lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: OMQSGXGRANQGLE-JTQLQIEISA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 269.35, ALogP 1.57, HBA 4, HBD 2, PSA 91.22, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: UFXQLUZNMRVTPU-AWEZNQCLSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 303.36, ALogP 1.97, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CN1CCN(C(=O)c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LANZJFBEZJGLEJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.51, ALogP 1.15, HBA 5, HBD 2, PSA 105.54, QED 0.71
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: VABVKAUGZQTKFS-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.56, ALogP 0.7, HBA 6, HBD 2, PSA 122.61, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCC#N
InChIKey: LBPWPYULLFYAQF-ZDUSSCGKSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 321.35, ALogP 1.9, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NCC#N
InChIKey: REIQHJPPQFMTBZ-ZDUSSCGKSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.35, ALogP 1.9, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1F)C(=O)NCC#N
InChIKey: WNGKZFARHLWXIK-ZDUSSCGKSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 321.35, ALogP 1.9, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): C#Cc1ccc(C(=O)NC2(C(=O)NCC#N)CCCCC2)cc1
InChIKey: DLZXZRLZCSRTAS-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 309.37, ALogP 1.74, HBA 3, HBD 2, PSA 81.99, QED 0.66
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccccc3)cc2)CCCCC1
InChIKey: ICDXQOKDWPJTHD-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 361.45, ALogP 3.43, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DWFFMEGYLGKXHE-QFIPXVFZSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.45, ALogP 3.33, HBA 3, HBD 2, PSA 81.99, QED 0.61
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCCC(N)=O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WXHLHRAJGHHAEN-WCYMFGLZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.44, ALogP 1.02, HBA 8, HBD 4, PSA 135.52, QED 0.49
Compound (SMILES): C[C@H]1O[C@@H](n2cc(I)c3c(NCC(=O)NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NROUKMAFIOISMR-UFEGPYSHSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 473.27, ALogP 0.37, HBA 8, HBD 4, PSA 121.53, QED 0.46
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)Nc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NRXSOZMUMJSFIW-ALPMVPHJSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 493.95, ALogP 3.44, HBA 8, HBD 4, PSA 121.53, QED 0.32
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: XDHJBIYJRNFDKS-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.05, HBA 7, HBD 0, PSA 106.11, QED 0.43
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)NCc2ccccc2)C1
InChIKey: LAZPRLXGVMZIOA-CTNGQTDRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA uptake through DAT in rat synaptosomes
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.99, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COCCOC1=CC(=O)C(Nc2ncnc3cc(OCCOC)c(OC)cc23)=CC1=O
InChIKey: NJCUNQUSESGZLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 236.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 429.43, ALogP 1.66, HBA 10, HBD 1, PSA 118.1, QED 0.42
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCc1nc(O)c(CNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: BOYVBTQTUISOKQ-XQIDWOBFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-II from delta opioid receptor in rat brain synaptosomal membranes
Measurement: Ki = 0.163 nM (pChEMBL 9.789999961853027)
Descriptors: MW 869.04, ALogP 3.41, HBA 11, HBD 7, PSA 237.33, QED 0.1
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NC(=O)C(=O)NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KQJFBKOKTMOPHZ-KPRYIOKDSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 437.46, ALogP 0.95, HBA 8, HBD 4, PSA 138.6, QED 0.45
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: UZMKYAVKUAVQJX-VDZSZVPASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at human CCR1 in CHO-K1 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.95, ALogP 4.57, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): N#C/C(=C\c1cccc(Cl)c1)C(=O)NCCNC(=O)/C(C#N)=C/c1cccc(Cl)c1
InChIKey: BRSJVLARFQHMIS-BEQMOXJMSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.3, ALogP 3.74, HBA 4, HBD 2, PSA 105.78, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5c(c4)CCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WVYRVUOIHZEQJK-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibitory activity towards human SGLT1 expressed in CHO-K1 cells
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 441.48, ALogP 1.07, HBA 7, HBD 5, PSA 124.4, QED 0.39
Compound (SMILES): Cn1cc(CCc2ccc3c(c2)CCO3)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21
InChIKey: WCDHDALKRYVAPN-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibitory activity towards human SGLT1 expressed in CHO-K1 cells
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.51, ALogP 1.08, HBA 8, HBD 4, PSA 113.54, QED 0.44
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: HNUXVDBAJYLTKP-ZETCQYMHSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 227.26, ALogP 0.54, HBA 4, HBD 2, PSA 91.22, QED 0.69
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCCOC(=O)c2ccccc2)C1
InChIKey: GBRACIWJCUBBNF-FPOVZHCZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA uptake through DAT in rat synaptosomes
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 403.98, ALogP 4.97, HBA 4, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): COC(=O)CSC[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: IZICDKSTJHYQIZ-HIFRSBDPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA uptake through DAT in rat synaptosomes
Measurement: Ki = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 327.88, ALogP 3.28, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CNC(=O)CSC[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: LLLFWZQWZWPGBA-HIFRSBDPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA uptake through DAT in rat synaptosomes
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 326.89, ALogP 2.85, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccc(Br)c1)C(=O)NCC#N
InChIKey: YAOVCTOYZLWTGL-ZDUSSCGKSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 382.26, ALogP 2.52, HBA 4, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC=O
InChIKey: WFIHUJGSDBPSIV-ZDUSSCGKSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 306.36, ALogP 1.44, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1Br)C(=O)NCC#N
InChIKey: VYIYEUDSECIPLS-ZDUSSCGKSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 382.26, ALogP 2.52, HBA 4, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#N
InChIKey: SDZKELBCDXVVFO-HNNXBMFYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 342.4, ALogP 2.24, HBA 4, HBD 3, PSA 107.01, QED 0.72
Compound (SMILES): CC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: PFTNGMXDAPTVQN-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 320.39, ALogP 1.83, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): C#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: GHEXEERTZYTTDD-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.37, ALogP 1.87, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-WPWMEQJKSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: Inhibitory activity against recombinant yeast Sir2
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): COCCN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: AVWYVNDORFCKIL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 510.66, ALogP 2.65, HBA 8, HBD 2, PSA 110.59, QED 0.5
Compound (SMILES): Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(CCc3ccc4c(c3)CCO4)nn(C)c2c1
InChIKey: ZAAWWLJUPUYCBB-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity towards human SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 470.52, ALogP 0.78, HBA 9, HBD 4, PSA 126.43, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)NCCCCCC(=O)O)cc2S(=O)(=O)[O-])cc1
InChIKey: WEWWAPHTMPOHFT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from EGFP(delta-17)human M1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 657.85, ALogP 4.78, HBA 7, HBD 2, PSA 146.92, QED 0.15
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)NCCCCCC(=O)NCCOCCOCCN3CCN(CC(=O)N4c5ccccc5C(=O)Nc5cccnc54)CC3)cc2S(=O)(=O)[O-])cc1
InChIKey: JYHNZNLUGZBBDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from EGFP(delta-17)human M1 receptor expressed in HEK cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1108.4
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCC(N5CCOCC5)CC4)n3)cc2)CCCCC1
InChIKey: NNYYRAYHKLIOCA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 536.7, ALogP 3.18, HBA 8, HBD 2, PSA 110.59, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)NCC#N)c1ccccc1
InChIKey: WPVXVVULHKNUFP-LBPRGKRZSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 289.33, ALogP 1.89, HBA 4, HBD 2, PSA 91.22, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
InChIKey: OYGWLRRBJCSNDB-ZDUSSCGKSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 303.36, ALogP 1.76, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccco1)C(=O)NCC#N
InChIKey: KOHGUGSNPBPKFR-NSHDSACASA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 293.32, ALogP 1.36, HBA 5, HBD 2, PSA 104.36, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)NCC#N
InChIKey: YVHNCUDZYGRDIA-NSHDSACASA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 309.39, ALogP 1.82, HBA 5, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)NCC#N
InChIKey: NUTWPMXNWZRDOX-AWEZNQCLSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 359.45, ALogP 2.98, HBA 5, HBD 2, PSA 91.22, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NCC#N
InChIKey: IUQLLQAVULHKJG-KRWDZBQOSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.42, ALogP 2.92, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCCOc3ccc4ccccc4c3)ccc12
InChIKey: SRDTZPIPIKOMJE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 417.46, ALogP 4.24, HBA 6, HBD 0, PSA 61.14, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC#N
InChIKey: ILOWUFANBJIDAV-KRWDZBQOSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 353.42, ALogP 2.92, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCC#N
InChIKey: UXZGGUFCNYTORD-IBGZPJMESA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 379.46, ALogP 3.43, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCCS(=O)(=O)c3ccccc3)ccc12
InChIKey: KPVQRTRRDJIZDZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 415.47, ALogP 2.48, HBA 7, HBD 0, PSA 86.05, QED 0.61
Compound (SMILES): CCNc1cccc(OC2=CC(=O)C(Nc3ncnc4cc(OCCOC)c(OC)cc34)=CC2=O)c1
InChIKey: JBOAWYKUNQTYRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 490.52, ALogP 3.51, HBA 10, HBD 2, PSA 120.9, QED 0.31
Compound (SMILES): C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: CGOKANXAZNFJJW-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 304.39, ALogP 2.42, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)NCC#N
InChIKey: ZBNPMOCJFPOVIC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 304.35, ALogP 2.16, HBA 4, HBD 2, PSA 94.46, QED 0.66
Compound (SMILES): CCOC1=CC(=O)C(Nc2ncnc3cc(OCCOC)c(OC)cc23)=CC1=O
InChIKey: CGVKSBWVLPRDJH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.4, ALogP 2.03, HBA 9, HBD 1, PSA 108.87, QED 0.5
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C
InChIKey: JUCTWFYEFFMRTC-CWMMHYCISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 580.15, ALogP 1.94, HBA 6, HBD 5, PSA 145.5, QED 0.13
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)c2ccccc2)cc1
InChIKey: SWSSHGSRPZMMDM-CYYJNZCTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 478.53, ALogP 4.78, HBA 6, HBD 2, PSA 124.42, QED 0.35
Compound (SMILES): CN1CCN(N(C)c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: MMUIAKYOGHHOQR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 495.65, ALogP 2.48, HBA 8, HBD 2, PSA 104.6, QED 0.57
Compound (SMILES): Clc1cccc(-c2cnc3ccc(NC4CCOCC4)nn23)c1
InChIKey: OEIWNDGDGDPXIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Kinase-Glo Assay: These assays are set up in duplicate 50 ul volumes in white, flat bottom 96 well plates. Inhibitors are added to the solution of 1× kinase buffer, 10 uM ATP, 100 uM Pim-1-specific substrate, 50 ng of active Pim-1 enzyme, and water in serial dilutions ranging from micromolar to nanomolar concentrations. This solution is incubated at 30 degrees Celsius at 360 rpm for two hours. Following the incubation, 50 ul of Kinase-Glo reagent is added to each well, including all positive and negative control wells, and incubated at room temperature for 15 minutes. The plate is then read by the Luminoskan Ascent instrument and the results displayed with the Ascent Software version 2.6.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 328.8, ALogP 3.64, HBA 5, HBD 1, PSA 51.45, QED 0.8
Compound (SMILES): CC(C)N(C)C1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: KAHVCOQMJMDMDN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 522.72, ALogP 4.19, HBA 7, HBD 2, PSA 101.36, QED 0.5
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: RGKPGQYSJPTIFN-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.58, ALogP 3.66, HBA 6, HBD 0, PSA 93.22, QED 0.43
Compound (SMILES): CC(=O)c1cccc(-c2cnc3ccc(NCC4CC4)nn23)c1
InChIKey: IVUBNTNWKIPCPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibitory activity against PIM1
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 306.37, ALogP 3.42, HBA 5, HBD 1, PSA 59.29, QED 0.73
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: NZXXENIHXAGUDV-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 317.39, ALogP 2.36, HBA 4, HBD 2, PSA 91.22, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: INDFSDFXZLRPHJ-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 323.35, ALogP 2.29, HBA 4, HBD 2, PSA 91.22, QED 0.8
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(C5CCOCC5)CC4)n3)cc2)CCCCC1
InChIKey: IZKGHSCQVMNFGT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 536.7, ALogP 3.18, HBA 8, HBD 2, PSA 110.59, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)NCC#N
InChIKey: HFIXINSRDQMCHS-QMMMGPOBSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.31, ALogP 2.46, HBA 4, HBD 2, PSA 91.22, QED 0.35
Compound (SMILES): Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(CCc3ccc4occc4c3)n[nH]c2c1
InChIKey: RSMGWKFSAMCVKP-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity towards human SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 454.48, ALogP 1.58, HBA 8, HBD 5, PSA 141.2, QED 0.3
Compound (SMILES): Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(CCc3ccc4c(c3)CCO4)n[nH]c2c1
InChIKey: HIEZZNIBPMPDFY-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity towards human SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 456.5, ALogP 0.77, HBA 8, HBD 5, PSA 137.29, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)NCC#N
InChIKey: DFNBKHLKNBACHM-ZDUSSCGKSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 309.41, ALogP 2.49, HBA 4, HBD 2, PSA 91.22, QED 0.76
Compound (SMILES): COC1=CC(=O)C(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)=CC1=O
InChIKey: XMTZJEZOKDYHFG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 239.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.48, ALogP 2.34, HBA 9, HBD 1, PSA 102.88, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NCC#N
InChIKey: LWYIOXZZSCDKMR-ZDUSSCGKSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 382.26, ALogP 2.52, HBA 4, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): CCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(CCc3ccc4c(c3)CCO4)n[nH]c2c1
InChIKey: XQEQWEPHEHSCTK-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity towards human SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 470.52, ALogP 1.02, HBA 8, HBD 5, PSA 137.29, QED 0.35
Compound (SMILES): CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC(F)(F)F)CCCCC4)cc3)cs2)CC1
InChIKey: OPPAJAHIIRKXDZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibitory activity against mouse cathepsin S
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 509.6, ALogP 3.67, HBA 6, HBD 2, PSA 77.57, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: PDUKBZKBRGAZFC-VIFPVBQESA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 287.38, ALogP 1.27, HBA 5, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: KXUSXCUMFSXFIW-JTQLQIEISA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.34, ALogP 1.71, HBA 4, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC#N
InChIKey: YXVFWKGVALYAGR-VIFPVBQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 253.3, ALogP 1.03, HBA 4, HBD 1, PSA 82.43, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3cccc[n+]3[O-])ccc12
InChIKey: MCSACTQMQMRTIG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 354.36, ALogP 1.84, HBA 6, HBD 0, PSA 78.85, QED 0.53
Compound (SMILES): N#CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIKey: KYSYABZOHYNMCH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 315.37, ALogP 2.26, HBA 4, HBD 2, PSA 91.22, QED 0.82
Compound (SMILES): N#CCNC(=O)C1(NC(=O)CCc2ccccc2)CCCCC1
InChIKey: HYUNIFOAKFJSFI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 313.4, ALogP 2.08, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2cccc(Br)c2)CCCCC1
InChIKey: CYZWWELYRDUUFA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.24, ALogP 2.52, HBA 3, HBD 2, PSA 81.99, QED 0.81
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2cccc(-c3ccccc3)c2)CCCCC1
InChIKey: DBZCTQQEPKPNTO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 361.45, ALogP 3.43, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)CCCCC1CCSS1)C(C)C
InChIKey: SRTBEGSDMGBIOQ-AVJWOPLCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 599.22, ALogP 3.04, HBA 7, HBD 4, PSA 133.47, QED 0.13
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc2C1=O
InChIKey: WWKKPLWKYQGHBF-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 372.4, ALogP 1.66, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: OOHYJGNSESWEFT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 422.85, ALogP 1.72, HBA 6, HBD 5, PSA 158.4, QED 0.42
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)ccc21
InChIKey: FATMLWUGEBQNST-ZDUSSCGKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.43, ALogP 1.69, HBA 5, HBD 0, PSA 83.99, QED 0.73
Compound (SMILES): CC(=O)Oc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: BSDZXTVQJICEPK-NRFANRHFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.59, ALogP 3.57, HBA 7, HBD 0, PSA 110.29, QED 0.25
Compound (SMILES): O=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: KYJSQQPQAAKFQY-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity to human caspase 3
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.55, ALogP 3.35, HBA 6, HBD 1, PSA 104.22, QED 0.51
Compound (SMILES): CCNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: HDZSWMARJAJYGU-CNZTYRRKSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.46, ALogP 1.29, HBA 8, HBD 4, PSA 121.53, QED 0.48
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ICOXDTNKZOZKAQ-XHLLGHLISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 423.47, ALogP 1.43, HBA 8, HBD 4, PSA 121.53, QED 0.47
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3-c3ccccc3)cccc12
InChIKey: VKLCRMQPVMPSKE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 383.45, ALogP 4.96, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: IEGXKLYPPWABDL-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.62, ALogP 3.98, HBA 6, HBD 0, PSA 83.99, QED 0.34
Compound (SMILES): CC(C)NC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: KAQKMKUWNWZXFU-ZYFHONAXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 425.49, ALogP 1.67, HBA 8, HBD 4, PSA 121.53, QED 0.47
Compound (SMILES): CCOC(=O)c1cccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: SDUUATZVIUROBN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 379.41, ALogP 3.47, HBA 6, HBD 0, PSA 68.98, QED 0.65
Compound (SMILES): Nc1ccc(S(=O)(=O)n2ccc3ccccc32)cc1
InChIKey: FLNRELDLHZADER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 272.33, ALogP 2.46, HBA 4, HBD 1, PSA 65.09, QED 0.73
Compound (SMILES): c1cc(N2CCNCC2)c2cc[nH]c2c1
InChIKey: YZKSXUIOKWQABW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to beta1 adrenergic receptor (unknown origin)
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 201.27, ALogP 1.58, HBA 2, HBD 2, PSA 31.06, QED 0.73
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: QCKJEQIYOITZDI-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.52, ALogP 3.4, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3ccc[n+]([O-])c3)ccc12
InChIKey: FFXMYAPKACAFMN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 1.84, HBA 6, HBD 0, PSA 78.85, QED 0.53
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCC1CCCS1)C(C)C
InChIKey: DGGNOJFZJBTROP-BXBRYHBFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 510.1, ALogP 3.28, HBA 5, HBD 3, PSA 104.37, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: UCWFALWQWRFWCH-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 303.36, ALogP 2.11, HBA 4, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): CC(NC(=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1
InChIKey: USDKSBHPFQRCGR-WPWMEQJKSA-N
Target: NAD-dependent histone deacetylase SIR2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P06700
Assay: Inhibitory activity against recombinant yeast Sir2
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(OC(F)(F)F)cc3)cccc12
InChIKey: JCAFZWAYGDTXSQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.35, ALogP 4.2, HBA 5, HBD 0, PSA 51.91, QED 0.67
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc4ccccc4c3)cccc12
InChIKey: OYLGZUQUTITVHN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 357.41, ALogP 4.45, HBA 4, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc4ncccc4c3)cccc12
InChIKey: OAMOZWBXYNTFKA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.4, ALogP 3.84, HBA 5, HBD 0, PSA 55.57, QED 0.54
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2csc(-c3ccncc3)n2)CCCCC1
InChIKey: OPHPJJNODSFTJR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.45, ALogP 2.28, HBA 6, HBD 2, PSA 107.77, QED 0.79
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N)cc2)CCCCC1
InChIKey: GCABKUPEEBXDGG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 300.36, ALogP 1.34, HBA 4, HBD 3, PSA 108.01, QED 0.58
Compound (SMILES): Nc1ccc(S(=O)(=O)n2ccc3c(N4CCNCC4)cccc32)cc1
InChIKey: NKFYXDRKCCFGCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 356.45, ALogP 1.87, HBA 6, HBD 2, PSA 80.36, QED 0.7
Compound (SMILES): Nc1ccc(S(=O)(=O)n2ccc3c([N+](=O)[O-])cc([N+](=O)[O-])cc32)cc1
InChIKey: NMGNRDGVTLTPFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 362.32, ALogP 2.28, HBA 8, HBD 1, PSA 151.37, QED 0.42
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccco3)cccc12
InChIKey: KEXLPFOPRBRYIA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.31, ALogP 2.89, HBA 5, HBD 0, PSA 55.82, QED 0.73
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCCc1ccccc1)C(C)C
InChIKey: NHZYEDHBLQTBCA-ZCYQVOJMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 514.07, ALogP 3.63, HBA 4, HBD 3, PSA 104.37, QED 0.26
Compound (SMILES): CC(C)(C)c1ccccc1-c1cccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: FRKBAXLBUGPEEX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 363.46, ALogP 4.59, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): CC(=O)Nc1ccccc1-c1cccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: SUHWACOQZSYFJY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.4, ALogP 3.26, HBA 5, HBD 1, PSA 71.78, QED 0.77
Compound (SMILES): COC1=CC(=O)C(Nc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)=CC1=O
InChIKey: DLEAZHSZUBHYLW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 271.8 nM (pChEMBL 6.570000171661377)
Descriptors: MW 438.48, ALogP 2.48, HBA 9, HBD 1, PSA 102.88, QED 0.47
Compound (SMILES): CCCCc1ccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)C(=O)NCC)C(C)C)cc1
InChIKey: IIGNEUVSIFFYBK-ZEQRLZLVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 514.07, ALogP 3.87, HBA 4, HBD 3, PSA 104.37, QED 0.35
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)C(=O)NCC)C(C)C
InChIKey: XZYFGNIRBJQTIG-AHWVRZQESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.16, ALogP 5.13, HBA 4, HBD 3, PSA 104.37, QED 0.17
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1cccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: DWNHUGLKAHGMLC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 466.49, ALogP 4.09, HBA 6, HBD 0, PSA 80.06, QED 0.42
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)CCCCNC(=O)CCCCC1CCSS1)C(C)C
InChIKey: GTAWLOVSMVMICB-IZOQLWLXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 641.3, ALogP 4.21, HBA 7, HBD 4, PSA 133.47, QED 0.1
Compound (SMILES): CCN1/C(=C/C=C/c2ccc3cc(NC(=O)CCCCC(=O)NCCOCCOCCN4CCN(CC(=O)N5c6ccccc6C(=O)Nc6cccnc65)CC4)ccc3[n+]2CC)C=Cc2ccccc21.[I-]
InChIKey: VPMJQMYWLJISLS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from EGFP(delta-17)human M1 receptor expressed in HEK cells
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 947.17, ALogP 7.19, HBA 10, HBD 3, PSA 152.56, QED 0.05
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)nc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: MSJFYYXGZZIVOJ-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.37
Compound (SMILES): O=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: YDTJDBMJRVDMKU-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: BOYXDPQRSRPWEE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.4, ALogP 3.26, HBA 5, HBD 1, PSA 71.78, QED 0.77
Compound (SMILES): O=C1C(=O)N(Cc2cccc(F)n2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: FNURIBXCMKMVRL-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.37
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2F)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: GCQVILHNVZSRTL-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.52, ALogP 3.4, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): CC(C)CNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: OXBUJGKJRVXTEC-DVHMWJAFSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.52, ALogP 1.92, HBA 8, HBD 4, PSA 121.53, QED 0.44
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)NCC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RUFQNSVJZGBIQU-HYYMDVBZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 437.5, ALogP 1.68, HBA 8, HBD 4, PSA 121.53, QED 0.44
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): CCCNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: GUYGLLFEEVNTHC-ZYFHONAXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 425.49, ALogP 1.68, HBA 8, HBD 4, PSA 121.53, QED 0.45