lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNCCF)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: LDHQAYBINPIZLI-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 663.06, ALogP 7.36, HBA 5, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNCC(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: WSBCYTMHZZVDOP-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 681.05, ALogP 7.65, HBA 5, HBD 2, PSA 62.83, QED 0.17
Compound (SMILES): CC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: YTMFZHXRZWNDFQ-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 673.08, ALogP 6.98, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): CNC(=O)CCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: OBZVMSKEVPNTKM-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 673.08, ALogP 6.98, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: VETZEDDIBGTLQT-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 741.08, ALogP 7.91, HBA 5, HBD 2, PSA 79.9, QED 0.16
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNC(=O)COC(C)(C)C)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: OBOZEGCBQIGQOO-ZWXJPIIXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 745.19, ALogP 7.77, HBA 6, HBD 2, PSA 89.13, QED 0.15
Compound (SMILES): CCNC(=O)Cc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: TVMDRXNOEWPGJS-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 673.08, ALogP 6.98, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): CC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: SJSGQQBOEMCRGY-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 659.05, ALogP 6.93, HBA 5, HBD 2, PSA 79.9, QED 0.21
Compound (SMILES): CNC(=O)Cc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: FWJNQLUVJYSKHC-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 659.05, ALogP 6.59, HBA 5, HBD 2, PSA 79.9, QED 0.21
Compound (SMILES): CCC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: UTYQSDDNHNQDOZ-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 673.08, ALogP 7.32, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CC(=O)NC4CC4)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: NGXOTJYIJHGGPZ-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 685.09, ALogP 7.12, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNC(=O)C4CC4)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: PEYSYYWOEPQTDT-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 685.09, ALogP 7.32, HBA 5, HBD 2, PSA 79.9, QED 0.18
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: GEBGDXKEDPYHHN-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 727.05, ALogP 7.87, HBA 5, HBD 2, PSA 79.9, QED 0.18
Compound (SMILES): CNC(=O)OCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: YPXANVFPIODKKT-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 675.05, ALogP 7.15, HBA 6, HBD 2, PSA 89.13, QED 0.2
Compound (SMILES): COC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: DXIHHYGCYWJWCF-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 689.08, ALogP 7.2, HBA 6, HBD 2, PSA 89.13, QED 0.18
Compound (SMILES): CNC(=O)OCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: FYSLFQAQQSPKHF-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 689.08, ALogP 7.2, HBA 6, HBD 2, PSA 89.13, QED 0.18
Compound (SMILES): COC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: LUCJQRCTXXOATA-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 675.05, ALogP 7.15, HBA 6, HBD 2, PSA 89.13, QED 0.2
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)cn1
InChIKey: SVSUEWKNQNMUNQ-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 661.07, ALogP 7.27, HBA 6, HBD 1, PSA 72.92, QED 0.18
Compound (SMILES): COCCCc1cc(CN(C(=O)C2CNCCC2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c(Cl)c[n+]1[O-]
InChIKey: XRZNDNRJEXKCKQ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 677.07, ALogP 6.51, HBA 6, HBD 1, PSA 86.97, QED 0.12
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: XQJYPYVXYANJRR-MYVCOICNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 662.05, ALogP 6.59, HBA 6, HBD 2, PSA 80.26, QED 0.2
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@@H]2CNCC[C@@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: XQJYPYVXYANJRR-IPZQJPLYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 662.05, ALogP 6.59, HBA 6, HBD 2, PSA 80.26, QED 0.2
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)C2=C(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)CCNC2)C2CC2)c1
InChIKey: JQBFVGQINSZSAW-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 658.07, ALogP 7.93, HBA 5, HBD 1, PSA 60.03, QED 0.18
Compound (SMILES): COc1cccc(Nc2nc3cc(C)ccc3o2)c1
InChIKey: NRLPEHVBZURFCW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in BALB/c mouse BMMC assessed as LTC4 release after 20 mins by enzyme immunoassay
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 254.29, ALogP 3.89, HBA 4, HBD 1, PSA 47.29, QED 0.77
Compound (SMILES): COc1ccc2oc(Nc3ccccc3)nc2c1
InChIKey: PZJKFSCOZOTZRO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in BALB/c mouse BMMC assessed as LTC4 release after 20 mins by enzyme immunoassay
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 240.26, ALogP 3.58, HBA 4, HBD 1, PSA 47.29, QED 0.76
Compound (SMILES): COc1ccc2oc(Nc3ccc(SC)cc3)nc2c1
InChIKey: AGAAUWCDNZOZSR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in BALB/c mouse BMMC assessed as LTC4 release after 20 mins by enzyme immunoassay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 286.36, ALogP 4.3, HBA 5, HBD 1, PSA 47.29, QED 0.72
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1ccc(Br)s1
InChIKey: BUJQKGXWSMKWFS-WJDWOHSUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 = 931.3 nM (pChEMBL 6.03000020980835)
Descriptors: MW 419.17, ALogP 3.86, HBA 3, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): NC(=S)N/N=C(/c1ccccc1)c1cccnc1
InChIKey: KSVYKFBCJYKHAN-VBKFSLOCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.33, ALogP 1.67, HBA 3, HBD 2, PSA 63.3, QED 0.5
Compound (SMILES): NC(=S)N/N=C(\c1cccnc1)c1cccc(Br)c1
InChIKey: DPTPEKAUCAAQNG-ATVHPVEESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.23, ALogP 2.43, HBA 3, HBD 2, PSA 63.3, QED 0.51
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1cncc(Br)c1
InChIKey: FXZHYEKBAMZBOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 328.17, ALogP 3.64, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): NCc1cn(-c2ccccc2)nn1
InChIKey: LHCAALSSPCHRFS-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 174.21, ALogP 0.73, HBA 4, HBD 1, PSA 56.73, QED 0.73
Compound (SMILES): NCc1cn(-c2ccc(C(=O)O)cc2)nn1
InChIKey: WDGAJUXKPLCOPC-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS2 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 218.22, ALogP 0.42, HBA 5, HBD 2, PSA 94.03, QED 0.78
Compound (SMILES): NCc1cn(-c2cccc(C(=O)O)c2)nn1
InChIKey: VEQOLGASMZQMDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrofluorimetry
Measurement: IC50 = 50720 nM (pChEMBL 4.289999961853027)
Descriptors: MW 218.22, ALogP 0.42, HBA 5, HBD 2, PSA 94.03, QED 0.78
Compound (SMILES): NC(=S)N/N=C/c1cccc(Cl)c1
InChIKey: IPKPBBJJLUBSAV-VZUCSPMQSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 213.69, ALogP 1.51, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): COc1ccc2oc(Nc3cccc(Br)c3)nc2c1
InChIKey: ACSVVIUPZPFHSQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in BALB/c mouse BMMC assessed as LTC4 release after 20 mins by enzyme immunoassay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 319.16, ALogP 4.34, HBA 4, HBD 1, PSA 47.29, QED 0.78
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cccs1
InChIKey: CEKJXDVQNFUQAV-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 285.33, ALogP 1.88, HBA 5, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccsc1
InChIKey: GIEWZQNAONSKKX-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 285.33, ALogP 1.88, HBA 5, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=S)N/N=C(\c1ccc(Br)nc1)c1cccc(Br)c1
InChIKey: CBJRYFKKNQECIH-PDGQHHTCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.13, ALogP 3.19, HBA 3, HBD 2, PSA 63.3, QED 0.35
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cccnc1Br
InChIKey: OGPDFJNSFRYNBX-WQRHYEAKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.13, ALogP 3.19, HBA 3, HBD 2, PSA 63.3, QED 0.35
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)C1CCCCC1
InChIKey: CAMVZPHKIXOFJK-GHRIWEEISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.29, ALogP 3.57, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): OCCNc1ncnc2sc3c(c12)CCCC3
InChIKey: ROVQPWBLPZTSHA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.34, ALogP 1.97, HBA 5, HBD 2, PSA 58.04, QED 0.87
Compound (SMILES): NCc1cn(-c2ccncc2)nn1
InChIKey: WOLBYFCROKOTCH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrofluorimetry
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 175.19, ALogP 0.12, HBA 5, HBD 1, PSA 69.62, QED 0.7
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIKey: GFFWLUQHUNXNNR-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 661.07, ALogP 7.27, HBA 6, HBD 1, PSA 72.92, QED 0.18
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIKey: PGSRKJVMAOWDEC-SXOMAYOGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 647.04, ALogP 6.88, HBA 6, HBD 1, PSA 72.92, QED 0.2
Compound (SMILES): CC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIKey: XLGOYEKHMOPYTH-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 674.07, ALogP 6.37, HBA 6, HBD 2, PSA 92.79, QED 0.21
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cn2)c(Cl)c1
InChIKey: GZQYUIFEHOFDNJ-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 728.04, ALogP 7.26, HBA 6, HBD 2, PSA 92.79, QED 0.18
Compound (SMILES): COC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
InChIKey: XYLTVVBRHCPAHD-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 676.04, ALogP 6.55, HBA 7, HBD 2, PSA 102.02, QED 0.21
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c(Cl)cn1
InChIKey: GPRLYCHBUQXMSR-SXOMAYOGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 662.06, ALogP 6.67, HBA 7, HBD 1, PSA 85.81, QED 0.19
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c(Cl)c[n+]1[O-]
InChIKey: QFAZSNXTORHKQD-SXOMAYOGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 678.06, ALogP 5.9, HBA 7, HBD 1, PSA 99.86, QED 0.13
Compound (SMILES): CC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIKey: WKHIDHNNVJPHCG-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 697.61, ALogP 7.07, HBA 6, HBD 2, PSA 96.7, QED 0.15
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIKey: BIWLWXCWEBBLDR-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 684.61, ALogP 7.97, HBA 6, HBD 1, PSA 76.83, QED 0.11
Compound (SMILES): COC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
InChIKey: KHSXQDCDBJMHDO-SXOMAYOGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 699.58, ALogP 7.25, HBA 7, HBD 2, PSA 105.93, QED 0.16
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c(Cl)cn1
InChIKey: JDFZHZWLKIKACK-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 685.6, ALogP 7.36, HBA 7, HBD 1, PSA 89.72, QED 0.12
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c(Cl)c[n+]1[O-]
InChIKey: VRGWNMGTTZRHNU-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 701.6, ALogP 6.6, HBA 7, HBD 1, PSA 103.77, QED 0.07
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c1
InChIKey: NWBHPVPAOTWCAU-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 671.57, ALogP 6.97, HBA 7, HBD 1, PSA 89.72, QED 0.16
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c(Cl)cn1
InChIKey: BKQJJWLNWLFDGH-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 686.59, ALogP 6.76, HBA 8, HBD 1, PSA 102.61, QED 0.12
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c(Cl)c[n+]1[O-]
InChIKey: UWLUSIMCHSRWEH-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 702.59, ALogP 6, HBA 8, HBD 1, PSA 116.66, QED 0.08
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1
InChIKey: IZSGQPAFIIQCJJ-NLDZOOGBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 672.1, ALogP 7.08, HBA 6, HBD 1, PSA 66.93, QED 0.24
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1
InChIKey: IZSGQPAFIIQCJJ-NHKHRBQYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 672.1, ALogP 7.08, HBA 6, HBD 1, PSA 66.93, QED 0.24
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c(Cl)cn1
InChIKey: OVAYUYZHPUCXTA-NLDZOOGBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 687.11, ALogP 6.87, HBA 7, HBD 1, PSA 79.82, QED 0.21
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c(Cl)c[n+]1[O-]
InChIKey: AFFAQTIQURLOEQ-NLDZOOGBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 703.11, ALogP 6.1, HBA 7, HBD 1, PSA 93.87, QED 0.14
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c(Cl)c[n+]1[O-]
InChIKey: AFFAQTIQURLOEQ-NHKHRBQYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 703.11, ALogP 6.1, HBA 7, HBD 1, PSA 93.87, QED 0.14
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCC3=CC(c4c(F)ccc(F)c4Cl)NO3)nc2)C2CC2)c1
InChIKey: LDOOJWYIGGXIHB-VYNVMISPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 689.59, ALogP 5.38, HBA 8, HBD 3, PSA 105.18, QED 0.22
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(N3CC[C@@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1
InChIKey: ZYLYHIRSGOICHC-WCABBKOESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 688.1, ALogP 6.19, HBA 7, HBD 2, PSA 87.16, QED 0.25
Compound (SMILES): Cc1c(C(=O)NCCNCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BAXHFHNXVCEHCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor by calcium mobilization assay
Measurement: Kd = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 830.43, ALogP 9.68, HBA 7, HBD 3, PSA 105.87, QED 0.11
Compound (SMILES): Cc1c(C(=O)NCCCNCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XJGCZUXTCZYDGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor by calcium mobilization assay
Measurement: Kd = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 858.48, ALogP 10.46, HBA 7, HBD 3, PSA 105.87, QED 0.09
Compound (SMILES): Cc1c(C(=O)NCCCCCNCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LHBMIEHDMBMMTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor by calcium mobilization assay
Measurement: Kd = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 914.59, ALogP 12.02, HBA 7, HBD 3, PSA 105.87, QED 0.07
Compound (SMILES): Cc1c(C(=O)NCCCCCCCNCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PLKCOAWMCVGORE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 970.7, ALogP 13.58, HBA 7, HBD 3, PSA 105.87, QED 0.06
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCNCCCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MLXWYXQUJZAWMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor by calcium mobilization assay
Measurement: Kd = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1026.81
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCCCNCCCCCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KPQZBHBZZNSBGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor by calcium mobilization assay
Measurement: Kd = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1082.92
Compound (SMILES): Cc1c(C(=O)NCCCCCN(C)CCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LJYAMNUHLZTFQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat brain CB1 receptor assessed as inhibition of [35S]GTPgammaS binding
Measurement: EC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 928.62, ALogP 12.36, HBA 7, HBD 2, PSA 97.08, QED 0.08
Compound (SMILES): Cc1c(C(=O)NCCCCCCCN(C)CCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MVOOASXFNPWAHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat brain CB1 receptor assessed as inhibition of [35S]GTPgammaS binding
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 984.73, ALogP 13.92, HBA 7, HBD 2, PSA 97.08, QED 0.07
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCN(C)CCCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IUMPBUYJPRNFHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat brain CB1 receptor assessed as inhibition of [35S]GTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1040.84
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCCCN(C)CCCCCCCCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ROHJMIWUMPPHFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat brain CB1 receptor assessed as inhibition of [35S]GTPgammaS binding
Measurement: EC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1096.94
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCNCCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZGCPUQXKERMYNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor by calcium mobilization assay
Measurement: Kd = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 663.18, ALogP 9.55, HBA 5, HBD 3, PSA 84.97, QED 0.09
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCCCNCCCCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WTDHZFXKKYQDIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor by calcium mobilization assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 719.29, ALogP 11.11, HBA 5, HBD 3, PSA 84.97, QED 0.07
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCN(C)CCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YSLYAILXDKYYMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat brain CB1 receptor assessed as inhibition of [35S]GTPgammaS binding
Measurement: EC50 = 3404 nM (pChEMBL 5.46999979019165)
Descriptors: MW 677.2, ALogP 9.89, HBA 5, HBD 2, PSA 76.18, QED 0.1
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCCCCN(C)CCCCCCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JTLZKYIJFISRSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat brain CB1 receptor assessed as inhibition of [35S]GTPgammaS binding
Measurement: EC50 = 8768 nM (pChEMBL 5.059999942779541)
Descriptors: MW 733.31, ALogP 11.45, HBA 5, HBD 2, PSA 76.18, QED 0.08
Compound (SMILES): O=C(Nc1ccccc1)c1cnc2ccccc2n1
InChIKey: FJPRNHHLSWRUQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of 2-methyl-5-HT-induced contraction
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 249.27, ALogP 2.88, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): Cc1[nH]c(-c2ccncc2)cc1C(N)=O
InChIKey: CHWPWHYRDCOVRG-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 201.23, ALogP 1.48, HBA 2, HBD 2, PSA 71.77, QED 0.77
Compound (SMILES): CCc1[nH]c(-c2ccncc2)cc1C(N)=O
InChIKey: CCZGAJYAOUHXRP-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 215.26, ALogP 1.74, HBA 2, HBD 2, PSA 71.77, QED 0.82
Compound (SMILES): CC(C)c1[nH]c(-c2ccncc2)cc1C(N)=O
InChIKey: PSBSQCWVPKXBMK-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 229.28, ALogP 2.3, HBA 2, HBD 2, PSA 71.77, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)c1ccc2[nH]c3ccc(C#Cc4ccc5[nH]c6ccc(C(=O)OC(C)(C)C)cc6c5c4)cc3c2c1
InChIKey: MFHJVQXEYIWUCI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 556.66, ALogP 8.27, HBA 4, HBD 2, PSA 84.18, QED 0.17
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: LTYUPBZLKIUGQX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 366.16, ALogP 3.5, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): CN(C)c1ccc(-c2cnc(-c3cccc(S(=O)(=O)NCCCC/N=C4\SC[C@@H]5[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N45)c3)o2)cc1
InChIKey: SQCPKJQWGAFCDH-XOCLXKOLSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase after 10 to 30 mins
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 617.75, ALogP 1.32, HBA 11, HBD 5, PSA 171.96, QED 0.21
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCS(=O)(=O)NCCCC/N=C3\SC[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N34)cccc12
InChIKey: BLUVSQKLDZJHPX-NWMQCFCVSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase after 10 to 30 mins
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 673.88, ALogP 0.24, HBA 11, HBD 6, PSA 192.1, QED 0.14
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: DQTFBLOOODCMCC-KTMFPKCZSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 566.71, ALogP 3.92, HBA 6, HBD 2, PSA 88.23, QED 0.4
Compound (SMILES): NC(=S)NN=C(c1ccccc1)c1ccccc1
InChIKey: VIDYVRMUWBNYCT-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.35, ALogP 2.27, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): NC(=S)N/N=C(\Cc1ccccc1)c1ccccc1
InChIKey: WHRFFXUXTGIZOH-SAPNQHFASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 269.37, ALogP 2.47, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)NN=C1c2ccccc2-c2ccccc21
InChIKey: IFLBOZZHJPAFBK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.33, ALogP 2.25, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: TWVNSMOKOGLVNT-DNRKLUKYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human ADK using [3H]-adenosine by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP -0.65, HBA 7, HBD 3, PSA 100.63, QED 0.67
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2nccs2)cn1
InChIKey: VEOPIESDYGBGFT-FZWTZXBCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of high affinity TRAP form human platelet PAR1
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 481.62, ALogP 4.95, HBA 7, HBD 1, PSA 90.41, QED 0.61
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccc(C#C[Si](C)(C)C)cc12
InChIKey: CFMPKKXOXYNZHF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 336.47
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIKey: SAWKEKRFHJVBDD-XMSQKQJNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 531.99, ALogP 4.16, HBA 5, HBD 3, PSA 115.81, QED 0.46
Compound (SMILES): O=C(CN(CC1CC1)C(=O)Nc1ccc(Cl)cc1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: ZYFBGHVEONCXAB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.92, ALogP 4.51, HBA 4, HBD 2, PSA 83.44, QED 0.53
Compound (SMILES): N=C(N)c1ccccc1N[C@@H](C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccccc1
InChIKey: WSARIJDNTHQTSQ-RUZDIDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 499.6, ALogP 4.08, HBA 5, HBD 5, PSA 151.16, QED 0.18
Compound (SMILES): NC(=O)Cc1cccc(-n2nc(-c3ccccc3F)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1
InChIKey: COUYOVKEAITHBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to unphosphorylated p38alpha by fluoroprobe binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.35, ALogP 5.66, HBA 4, HBD 3, PSA 102.04, QED 0.32
Compound (SMILES): NC(=O)Cc1cccc(-n2nc(-c3cccs3)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1
InChIKey: LUZMARQWKNWLOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to unphosphorylated p38alpha by fluoroprobe binding assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 486.38, ALogP 5.58, HBA 5, HBD 3, PSA 102.04, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCOCC1
InChIKey: UDAQMKVSZXLZGC-LOSJGSFVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.55, ALogP 2.85, HBA 6, HBD 3, PSA 88.41, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCOC3)c2)CCOCC1
InChIKey: KBLUIKVYUUMQFP-PBTPRMJDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 488.58, ALogP 3.17, HBA 5, HBD 3, PSA 79.82, QED 0.51
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccccc3Cl)c(CN)c(C)nc2n1
InChIKey: NKSCHCKPZIJXAA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 15 mins by para-nitroaniline release assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.86, ALogP 4.49, HBA 5, HBD 1, PSA 65.44, QED 0.57
Compound (SMILES): CC1CC(O)(C#Cc2cccc3ccccc23)C(C)CN1C
InChIKey: UATGXLFLKRXZBK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Antagonist activity against mouse histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 293.41, ALogP 3.28, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): C[C@@H]1C[C@@](O)(C#Cc2cccc3ccccc23)[C@@H](C)CN1C
InChIKey: UATGXLFLKRXZBK-YRNRMSPPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Antagonist activity against mouse histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 293.41, ALogP 3.28, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): COc1ccc(NCc2c(O)ccc3ccccc23)cc1
InChIKey: IBZVGAKJSAZIAB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.34, ALogP 4.17, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): N#Cc1nc(CCCNCC(F)(F)F)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: ZJFWVNHALIHVNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.32, ALogP 4.12, HBA 4, HBD 1, PSA 61.6, QED 0.6
Compound (SMILES): CN1CCN(CCCc2cc(-c3cccc(C(F)(F)F)c3)nc(C#N)n2)CC1
InChIKey: YOCXNQGSQYLPLF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 389.43, ALogP 3.21, HBA 5, HBD 0, PSA 56.05, QED 0.79
Compound (SMILES): O=C(c1cccc2c(CN3CCCCC3)c[nH]c12)N1CCN(C2CCC2)CC1
InChIKey: OSMKWVYIBMRGBU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by fluid scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 380.54, ALogP 3.46, HBA 3, HBD 1, PSA 42.58, QED 0.88
Compound (SMILES): O=C(c1cccc2c(CN3CCOCC3)c[nH]c12)N1CCN(C2CCC2)CC1
InChIKey: NWDYTIVAWJIYBJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by fluid scintillation counting
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 382.51, ALogP 2.31, HBA 4, HBD 1, PSA 51.81, QED 0.88
Compound (SMILES): [K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2)cc1
InChIKey: QGMZLAZTMIXSEI-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 by spectrophotometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 407.93, ALogP 5.51, HBA 5, HBD 1, PSA 39.94, QED 0.43
Compound (SMILES): O=C(c1c(N2CCCCC2)n(-c2ccccc2)c2ccccc12)N1CCNCC1
InChIKey: OHUFIHGWJMMVRJ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 388.52, ALogP 3.67, HBA 4, HBD 1, PSA 40.51, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1
InChIKey: HHFLMLDKLIAVTB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 459.52, ALogP 4.92, HBA 5, HBD 1, PSA 55.73, QED 0.46
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(O)ccc2n1-c1ccccc1
InChIKey: BRPMIYCKYBPRMN-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.49, ALogP 4.62, HBA 5, HBD 2, PSA 66.73, QED 0.48
Compound (SMILES): CN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12
InChIKey: QLFGDTPACJHLRY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 486.58, ALogP 3.54, HBA 9, HBD 2, PSA 94.67, QED 0.42
Compound (SMILES): OCc1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIKey: CJTMOSFXPIKVIP-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 332.37, ALogP 3.33, HBA 6, HBD 4, PSA 98.75, QED 0.45
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)c1
InChIKey: YNFJTHRUFFSVBU-BOPFTXTBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.83, ALogP 4.27, HBA 5, HBD 2, PSA 116.92, QED 0.45
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)NCc1ccccc1
InChIKey: GFOMPRYCYFJXKW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 578.72, ALogP 3.31, HBA 12, HBD 2, PSA 117.63, QED 0.28
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC[C@H]1CNS(=O)(=O)C(F)(F)F
InChIKey: KXVJNLDVYFFXNH-WBVHZDCISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 597.63, ALogP 3.1, HBA 7, HBD 1, PSA 122.62, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)c2cnc3ccccc3n2)cc1
InChIKey: UUFCEPQEIQOEAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of 2-methyl-5-HT-induced contraction
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 2.89, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cnc3ccccc3n2)c1
InChIKey: FCUYZTOTHIEMEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of 2-methyl-5-HT-induced contraction
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 291.31, ALogP 3.08, HBA 4, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1cnc2ccccc2n1
InChIKey: ATCOYKUZUJFBQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of 2-methyl-5-HT-induced contraction
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 294.27, ALogP 2.79, HBA 5, HBD 1, PSA 98.02, QED 0.59
Compound (SMILES): CON[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.Cl
InChIKey: TXODRZOEVMJUHR-ZWZLWWNJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-3H]-cortisol to cortisone by scintillation counting
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 499.74, ALogP 6.57, HBA 4, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCOCC34CCC4)ns2)n1
InChIKey: UEEGLCWSBGVADM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 436.55, ALogP 3.38, HBA 9, HBD 2, PSA 96.26, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3C[C@@H](C)O[C@@H](C)C3)ns2)n1
InChIKey: KYFUKJOUOAFRBD-OKILXGFUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 424.53, ALogP 3.24, HBA 9, HBD 2, PSA 96.26, QED 0.51