lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: IFZWBMQGMKRQEH-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 495.53, ALogP 3.18, HBA 6, HBD 0, PSA 96.88, QED 0.47
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccc(Br)cc1
InChIKey: LKSACQKQUJUBBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic isozyme CA I
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 286.1, ALogP 1.79, HBA 2, HBD 1, PSA 60.16, QED 0.9
Compound (SMILES): Cc1cc(=O)oc2cc(CS(N)(=O)=O)ccc12
InChIKey: PZDPLSMUAUPDIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic isozyme CA I
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 253.28, ALogP 0.89, HBA 4, HBD 1, PSA 90.37, QED 0.8
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)Nc2cccc3ccccc23)C1
InChIKey: LARCKFZPEUKPOS-IRLDBZIGSA-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 439.02, ALogP 5.9, HBA 3, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1cccc(Cl)c1
InChIKey: UTHFWPXVKNBLGT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human ADRA1A expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 457.95, ALogP 4.98, HBA 6, HBD 1, PSA 58.18, QED 0.37
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCNC(=O)/C(C#N)=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O
InChIKey: GHHPOUGOEFAMFV-IAGONARPSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494.46, ALogP 1.27, HBA 10, HBD 6, PSA 205.16, QED 0.13
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccncc3)cc2C1=O
InChIKey: QKPDRLZDNXVLDS-LBPRGKRZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase 1 using Ac-YVAD-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.42, ALogP 1.45, HBA 6, HBD 1, PSA 105.67, QED 0.78
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: PCWDXECMTMSSCD-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 477.54, ALogP 3.04, HBA 6, HBD 0, PSA 96.88, QED 0.49
Compound (SMILES): Cc1cc(=O)oc2cc(C(F)(F)S(N)(=O)=O)ccc12
InChIKey: BRYCUJLUILOXAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic isozyme CA I
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 289.26, ALogP 1.44, HBA 4, HBD 1, PSA 90.37, QED 0.85
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCCO)C1
InChIKey: LDBRVIYKYLJDPX-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 299.87, ALogP 3.1, HBA 3, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC(=O)OCCSC[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: NGCOVFQZQYNLNZ-WBVHZDCISA-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 341.9, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCCOC(=O)c2ccccc2)C1
InChIKey: GBRACIWJCUBBNF-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 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 403.98, ALogP 4.97, HBA 4, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCc1nc(O)c(CCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: OOTASVYBVWGNJP-KJLUANBESA-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 = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 897.09, ALogP 3.5, HBA 11, HBD 7, PSA 237.33, QED 0.09
Compound (SMILES): N#C/C(=C\c1ccccc1Cl)C(=O)NCCNC(=O)/C(C#N)=C/c1ccccc1Cl
InChIKey: WEKVLUNWXNNPTB-JYFOCSDGSA-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): COc1cc(/C=C(\C#N)C(=O)NCCCNC(=O)/C(C#N)=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O
InChIKey: QXXKYNSVEFAGIU-KGMKFKQSSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 508.49, ALogP 1.66, HBA 10, HBD 6, PSA 205.16, QED 0.12
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: MDORNLMADCVHFZ-CZPJPAAGSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.95, ALogP 4.57, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C
InChIKey: MDORNLMADCVHFZ-QZKWLWDQSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 443.95, ALogP 4.57, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@H]2C[C@@H]1CN2Cc1ccc(F)cc1
InChIKey: AZIFSAXAWNUTJQ-ILWFSMKMSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 427.91, ALogP 3.94, HBA 3, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): CCN(CC)CCNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: RLIDOVJYWVUCOJ-ZLQCLFNZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.59, ALogP 1.61, HBA 9, HBD 4, PSA 124.77, QED 0.34
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NC/C(S)=N\C4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OXXAVGJMFFWKDE-XHLLGHLISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 439.54, ALogP 2.64, HBA 8, HBD 4, PSA 104.79, QED 0.27
Compound (SMILES): N#C/C(=C\c1ccccc1Cl)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccccc1Cl
InChIKey: MXOYAJBTEOPWLQ-KLCVKJMQSA-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 453.33, ALogP 4.13, HBA 4, HBD 2, PSA 105.78, QED 0.36
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(Cl)cc1
InChIKey: HSMHSNBREZSSHK-KLCVKJMQSA-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 453.33, ALogP 4.13, HBA 4, HBD 2, PSA 105.78, QED 0.36
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: VRHDKJQVCPDYJB-WEVVVXLNSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 415.9, ALogP 3.8, HBA 3, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): COc1cc2c(cc1Cl)NC(=O)NC2CC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: OUKHLBLXSGFDPK-QMRFKDRMSA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.94, ALogP 3.79, HBA 4, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2
InChIKey: MTOLJUPHQKMSMQ-VZUCSPMQSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.93, ALogP 4.33, HBA 3, HBD 1, PSA 52.65, QED 0.7
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)C(=O)N21
InChIKey: SBBQHQRJDQHKDM-OHBKMZHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]propionylCCK8 from rat pancreatic CCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 732.84, ALogP 4.37, HBA 7, HBD 5, PSA 174.72, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)N2C1=O
InChIKey: DPMPSXPQCRVCLR-AGGIAQGOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]propionylCCK8 from rat pancreatic CCK1
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 717.83, ALogP 3.68, HBA 6, HBD 6, PSA 191.51, QED 0.13
Compound (SMILES): CN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: MLCJLRMXTIAXRI-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 383.5, ALogP 1.51, HBA 5, HBD 2, PSA 88.47, QED 0.75
Compound (SMILES): CN1CCC(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: LMNJIWUQNVZFKE-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 465.62, ALogP 3.69, HBA 6, HBD 2, PSA 98.12, QED 0.63
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC[18F])CCN(CCc2ccccc2)CC1
InChIKey: DYTXUBOMMGLAOE-FNNGWQQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu opioid receptor
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 412.51, ALogP 3.98, HBA 4, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CC(=O)Nc1cc(Cl)cc2cc(C(=O)N3CCN(Cc4ccc(F)cc4)C[C@H]3C)[nH]c12
InChIKey: XRBMEVHKZWOUBG-CQSZACIVSA-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 442.92, ALogP 4.27, HBA 3, HBD 2, PSA 68.44, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(Cl)cc2cc(C(=O)N3CCN(Cc4ccc(F)cc4)C[C@H]3C)oc12
InChIKey: KLJZRXRGXVOHNC-CQSZACIVSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.91, ALogP 4.53, HBA 4, HBD 1, PSA 65.79, QED 0.64
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)nc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: UITSDZFHHJSHNP-KRWDZBQOSA-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 481.51, ALogP 2.79, HBA 6, HBD 0, PSA 96.88, QED 0.38
Compound (SMILES): COCCN1CCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIKey: WNPXWVCMSQKVNE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 518.66, ALogP 3.92, HBA 6, HBD 2, PSA 103.69, QED 0.46
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OCC[18F])CCN(CCc2ccccc2)CC1
InChIKey: HXUQCZUYPJRTII-KPVNRNJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu opioid receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 426.53, ALogP 4.02, HBA 4, HBD 0, PSA 49.85, QED 0.57
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCCCC[18F])CC1
InChIKey: WNSZJHLFZGQSLV-LRFGSCOBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu opioid receptor
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 320.45, ALogP 4.03, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZGEFAGKHZIWLRQ-VPWKFZTBSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 451.53, ALogP 2.21, HBA 8, HBD 4, PSA 121.53, QED 0.45
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MWPFFDLOHWLASG-OULDAANOSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 459.51, ALogP 2.79, HBA 8, HBD 4, PSA 121.53, QED 0.35
Compound (SMILES): O=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: RYWKNTKVPRMYNJ-KRWDZBQOSA-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 481.51, ALogP 2.79, HBA 6, HBD 0, PSA 96.88, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2cccc(F)n2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: CHBXPPLGXKEWKQ-KRWDZBQOSA-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 481.51, ALogP 2.79, HBA 6, HBD 0, PSA 96.88, QED 0.38
Compound (SMILES): COC(=O)CSC[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: IZICDKSTJHYQIZ-DZGCQCFKSA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 327.88, ALogP 3.28, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@H](CSCC(N)=O)C1
InChIKey: PGEIIWZORYQALB-GXTWGEPZSA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 312.87, ALogP 2.59, HBA 3, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CNC(=O)CSC[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: LLLFWZQWZWPGBA-DZGCQCFKSA-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 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 326.89, ALogP 2.85, HBA 3, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCc1nc(O)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: NATWHSVYZBCLOS-OYVXWBFTSA-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 = 0.155 nM (pChEMBL 9.8100004196167)
Descriptors: MW 925.14, ALogP 4.28, HBA 11, HBD 7, PSA 237.33, QED 0.07
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCN(CC(F)(F)F)CC4)cc3)cc2)CCCCC1
InChIKey: BZGHRTWMPBASBD-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 591.66, ALogP 3.29, HBA 6, HBD 2, PSA 122.61, QED 0.45
Compound (SMILES): N#C/C(=C\c1cccc(O)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1cccc(O)c1
InChIKey: YUMJLCUUCXSGTH-XOBNHNQQSA-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 416.44, ALogP 2.23, HBA 6, HBD 4, PSA 146.24, QED 0.29
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit cathepsin K
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): CN1CCCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1
InChIKey: NWEIXEOPBCOVDD-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 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 474.61, ALogP 3.9, HBA 5, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): CN1CCC[C@H]1COc1ccc(-c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)cc1
InChIKey: FSDBGHFCFNNHLR-DEOSSOPVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 474.61, ALogP 3.9, HBA 5, HBD 2, PSA 94.46, QED 0.57
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CC2CCC(C1)N2Cc1ccc(F)cc1
InChIKey: WVUZZGNQHVFNKJ-VZUCSPMQSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 441.93, ALogP 4.33, HBA 3, HBD 1, PSA 52.65, QED 0.7
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1NC(N)=O
InChIKey: SMUIBVXQXIDYSQ-FUVBFXSKSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.91, ALogP 3.72, HBA 3, HBD 2, PSA 78.67, QED 0.71
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(OC4CCN(CCO)CC4)cc3)cc2)CCCCC1
InChIKey: ARUOKGIJLBMXHU-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 504.63, ALogP 3.26, HBA 6, HBD 3, PSA 114.69, QED 0.45
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)C(=O)N21
InChIKey: SBBQHQRJDQHKDM-ALJNDBQTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]propionylCCK8 from rat pancreatic CCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 732.84, ALogP 4.37, HBA 7, HBD 5, PSA 174.72, QED 0.13
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCCCC[18F])CC1
InChIKey: GOHUCAAMBKDPBP-KVTPGWOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu opioid receptor
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 378.49, ALogP 3.58, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): CCCCCCCN(CCCCCNc1cc(-c2ccccc2)c(-c2ccccc2)nn1)C(=O)Nc1ccc(F)cc1F
InChIKey: NBZTUILXYUZCLY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT expressed in rat liver microsomes
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 585.74, ALogP 9.18, HBA 4, HBD 2, PSA 70.15, QED 0.13
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)NCCNC(=O)/C(C#N)=C/c1ccc(O)cc1
InChIKey: DTGFBXLIMHWSKD-JYFOCSDGSA-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 402.41, ALogP 1.84, HBA 6, HBD 4, PSA 146.24, QED 0.32
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCNC(=O)/C(C#N)=C/c2ccc(OC)c(O)c2)cc1O
InChIKey: OSDQZQDJEULTLL-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 462.46, ALogP 1.86, HBA 8, HBD 4, PSA 164.7, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl
InChIKey: JKAIKDYLOFOXMP-YXMGTMDOSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.95, ALogP 4.19, HBA 4, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(=O)Nc1cc2ncccc2cc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2
InChIKey: AHYXGZDCECWMIM-IZZDOVSWSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.54, ALogP 4.22, HBA 4, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc(Cl)cc1
InChIKey: RUMAWEVINCSBHA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human ADRA1A expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 457.95, ALogP 4.98, HBA 6, HBD 1, PSA 58.18, QED 0.37
Compound (SMILES): COc1ccc(CCc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIKey: ZETFQCZSERGWIR-DODNOZFWSA-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 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 429.47, ALogP 1.14, HBA 7, HBD 5, PSA 124.4, QED 0.38
Compound (SMILES): COc1ccc(CCc2c[nH]c3cc(C)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIKey: VJAWUCGYIXJOSI-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 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 443.5, ALogP 1.45, HBA 7, HBD 5, PSA 124.4, QED 0.37
Compound (SMILES): CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: YWQWKRXOIHRTEL-QMMMGPOBSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 241.29, ALogP 0.93, HBA 4, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: OHPJKVGJQUYVFQ-VIFPVBQESA-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 255.32, ALogP 1.18, HBA 4, HBD 2, PSA 91.22, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)NCC#N
InChIKey: XPPHLZBEBMODOV-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 213.24, ALogP 0.15, HBA 4, HBD 2, PSA 91.22, QED 0.65
Compound (SMILES): N#CCNC(=O)CNC(=O)OCc1ccccc1
InChIKey: STYZMWDBHMMOCR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 247.25, ALogP 0.55, HBA 4, HBD 2, PSA 91.22, QED 0.74
Compound (SMILES): CC(=O)Nc1cc2ccccc2cc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: OKPDPHQVVCXCIO-VSRDTVRMSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.54, ALogP 4.68, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): CC(=O)Nc1cc2ncccc2cc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: MVIVWOSZVYNMQN-RUJXFNLJSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.53, ALogP 4.08, HBA 4, HBD 1, PSA 65.54, QED 0.6
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCOCC4)n3)cc2)CCCCC1
InChIKey: TYJLGELUBBAGKK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit cathepsin K
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 453.57, ALogP 2.72, HBA 7, HBD 2, PSA 107.35, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)N2C1=O
InChIKey: DPMPSXPQCRVCLR-AUURQCAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]propionylCCK8 from rat pancreatic CCK1
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 717.83, ALogP 3.68, HBA 6, HBD 6, PSA 191.51, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)N2C1=O
InChIKey: DPMPSXPQCRVCLR-CYEGLCQHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]propionylCCK8 from rat pancreatic CCK1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 717.83, ALogP 3.68, HBA 6, HBD 6, PSA 191.51, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC[C@@H]2SC[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)N2C1=O
InChIKey: BCTNVHYDCBUXNU-ZEEZOPKCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]propionylCCK8 from rat pancreatic CCK1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 648.79, ALogP 2.37, HBA 7, HBD 5, PSA 175.72, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC[C@@H]2SC[C@@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)N2C1=O
InChIKey: BCTNVHYDCBUXNU-YUDMECHNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]propionylCCK8 from rat pancreatic CCK1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 648.79, ALogP 2.37, HBA 7, HBD 5, PSA 175.72, QED 0.22
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cccc3ncn(CCc4ccc5c(c4)CCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HYHCQLJRRRZCRH-DODNOZFWSA-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 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 442.47, ALogP 0.39, HBA 9, HBD 4, PSA 126.43, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccsc1)C(=O)NCC#N
InChIKey: OPMUWEXQIWQBHO-NSHDSACASA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 309.39, ALogP 1.82, HBA 5, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): CC(C)NC(=O)CSC[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GPNABXAHBDYHFE-DOTOQJQBSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 354.95, ALogP 3.63, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)N(C)C)C1
InChIKey: OHRYFAGGXYRPNT-GOEBONIOSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 340.92, ALogP 3.2, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN1CCN(Cc2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: OYYJAIPWPYGTGB-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 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 480.64, ALogP 2.63, HBA 7, HBD 2, PSA 101.36, QED 0.59
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CC[C@@H](N)C4)n3)cc2)CCCCC1
InChIKey: HUKHYYRAYGNCKY-GOSISDBHSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 452.58, ALogP 2.42, HBA 7, HBD 3, PSA 124.14, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)N2C1=O
InChIKey: DPMPSXPQCRVCLR-AALIFHQRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]propionylCCK8 from rat pancreatic CCK1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 717.83, ALogP 3.68, HBA 6, HBD 6, PSA 191.51, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)N2C1=O
InChIKey: DPMPSXPQCRVCLR-NKVOBILMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]propionylCCK8 from rat pancreatic CCK1
Measurement: IC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 717.83, ALogP 3.68, HBA 6, HBD 6, PSA 191.51, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC[C@@H]2SC[C@@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)N2C1=O
InChIKey: BCTNVHYDCBUXNU-VQHLWIOESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]propionylCCK8 from rat pancreatic CCK1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 648.79, ALogP 2.37, HBA 7, HBD 5, PSA 175.72, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)NCC#N
InChIKey: PRZCFALVGKVVPB-AWEZNQCLSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 317.39, ALogP 2.15, HBA 4, HBD 2, PSA 91.22, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)NCC#N
InChIKey: OWYLKQJCVBXMAC-AWEZNQCLSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 333.39, ALogP 1.74, HBA 5, HBD 2, PSA 100.45, QED 0.74
Compound (SMILES): CCONC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: CNSZOBVTUKMYDU-CNZTYRRKSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.46, ALogP 1.22, HBA 9, HBD 4, PSA 130.76, QED 0.41
Compound (SMILES): COCCNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIKey: BVWDTCNSCAKYIB-ZYFHONAXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 441.49, ALogP 0.91, HBA 9, HBD 4, PSA 130.76, QED 0.38
Compound (SMILES): CN1CCC(C)(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: NXSZCSJUPBDVTG-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 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 479.65, ALogP 3.87, HBA 6, HBD 2, PSA 98.12, QED 0.61
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCC(N5CCCCC5)CC4)n3)cc2)CCCCC1
InChIKey: FSOSJHXWNDUEFL-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 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 534.73, ALogP 4.34, HBA 7, HBD 2, PSA 101.36, QED 0.51
Compound (SMILES): CN(CC#N)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: KUTGRNFRYAFFRV-AWEZNQCLSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 317.39, ALogP 2.1, HBA 4, HBD 1, PSA 82.43, QED 0.84
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(Br)cc2)CCCCC1
InChIKey: AGJGTOPQVLECER-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 = 18 nM (pChEMBL 7.75)
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)c2ccc(Br)s2)CCCCC1
InChIKey: MYQWFADAHVCPFY-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.27, ALogP 2.58, HBA 4, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): CC(C)(C)N1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: LJDJFTDNISLGMV-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 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 508.69, ALogP 3.8, HBA 7, HBD 2, PSA 101.36, QED 0.58
Compound (SMILES): COc1ccc(CCn2nnc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c32)cc1
InChIKey: DVYWFRCMEFBISU-QNDFHXLGSA-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 431.45, ALogP -0.14, HBA 10, HBD 4, PSA 139.32, QED 0.4
Compound (SMILES): N#CCNC(=O)CNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: LVYWXNHSBUSHNC-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 303.34, ALogP 0.76, HBA 4, HBD 2, PSA 99.06, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)NCC#N
InChIKey: XQLNGZGAQZEDSJ-IBGZPJMESA-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 379.46, ALogP 3.43, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): C[C@H](Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O)C(=O)NC1CC1
InChIKey: QYZXHVIMPBKXLX-KOFCVVNNSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 437.5, ALogP 1.82, HBA 8, HBD 4, PSA 121.53, QED 0.46
Compound (SMILES): C[C@@H](Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O)C(=O)NC1CC1
InChIKey: QYZXHVIMPBKXLX-WLYHOALRSA-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 437.5, ALogP 1.82, HBA 8, HBD 4, PSA 121.53, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCC#N
InChIKey: OYGWLRRBJCSNDB-CYBMUJFWSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 303.36, ALogP 1.76, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N3CCOCC3)cc2)CCCCC1
InChIKey: VPDSKJMUTGIXQJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit cathepsin K
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 370.45, ALogP 1.6, HBA 5, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
InChIKey: SOFNUHHKAHJEAL-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit cathepsin K
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 313.4, ALogP 2.4, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)N(C)C4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YUIWRIASIZVRMT-HYYMDVBZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 437.5, ALogP 1.77, HBA 8, HBD 3, PSA 112.74, QED 0.54
Compound (SMILES): CC(C)NC(=O)CSC[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: GPNABXAHBDYHFE-WBVHZDCISA-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 354.95, ALogP 3.63, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCOC1=C(Cl)C(=O)C(Nc2ncnc3cc(OCCOC)c(OC)cc23)=CC1=O
InChIKey: IFOBYXSAANTUKE-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 < 1 nM (pChEMBL 9)
Descriptors: MW 433.85, ALogP 2.6, HBA 9, HBD 1, PSA 108.87, QED 0.47
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)N(C)C)C1
InChIKey: OHRYFAGGXYRPNT-ZBFHGGJFSA-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 = 176 nM (pChEMBL 6.75)
Descriptors: MW 340.92, ALogP 3.2, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)N2CCCCC2)C1
InChIKey: VXDYZTDYUKVXNJ-MJGOQNOKSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 380.99, ALogP 4.12, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCN1CCN(C2=CC(=O)C(Nc3ncnc4cc(OCCOC)c(OC)cc34)=CC2=O)CC1
InChIKey: VZJKXXJUTFHHOB-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 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 467.53, ALogP 1.63, HBA 10, HBD 1, PSA 106.12, QED 0.43
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: HNTBSHVGXMFKKB-ZJUUUORDSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 269.35, ALogP 1.57, HBA 4, HBD 2, PSA 91.22, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC1CC1)C(=O)NCC#N
InChIKey: NXNCZITVMGICJG-JTQLQIEISA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 267.33, ALogP 1.32, HBA 4, HBD 2, PSA 91.22, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC#N
InChIKey: ZMDCVKGQECBOGN-ZDUSSCGKSA-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 319.36, ALogP 1.47, HBA 5, HBD 3, PSA 111.45, QED 0.71
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)Nc2ccccc2)C1
InChIKey: HVVQPXKGRRNRDX-XLIONFOSSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 388.96, ALogP 4.75, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)N2CCCCC2)C1
InChIKey: VXDYZTDYUKVXNJ-PKOBYXMFSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 380.99, ALogP 4.12, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(OC4CCNCC4)n3)cc2)CCCCC1
InChIKey: RIWBIUXHGXVNEZ-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 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 467.6, ALogP 3.01, HBA 7, HBD 3, PSA 116.14, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(=O)NCC#N
InChIKey: UADNMMTUONBPLW-IBGZPJMESA-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 379.46, ALogP 3.43, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
InChIKey: ITHLBMBCVIAAIX-LBPRGKRZSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 245.28, ALogP 0.37, HBA 3, HBD 2, PSA 81.99, QED 0.74
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: WEIUVZVWLANUJJ-INIZCTEOSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 307.35, ALogP 1.67, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)N2C1=O
InChIKey: DPMPSXPQCRVCLR-AXJMTRDLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]propionylCCK8 from rat pancreatic CCK1
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 717.83, ALogP 3.68, HBA 6, HBD 6, PSA 191.51, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)N2C1=O
InChIKey: DPMPSXPQCRVCLR-YAORSUGWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]propionylCCK8 from rat pancreatic CCK1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 717.83, ALogP 3.68, HBA 6, HBD 6, PSA 191.51, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)N2C1=O
InChIKey: DPMPSXPQCRVCLR-LGXXXXLNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]propionylCCK8 from rat pancreatic CCK1
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 717.83, ALogP 3.68, HBA 6, HBD 6, PSA 191.51, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC[C@@H]2SC[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)N2C1=O
InChIKey: BCTNVHYDCBUXNU-IRGGMKSGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]propionylCCK8 from rat pancreatic CCK1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 648.79, ALogP 2.37, HBA 7, HBD 5, PSA 175.72, QED 0.22
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@H](CSCC(=O)NCc2ccccc2)C1
InChIKey: LAZPRLXGVMZIOA-PZJWPPBQSA-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 402.99, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@H](CSCCO)C1
InChIKey: LDBRVIYKYLJDPX-DZGCQCFKSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 299.87, ALogP 3.1, HBA 3, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC(=O)OCCSC[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: NGCOVFQZQYNLNZ-DOTOQJQBSA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 341.9, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CC(C)NC1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: DJQPLIQJUMFMDU-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 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 508.69, ALogP 3.85, HBA 7, HBD 3, PSA 110.15, QED 0.47
Compound (SMILES): CCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: PBHMIOPVNIIFHR-VIFPVBQESA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 255.32, ALogP 1.32, HBA 4, HBD 2, PSA 91.22, QED 0.72