lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)N(c1ccc([N+](=O)[O-])cc1)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: ZFXRZGCZDCRDBC-IHGFCISLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 495.66, ALogP 5.82, HBA 4, HBD 0, PSA 83.76, QED 0.39
Compound (SMILES): CN(C)CCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: XCWNFXFFNNQTST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards muscarinic receptor of cerebral cortex containing Muscarinic acetylcholine receptor M1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.38, ALogP 2.65, HBA 4, HBD 1, PSA 65.54, QED 0.94
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)cc1
InChIKey: DJDGVSTYUBCKHB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with the Human NPY-Y5 cDNA (compound prepared by parallel synthesis technique)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 473.98, ALogP 3.28, HBA 6, HBD 1, PSA 80.64, QED 0.6
Compound (SMILES): O=C(Nc1nc2cc(Cl)ccc2o1)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIKey: DJQFBLOFWHNKRY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with the Human NPY-Y5 cDNA (compound prepared by parallel synthesis technique)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 505.38, ALogP 4.39, HBA 7, HBD 1, PSA 97.44, QED 0.44
Compound (SMILES): COc1ccc(N(C(=O)C(C)C)[C@H]2CCC3C4CC[C@H]5N(C)C(=O)CC[C@]5(C)C4CC[C@@]32C)cc1
InChIKey: RVWWYYYXZGBXRH-PUYIEOMBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 480.69, ALogP 5.92, HBA 3, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): CSc1ccc(-c2nc(-c3cccc(N)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: GQFFLNUYIXPHTE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 358.47, ALogP 5.11, HBA 4, HBD 2, PSA 67.59, QED 0.39
Compound (SMILES): CSc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: GICYWSBQAIKZBY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 388.45, ALogP 5.44, HBA 5, HBD 1, PSA 84.71, QED 0.28
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: PSKLSICGXZNEBV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 587.42, ALogP 4, HBA 7, HBD 2, PSA 111.01, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)[C@@H](N)Cc1ccccc1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1
InChIKey: BLAOTRYEZWVIQN-YZSJRQJUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Apparent inhibitory constant against HIV-1 protease was determined
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 466.49, ALogP 3.42, HBA 8, HBD 3, PSA 168.58, QED 0.23
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: GNWZTRBDJOQWCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 7.46 nM (pChEMBL 8.130000114440918)
Descriptors: MW 540.42, ALogP 4.15, HBA 7, HBD 2, PSA 111.01, QED 0.33
Compound (SMILES): COc1ccc(-c2nc(NCc3ccccc3)sc2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: TXIDPRILKFJQCY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human Prostaglandin G/H synthase 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.56, ALogP 4.88, HBA 6, HBD 2, PSA 94.31, QED 0.4
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(C(=O)Cn4c(=O)sc5ccc(Cl)cc54)CC3)sc2c1
InChIKey: KPLRITPOIQOBRM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with the Human NPY-Y5 cDNA (compound prepared by parallel synthesis technique)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 501.03, ALogP 4.51, HBA 7, HBD 1, PSA 84.3, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)C(N)c1ccccc1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1
InChIKey: FVVYYVKMTMRURS-NMNRBIEISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Apparent inhibitory constant against HIV-1 protease was determined
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 452.47, ALogP 3.55, HBA 8, HBD 3, PSA 168.58, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)C(N)Cc1ccc2ccccc2c1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1
InChIKey: KDKJRUFSFDTOER-KJWTWFEESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Apparent inhibitory constant against HIV-1 protease was determined
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 516.55, ALogP 4.57, HBA 8, HBD 3, PSA 168.58, QED 0.17
Compound (SMILES): CC1(C)NC(c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)[nH]3)cc2)=NO1
InChIKey: YBMZQNARAISNJV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 413.46, ALogP 4.96, HBA 5, HBD 2, PSA 75.19, QED 0.5
Compound (SMILES): Oc1nc(-c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)[nH]3)cc2)no1
InChIKey: DVSUMKGRJWSZJG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 399.39, ALogP 4.7, HBA 6, HBD 2, PSA 100.72, QED 0.45
Compound (SMILES): NC(=O)N(O)Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: MVBDNKVDQQBUSQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.42, ALogP 4.21, HBA 4, HBD 3, PSA 108.13, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)NN4C(=O)C(C)=C(C)C4=O)cc3)[nH]c2n(CCC)c1=O
InChIKey: BVIGNHBNZOHTOP-FMIVXFBMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]R-PIA radioligand.
Measurement: Ki = 3.94 nM (pChEMBL 8.399999618530273)
Descriptors: MW 504.55, ALogP 2.12, HBA 8, HBD 2, PSA 139.16, QED 0.36
Compound (SMILES): CCCOC(=O)C1C(C(=O)O)C2CC[C@H]1O2
InChIKey: NTZUGGMOGMTBFK-LDIRUYLGSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibition of Serine/threonine protein phosphatase 1 by anhydride modified Cantharidin analogues
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 228.24, ALogP 0.82, HBA 4, HBD 1, PSA 72.83, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)cn1
InChIKey: JUWCYLHXZSKQNP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with the Human NPY-Y5 cDNA (compound prepared by parallel synthesis technique)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 460.94, ALogP 3, HBA 7, HBD 1, PSA 93.53, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(C)sc2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: QUIKTBHWZAAFQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human Prostaglandin G/H synthase 1
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 378.45, ALogP 3.58, HBA 5, HBD 1, PSA 82.28, QED 0.75
Compound (SMILES): CCOC(=O)C1C(C(=O)O)C2CC[C@H]1O2
InChIKey: LVRCGKQYGUKJKS-QQJWGCFSSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibition of Serine/threonine protein phosphatase 1 by anhydride modified Cantharidin analogues
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 214.22, ALogP 0.43, HBA 4, HBD 1, PSA 72.83, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIKey: DNWIFCXPIGFAFW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Tested for the inhibition of [125I]PYY binding to HEK 293 cells stably expressed with human neuropeptide NPY Y5 receptor
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 429.93, ALogP 3.59, HBA 5, HBD 1, PSA 71.41, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3Cl)sc2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: SHMSWZKRGNJFAM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.97, ALogP 5.59, HBA 5, HBD 1, PSA 82.28, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)C(N)CC1CCCCC1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1
InChIKey: HRJGVCWJLKJUGB-WHSNTMCZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Apparent inhibitory constant against HIV-1 protease was determined
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 472.54, ALogP 4.15, HBA 8, HBD 3, PSA 168.58, QED 0.22
Compound (SMILES): CN1CCC(NC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: UZJBMSVTHSAMOG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 of cerebral cortex
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.41, ALogP 2.59, HBA 4, HBD 2, PSA 77.57, QED 0.83
Compound (SMILES): O=C(Nc1cccc2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
InChIKey: XZUXWKRYXZVLTC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with the Human NPY-Y5 cDNA (compound prepared by parallel synthesis technique)
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 479.99, ALogP 4.75, HBA 5, HBD 1, PSA 71.41, QED 0.46
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)C2CCN(C(=O)Cn3c(=O)sc4ccc(Cl)cc43)CC2)c1
InChIKey: HAXTWSLYVYTHHK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory concentration of total specific binding of [125I]- -PYY to HEK 293 cells transfected with the Human NPY-Y5 cDNA (compound prepared by parallel synthesis technique)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 534.04, ALogP 4.82, HBA 6, HBD 1, PSA 88.48, QED 0.36
Compound (SMILES): COC(=O)C1C(C(=O)O)C2CC[C@H]1O2
InChIKey: RTYHOZSKZMLUKB-BWZSGCSDSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibition of Serine/threonine protein phosphatase 1 by anhydride modified Cantharidin analogues
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 200.19, ALogP 0.04, HBA 4, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): Cc1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)s1
InChIKey: LBOBDIFHWJHTNO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human Prostaglandin G/H synthase 1
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.88, ALogP 4.09, HBA 4, HBD 1, PSA 73.05, QED 0.76
Compound (SMILES): CC(c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1)N(O)C(N)=O
InChIKey: JVMAHSCWJIZBJE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.44, ALogP 4.78, HBA 4, HBD 3, PSA 108.13, QED 0.32
Compound (SMILES): CN1CCC(S(=O)(=O)c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)[nH]3)cc2)CC1
InChIKey: IXEJTYMWNGQTPQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 476.58, ALogP 4.81, HBA 5, HBD 1, PSA 78.95, QED 0.45
Compound (SMILES): CCCN(CCC)CCc1ccc(O)c2[nH]c(O)nc12
InChIKey: RPYMYJUWFRYLJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from homogenized bovine pituitary Dopamine receptor D2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.37, ALogP 2.64, HBA 4, HBD 3, PSA 72.38, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XEOVWJYINDYNSM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.44, ALogP 4.35, HBA 4, HBD 1, PSA 75.71, QED 0.56
Compound (SMILES): [N-]=[N+]=Nc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: KOJHTPKNBTZVAY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 356.36, ALogP 5.89, HBA 3, HBD 1, PSA 90.33, QED 0.28
Compound (SMILES): NCCc1ccc(O)c2nc(O)sc12
InChIKey: YPLJLRNXOFWVTL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from homogenized bovine pituitary Dopamine receptor D2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 210.26, ALogP 1.21, HBA 5, HBD 3, PSA 79.37, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: NQMNVUPMXVNJJJ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 341.37, ALogP 5.32, HBA 3, HBD 1, PSA 71.82, QED 0.4
Compound (SMILES): [N-]=[N+]=Nc1ccc(-c2nc(-c3ccncc3)c(-c3cccc(I)c3)[nH]2)cc1
InChIKey: ZZXAKZBRERZZCO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 464.27, ALogP 6.35, HBA 3, HBD 1, PSA 90.33, QED 0.17
Compound (SMILES): N/C(=N/O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZFVNRRWIZWCNRG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 373.39, ALogP 4.04, HBA 4, HBD 3, PSA 100.18, QED 0.22
Compound (SMILES): CN(C)CCCOc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: PZMFDOCJIRZYEY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 416.5, ALogP 5.28, HBA 4, HBD 1, PSA 54.04, QED 0.4
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21
InChIKey: GUEIZVNYDFNHJU-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC
InChIKey: ZVNYJIZDIRKMBF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG expressed in mammalian cells
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.46, ALogP 2.55, HBA 5, HBD 1, PSA 71.11, QED 0.86
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3NC(=O)c3cccnc32)CC1
InChIKey: SUGDKHZVVBQAHP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 of cerebral cortex
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 351.41, ALogP 1.56, HBA 5, HBD 1, PSA 68.78, QED 0.89
Compound (SMILES): CN1CCN(NC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: JGBIYNOMAVCSDZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 of cerebral cortex
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 352.4, ALogP 1.66, HBA 5, HBD 2, PSA 80.81, QED 0.82
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3cccc4ccccc34)c(-c3ccncc3)[nH]2)cc1
InChIKey: IAOJVAYDEVIOKV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 409.51, ALogP 5.7, HBA 3, HBD 1, PSA 64.63, QED 0.39
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3cccc(NS(C)(=O)=O)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: GTHHJTYXQHZWRY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.56, ALogP 3.91, HBA 5, HBD 2, PSA 110.8, QED 0.43
Compound (SMILES): COc1ccc(OC)c(NCc2coc3nc(N)nc(N)c23)c1
InChIKey: PKKNZBRQGXNJCE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration for DHFR in recombinant human
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 315.33, ALogP 2.02, HBA 8, HBD 3, PSA 121.45, QED 0.65
Compound (SMILES): CN1CCCC(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: PZWKLTYXDORWCQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards muscarinic receptor of cerebral cortex containing Muscarinic acetylcholine receptor M1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.45, ALogP 3.43, HBA 4, HBD 1, PSA 65.54, QED 0.89
Compound (SMILES): Nc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JSHXITVMUADQEA-FOCLMDBBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 276.32, ALogP 2.33, HBA 5, HBD 2, PSA 110.9, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZTHJUDVJIOOCAR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.41, ALogP 5.12, HBA 4, HBD 1, PSA 67.87, QED 0.48
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: QHKYPYXTTXKZST-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.35, ALogP 4.65, HBA 3, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C
InChIKey: LBOUNWQQSAJUDN-ZICUDKQXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity of compound against HIV-1 integrase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1055.25
Compound (SMILES): CSc1cc(N)ccc1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: VKIQIKNZYOSHFW-WUKNDPDISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 322.42, ALogP 3.05, HBA 6, HBD 2, PSA 110.9, QED 0.51
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NZUPTIDAKYYKGC-WUKNDPDISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 assessed as TBX2 production in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.38, ALogP 2.82, HBA 5, HBD 1, PSA 88.12, QED 0.88
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XBOAMGVRMOKHNU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 345.38, ALogP 4.95, HBA 3, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC2CCCCC2)C(=O)C[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: HPMPCOOGTVNIGK-HCYOLMKWSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibition of microcystin analogues to catalytic subunits of Serine/threonine protein phosphatase 2A (PP2Ac)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 949.16, ALogP 3.6, HBA 10, HBD 7, PSA 266.71, QED 0.12
Compound (SMILES): C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: GWYNIYAIEYBZQG-VRRJEYQWSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibition of microcystin analogues to catalytic subunits of Serine/threonine protein phosphatase 2A (PP2Ac)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 909.09, ALogP 2.68, HBA 10, HBD 7, PSA 266.71, QED 0.12
Compound (SMILES): CC(C)(C)c1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc(C(C)(C)C)c1O
InChIKey: ALEHQMIPNZPUIB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.57, ALogP 7.25, HBA 3, HBD 2, PSA 61.8, QED 0.35
Compound (SMILES): O=C/C=C/c1ccc(O)c(O)c1
InChIKey: AXMVYSVVTMKQSL-OWOJBTEDSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase-mediated formation of uric acid by spectrophotometry
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 164.16, ALogP 1.31, HBA 3, HBD 2, PSA 57.53, QED 0.39
Compound (SMILES): COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: NOYPYLRCIDNJJB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Dihydrofolate reductase from Lactobacillus casei
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 369.43, ALogP 2.74, HBA 8, HBD 3, PSA 117.54, QED 0.61
Compound (SMILES): CN1CCCCC1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: LBJMHPIVBXUBLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards muscarinic receptor of cerebral cortex containing Muscarinic acetylcholine receptor M1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 350.42, ALogP 3.19, HBA 4, HBD 1, PSA 65.54, QED 0.9
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3NC(=O)c3cscc32)CC1
InChIKey: SZSCWPDMHVMTEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 of cerebral cortex
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 356.45, ALogP 2.23, HBA 5, HBD 1, PSA 55.89, QED 0.9
Compound (SMILES): CN(C)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: NKWAHHHJIAWZDJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 of cerebral cortex
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 296.33, ALogP 1.87, HBA 4, HBD 1, PSA 65.54, QED 0.92
Compound (SMILES): CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C
InChIKey: RFCWHQNNCOJYTR-QKIDKDKQSA-N
Target: Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P67775
Assay: Inhibition of recombinant PP2A (unknown origin) by standard phosphorylase-a inhibition assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 766.97, ALogP 4.79, HBA 13, HBD 3, PSA 192.19, QED 0.11
Compound (SMILES): CC(=O)OC(C)(C)[C@H]1CC[C@](C)([C@@H](O)CC[C@](C)(O)[C@H]2CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)O1
InChIKey: CFIPFJIKZAGWFH-WMYXADBDSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Exogenous inhibition concentration of Serine/threonine protein phosphatase 2A (PP2A)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 647.69, ALogP 5.75, HBA 8, HBD 2, PSA 103.68, QED 0.25
Compound (SMILES): CN(Cc1c[nH]c2nc(N)nc(N)c12)c1ccc(C(=O)N(C)C(CCC(=O)O)C(=O)O)cc1
InChIKey: FZLSWQFQXKTWEX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition against Dihydrofolate reductase in Pneumocystis carinii
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 455.48, ALogP 1.15, HBA 8, HBD 5, PSA 191.76, QED 0.31
Compound (SMILES): COc1ccccc1-c1[nH]c(-c2ccc([S+](C)[O-])cc2)nc1-c1ccncc1
InChIKey: ROAOFVSYNRSELZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 389.48, ALogP 4.55, HBA 4, HBD 1, PSA 73.86, QED 0.51
Compound (SMILES): Nc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: KVIYSVXFZOEINO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.37, ALogP 4.53, HBA 3, HBD 2, PSA 67.59, QED 0.54
Compound (SMILES): CN(C)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: NKUBZDPTLCVZAC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 358.42, ALogP 5.01, HBA 3, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CN1CCCC(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)C1
InChIKey: YFCMYTFFOHSHAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards muscarinic receptor of cerebral cortex containing Muscarinic acetylcholine receptor M1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.42, ALogP 3.04, HBA 4, HBD 1, PSA 65.54, QED 0.9
Compound (SMILES): CN1CCC(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)C1
InChIKey: ZNGQHWHOFXMGLH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards muscarinic receptor of cerebral cortex containing Muscarinic acetylcholine receptor M1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 336.39, ALogP 2.65, HBA 4, HBD 1, PSA 65.54, QED 0.92
Compound (SMILES): COc1cccc(-c2[nH]c(-c3ccc([S+](C)[O-])cc3)nc2-c2ccncc2)c1
InChIKey: CDNNIVWLCHVDFI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 389.48, ALogP 4.55, HBA 4, HBD 1, PSA 73.86, QED 0.51
Compound (SMILES): C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: UQWLOWFDKAFKAP-WXHSDQCUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory constant against rabbit lung Angiotensin I converting enzyme
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 325.45, ALogP 2.4, HBA 4, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)NCCN2CCC(c3c[nH]c4cc(F)ccc34)CC2)cc1N1CCN(C)CC1
InChIKey: FBHJLENKHMRXEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 508.64, ALogP 4.07, HBA 5, HBD 3, PSA 75.87, QED 0.45
Compound (SMILES): Nc1ccc(-c2ccc(N)cc2)cc1
InChIKey: HFACYLZERDEVSX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 184.24, ALogP 2.52, HBA 2, HBD 2, PSA 52.04, QED 0.67
Compound (SMILES): CCC1=C([N+](=O)[O-])C(c2ccc3c(c2)OCO3)NC(=O)N1
InChIKey: ZHPLGDGVANEAJZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.26, ALogP 1.67, HBA 5, HBD 2, PSA 102.73, QED 0.65
Compound (SMILES): CCCCc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
InChIKey: OPAPDEANGWQVRT-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was evaluated for the concentration which gives half-maximal inhibition of Chinese Hamster Ovary DNA polymerase alpha
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 283.34, ALogP 3.14, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): c1ccc2c(CCC3CCNCC3)c[nH]c2c1
InChIKey: SADQVAVFGNTEOD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 228.34, ALogP 3.1, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N)cc1
InChIKey: MFDFERRIHVXMIY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.31, ALogP 1.77, HBA 4, HBD 1, PSA 55.56, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JCHUTLABOBVZOS-PLDVBQKESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1385.68
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: XSCGXQMFQXDFCW-UHFFFAOYSA-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 352.43, ALogP 5.26, HBA 3, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): c1cc2ccc3cccc4ccc(c1)c2c34
InChIKey: BBEAQIROQSPTKN-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 202.26, ALogP 4.58, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DKYWVDODHFEZIM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.29, ALogP 3.11, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
InChIKey: NXFQHRVNIOXGAQ-YCRREMRBSA-N
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 = 1000 nM (pChEMBL 6)
Descriptors: MW 238.16, ALogP 0.07, HBA 6, HBD 1, PSA 118.05, QED 0.35
Compound (SMILES): FC(F)(F)c1ccccc1
InChIKey: GETTZEONDQJALK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 146.11, ALogP 2.71, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: RJMIEHBSYVWVIN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 281.31, ALogP 3.04, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)NS(C)(=O)=O)c1ccc2c(c1)OCO2
InChIKey: BZNIKCMSWPBYNN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human endothelin B (ETB) receptor expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 620.77, ALogP 5.49, HBA 9, HBD 1, PSA 121.64, QED 0.22
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)NS(=O)(=O)c1ccc(CC(C)C)s1)c1ccc2c(c1)OCO2
InChIKey: HDHCADXZMJNZJH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human endothelin B (ETB) receptor expressed in CHO cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 702.9, ALogP 7.23, HBA 10, HBD 1, PSA 121.64, QED 0.14
Compound (SMILES): Brc1ccccc1
InChIKey: QARVLSVVCXYDNA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 157.01, ALogP 2.45, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): Clc1ccccc1
InChIKey: MVPPADPHJFYWMZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 112.56, ALogP 2.34, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)NCCc2c[nH]c3ccc(F)cc23)cc1N1CCN(C)CC1
InChIKey: NOZFNNNSDDCCDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.51, ALogP 3.43, HBA 4, HBD 3, PSA 72.63, QED 0.57
Compound (SMILES): Cc1cc(C)c2c(n1)N(C1CC1)c1ncccc1C(=O)N2
InChIKey: RUFQBYAUEBPVOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 280.33, ALogP 2.96, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](/C=C(\F)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: XWCLVNKLLTWVBX-BUZWNAHUSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Binding affinity to human PTH receptor expressed in OK-1 cells
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 4272.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)/C=C(\Cl)[C@H](C)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: HMOHHLAWMGDGCZ-GKJNFFBCSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Binding affinity to human PTH receptor expressed in OK-1 cells
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 4260.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)/C=C(\F)[C@H](C)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: GQOXQZHHBKFAHL-GKJNFFBCSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Binding affinity to human PTH receptor expressed in OK-1 cells
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 4243.96
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3c[nH]c4cc(F)ccc34)CC2)cc1N1CCN(C)CC1
InChIKey: HTPUNSOMSVSTME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 465.57, ALogP 4.48, HBA 4, HBD 2, PSA 63.84, QED 0.6
Compound (SMILES): FC(F)(F)c1ccccc1-n1ccnc1
InChIKey: WZBWBNCQUTXYEL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.17, ALogP 2.89, HBA 2, HBD 0, PSA 17.82, QED 0.71
Compound (SMILES): Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
InChIKey: JLYXXMFPNIAWKQ-GNIYUCBRSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Inhibition of Musca domestica (house fly) GABA receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 290.83, ALogP 3.64, HBA 0, HBD 0, PSA 0, QED 0.6
Compound (SMILES): O=C(O)c1cccnc1
InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 123.11, ALogP 0.78, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)NS(=O)(=O)c1ccc(CC(C)C)s1)c1ccc2c(c1)OCO2
InChIKey: KRTXDXIJWFIGGJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human endothelin B (ETB) receptor expressed in CHO cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 744.98, ALogP 8.18, HBA 10, HBD 1, PSA 121.64, QED 0.11
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIKey: XSNGSCKESCFFDT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human endothelin B (ETB) receptor expressed in CHO cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 724.92, ALogP 8.04, HBA 9, HBD 1, PSA 121.64, QED 0.12
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: VPQXUAPGMAIEDK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human endothelin B (ETB) receptor expressed in CHO cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 682.84, ALogP 6.92, HBA 9, HBD 1, PSA 121.64, QED 0.14
Compound (SMILES): COc1ccc(NC(=O)NCCN2CCC(c3c[nH]c4cc(F)ccc34)CC2)cc1OCCN(C)C
InChIKey: DOWMZCCWUBICMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 497.62, ALogP 4.26, HBA 5, HBD 3, PSA 81.86, QED 0.39
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)O)c1cc(Br)c(OC)c(OC)c1Br
InChIKey: FJMSQNXGEWIXSJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human endothelin B (ETB) receptor expressed in CHO cells
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 717.5, ALogP 8.31, HBA 7, HBD 1, PSA 95.7, QED 0.15
Compound (SMILES): Cc1ccc(S(N)(=O)=O)cc1
InChIKey: LMYRWZFENFIFIT-UHFFFAOYSA-N
Target: Carbonic anhydrase, alpha family (SINGLE PROTEIN), Thiomicrospira crunogena
UniProt: Q31FD6
Assay: Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 171.22, ALogP 0.64, HBA 2, HBD 1, PSA 60.16, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)cc1OCCN(C)C
InChIKey: GHQNRRDUAUSWGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 454.55, ALogP 4.67, HBA 4, HBD 2, PSA 69.83, QED 0.54