0.48
Compound (SMILES): CNC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: ANRFQNJNXPRQGM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 399.92, ALogP 4.43, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CCN(CC)C(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: YWSWCOZFNGPLJG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442, ALogP 5.55, HBA 2, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): C#CCNC(C)Cc1ccc(SC)cc1
InChIKey: UPHGABWYFBVICE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 219.35, ALogP 2.56, HBA 2, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): COCCNC(C)Cc1ccc(SC)cc1
InChIKey: MDSVGWNIKXFCMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 239.38, ALogP 2.58, HBA 3, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): O=C(CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)N1CCOCC1
InChIKey: RPEDWPSRPWEPAU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 455.99, ALogP 4.54, HBA 3, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): O=C(O)CCC1(c2ccccc2C(F)(F)F)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WAFKWVRPHCVAGK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2cccc(C(F)(F)F)c2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: BGFWYEFBAHLCNL-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): COc1ccc(C(=O)OCCc2ccc(O)cc2)cc1
InChIKey: DSMAYKYXHOGICG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 272.3, ALogP 2.8, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CC(N)Cc1ccc(SCc2ccccc2)cc1
InChIKey: TXLRFCSLKMDOTM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 257.4, ALogP 3.87, HBA 2, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): CC(N)Cc1ccc(SCCN(C)C)cc1
InChIKey: TWZJMUNEYGGMHD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 238.4, ALogP 2.23, HBA 3, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1
InChIKey: QPCVHQBVMYCJOM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.49, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C(O)CCC1(c2ccc(C(F)(F)F)cc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: TVNCLEMLTQVHDY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2ccncc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: JIXUFNPVCLBVDU-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): O=C(O)CCC1(c2cccnc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: BTNSKYZYJVZFJC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): O=C(O)CCC1(c2ccccn2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: IXTGDXLZCDARRX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): CC(N)Cc1ccc(Sc2ccccc2)cc1
InChIKey: FPOOXERVBCKPAG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 243.38, ALogP 3.73, HBA 2, HBD 1, PSA 26.02, QED 0.89
Compound (SMILES): CCSc1ccc(CC(C)N(C)O)cc1
InChIKey: RMYDTRNCYJXIEA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 225.36, ALogP 3.05, HBA 3, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): CCSc1ccc(CC(N)CC)cc1
InChIKey: PCPVEGXNPCSDGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 209.36, ALogP 3.08, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CCSc1ccc(CC(CC)NO)cc1
InChIKey: HZILCAQYLMPMJC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 225.36, ALogP 3.1, HBA 3, HBD 2, PSA 32.26, QED 0.58
Compound (SMILES): CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIKey: ZKMNUMMKYBVTFN-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.41, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cn1c(-c2nonc2N)nc2ccccc21
InChIKey: ZIHIDNWPEZFEMR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 215.22, ALogP 1.21, HBA 6, HBD 1, PSA 82.76, QED 0.66
Compound (SMILES): CC(C)n1c(-c2nonc2N)nc2ccccc21
InChIKey: OOQLAKYHQPZMKP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 243.27, ALogP 2.25, HBA 6, HBD 1, PSA 82.76, QED 0.75
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1C1CC1
InChIKey: YJNUPBNOZDKQMS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 241.25, ALogP 2, HBA 6, HBD 1, PSA 82.76, QED 0.74
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1C1CCC1
InChIKey: YOPFBPOFMONRKA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 255.28, ALogP 2.39, HBA 6, HBD 1, PSA 82.76, QED 0.76
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1C1CCCC1
InChIKey: VHQHJGLYTLVYKC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 269.31, ALogP 2.78, HBA 6, HBD 1, PSA 82.76, QED 0.77
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: DLYVTEULDNMQAR-SRNOMOOLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.61, ALogP 3.54, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2ccc(-c3ccccc3)cc2)CCCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIKey: WFKBKGKEWUKRGP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 512.53, ALogP 6.68, HBA 3, HBD 2, PSA 78.87, QED 0.37
Compound (SMILES): CCC(Cc1ccc(SC)cc1)NC
InChIKey: JMLCRWOWZIZAEU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 209.36, ALogP 2.95, HBA 2, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CCC(Cc1ccc(SC)cc1)NC1CC1
InChIKey: WWIGSCWWTFIJCJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 235.4, ALogP 3.48, HBA 2, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1C1CCCCC1
InChIKey: BCODCVMBVICQAV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 283.34, ALogP 3.17, HBA 6, HBD 1, PSA 82.76, QED 0.78
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC1CC1
InChIKey: LLDVRUBUBPSOMY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 255.28, ALogP 2.08, HBA 6, HBD 1, PSA 82.76, QED 0.77
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC1CCC1
InChIKey: AYGAZNIMFAQJIL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 269.31, ALogP 2.47, HBA 6, HBD 1, PSA 82.76, QED 0.79
Compound (SMILES): CC(C)Cn1c(-c2nonc2N)nc2ccccc21
InChIKey: NYUVVVDGKCTKKF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 257.3, ALogP 2.32, HBA 6, HBD 1, PSA 82.76, QED 0.78
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1-c1ccccc1
InChIKey: DYLCISDYRDBFBG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 277.29, ALogP 2.66, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): N#Cc1ccccc1-n1c(-c2nonc2N)nc2ccccc21
InChIKey: SJKMNGCMFFYLLG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 302.3, ALogP 2.53, HBA 7, HBD 1, PSA 106.55, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: DBMJZOMNXBSRED-OQLLNIDSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.4, ALogP 5.61, HBA 4, HBD 0, PSA 52.58, QED 0.43
Compound (SMILES): CCC(Cc1ccc(SC)cc1)NO
InChIKey: HJFQUPKLSAEIPC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 211.33, ALogP 2.71, HBA 3, HBD 2, PSA 32.26, QED 0.58
Compound (SMILES): CCC(N)c1ccc(SC)cc1
InChIKey: XPXSFFZVSDWNTP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cells after 48 hrs by neutral red assay
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 181.3, ALogP 2.82, HBA 2, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): N#Cc1cccc(-n2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: DYVOSGSPMIJGSF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 302.3, ALogP 2.53, HBA 7, HBD 1, PSA 106.55, QED 0.61
Compound (SMILES): N#Cc1ccc(-n2c(-c3nonc3N)nc3ccccc32)cc1
InChIKey: SGHQPTXSHFASJK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 302.3, ALogP 2.53, HBA 7, HBD 1, PSA 106.55, QED 0.61
Compound (SMILES): COc1ccccc1-n1c(-c2nonc2N)nc2ccccc21
InChIKey: MBCVVXAAKKFOLG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 307.31, ALogP 2.67, HBA 7, HBD 1, PSA 91.99, QED 0.63
Compound (SMILES): COc1cccc(-n2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: AVVKTEHJYRDLLI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 307.31, ALogP 2.67, HBA 7, HBD 1, PSA 91.99, QED 0.63
Compound (SMILES): COc1ccc(-n2c(-c3nonc3N)nc3ccccc32)cc1
InChIKey: WLUGHEQVBSMPNH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 307.31, ALogP 2.67, HBA 7, HBD 1, PSA 91.99, QED 0.63
Compound (SMILES): Nc1nonc1-c1nc2cc(O)ccc2n1C1CCC1
InChIKey: WLLKDVLVMGFFIJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 271.28, ALogP 2.1, HBA 7, HBD 2, PSA 102.99, QED 0.74
Compound (SMILES): C/C(=C\COc1c2ccoc2cc2oc(=O)ccc12)CC[C@@H](O)C(C)(C)O
InChIKey: IXZUPBUEKFXTSD-INMULRNOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 372.42, ALogP 3.78, HBA 6, HBD 2, PSA 93.04, QED 0.48
Compound (SMILES): COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CC(=O)C[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIKey: PWQNZSCRPVJZJK-RBUYCUMVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by colorimetric Ellman's assay
Measurement: IC50 = 17988.71 nM (pChEMBL 4.75)
Descriptors: MW 730.91, ALogP 4.35, HBA 10, HBD 2, PSA 103.81, QED 0.43
Compound (SMILES): Nc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: KKSLZAWDUQRHLJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 270.3, ALogP 1.98, HBA 7, HBD 2, PSA 108.78, QED 0.69
Compound (SMILES): COc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: PEWIXJYBHWXEPB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 285.31, ALogP 2.4, HBA 7, HBD 1, PSA 91.99, QED 0.79
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: BRAKSBIYJHCMPL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 313.32, ALogP 2.18, HBA 8, HBD 1, PSA 109.06, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: DVZMVUPDOIJUSH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 312.33, ALogP 2.35, HBA 7, HBD 2, PSA 111.86, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: WJBVKTYQLWGNGE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 269.31, ALogP 2.7, HBA 6, HBD 1, PSA 82.76, QED 0.77
Compound (SMILES): Nc1nonc1-c1nc2cc(CO)ccc2n1C1CCC1
InChIKey: WMPGRCGEFQMAES-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 285.31, ALogP 1.89, HBA 7, HBD 2, PSA 102.99, QED 0.76
Compound (SMILES): COc1ccc(C(C)=O)c(O)c1
InChIKey: UILPJVPSNHJFIK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 166.18, ALogP 1.6, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Nc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1
InChIKey: TWNISLQLWKPWDI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Fluorometric Imaging Plate Reader (FLIPR) Asssay: The use of a Fluorometric Imaging Plate Reader (FLIPR) to measure calcium flux in Adenosine-receptor expressing cells is a well-established technique. In this assay calcium flux is triggered by receptor activation and measured through the fluorescence of an incorporated calcium-sensitive dye. The potencies shown were determined using expressed human adenosine A2B receptors in mammalian cell lines. Selectivity values were obtained by using mammalian cell lines expressing the human adenosine A1, A2A and A3 receptors.
Measurement: IC50 = 1103.5 nM (pChEMBL 5.960000038146973)
Descriptors: MW 367.46, ALogP 3.57, HBA 8, HBD 2, PSA 93.79, QED 0.52
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)CCCC2)cc1
InChIKey: OOLQOYHCEMONID-XNTDXEJSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 566.66, ALogP 6.58, HBA 6, HBD 3, PSA 126.46, QED 0.21
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccccn3)n4C3CCCCC3)CCCC2)cc1
InChIKey: KLAOJPFJEJJZAC-QGOAFFKASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 577.69, ALogP 6.38, HBA 6, HBD 3, PSA 126.21, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O
InChIKey: ZWWMEDURALZMEV-NSHDSACASA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of [125I]VEGF-A from human NRP1 expressed in human A549 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 497.58, ALogP 1, HBA 9, HBD 6, PSA 200.25, QED 0.13
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cccc(Cl)c1
InChIKey: XRCOCSDAHSAQTP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 321.85, ALogP 3.46, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CN1CCCCC1CN1CCN(c2cccc(Cl)c2)C1=O
InChIKey: XQVMSBNONFRXFN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 307.82, ALogP 3.07, HBA 2, HBD 0, PSA 26.79, QED 0.86
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccc(Cl)cc1
InChIKey: GIMFULQWEVUBEF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.85, ALogP 3.46, HBA 2, HBD 0, PSA 26.79, QED 0.85