lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC1CCN(c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIKey: QYEUDSXPORTFRD-UHFFFAOYSA-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 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 515.7, ALogP 4.78, HBA 5, HBD 3, PSA 97.26, QED 0.46
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(CN4CCOCC4)n3)cc2)CCCCC1
InChIKey: DSANAVRTRJWZMT-UHFFFAOYSA-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 467.6, ALogP 2.71, HBA 7, HBD 2, PSA 107.35, QED 0.61
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccccc1
InChIKey: MISDUXOMBAGVQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic isozyme CA II
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 207.2, ALogP 1.02, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CN(C)CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2
InChIKey: PANTVKZNEGNKCZ-WUXMJOGZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at rat CCR1 in CHO-K1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485, ALogP 3.87, HBA 4, HBD 1, PSA 55.89, QED 0.61
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)NCCc2ccccc2)C1
InChIKey: SRRVLPVASMWVKI-IRLDBZIGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 417.02, ALogP 4.47, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CN(C)C1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)C1
InChIKey: NGUWYVGAPPAHPK-UHFFFAOYSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 480.64, ALogP 3.02, HBA 7, HBD 2, PSA 101.36, QED 0.59
Compound (SMILES): NS(=O)(=O)Cc1ccccc1
InChIKey: ABOYDMHGKWRPFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic isozyme CA II
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 171.22, ALogP 0.48, HBA 2, HBD 1, PSA 60.16, QED 0.7
Compound (SMILES): Cc1ccc(C(F)(F)S(N)(=O)=O)cc1
InChIKey: QPMHTUPJLAWJAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic isozyme CA II
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 221.23, ALogP 1.33, HBA 2, HBD 1, PSA 60.16, QED 0.82
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccc([N+](=O)[O-])cc1
InChIKey: WUEDWPOZFNFODO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic isozyme CA II
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 252.2, ALogP 0.93, HBA 4, HBD 1, PSA 103.3, QED 0.64
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccccc1Br
InChIKey: QUUHLCHEVDHKEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic isozyme CA II
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 286.1, ALogP 1.79, HBA 2, HBD 1, PSA 60.16, QED 0.9
Compound (SMILES): CN1CCC(N(C)c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1
InChIKey: BDSZVNUUBYFZNJ-UHFFFAOYSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 473.62, ALogP 3.57, HBA 5, HBD 2, PSA 88.47, QED 0.6
Compound (SMILES): CN1CCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
InChIKey: BWFJISBMXNYRDL-UHFFFAOYSA-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 474.61, ALogP 3.9, HBA 5, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): NS(=O)(=O)C(F)(F)c1cccc(Br)c1
InChIKey: RXNVOIIGCVXUGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic isozyme CA II
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 286.1, ALogP 1.79, HBA 2, HBD 1, PSA 60.16, QED 0.9
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1Cl
InChIKey: SNEXCDCPPGPIOK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human ADRA1B expressed in CHO cells
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 457.95, ALogP 4.98, HBA 6, HBD 1, PSA 58.18, QED 0.37
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1NCC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: LVFJZDICAVGCQC-OAHLLOKOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at rat CCR1 in CHO-K1 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 432.93, ALogP 3.58, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(O)c(CCCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: HHTSJHJHPFGARW-RFLUKDKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in rat brain synaptosomal membranes
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 953.2, ALogP 5.06, HBA 11, HBD 7, PSA 237.33, QED 0.06
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: IFZWBMQGMKRQEH-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic isozyme CA II
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic isozyme CA II
Measurement: Ki = 32 nM (pChEMBL 7.5)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human ADRA1B expressed in CHO cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 457.95, ALogP 4.98, HBA 6, HBD 1, PSA 58.18, QED 0.37
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccncc3)cc2C1=O
InChIKey: QKPDRLZDNXVLDS-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic isozyme CA II
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in rat brain synaptosomal membranes
Measurement: Ki = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 897.09, ALogP 3.5, HBA 11, HBD 7, PSA 237.33, QED 0.09
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 rat CCR1 in CHO-K1 cells
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
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 rat CCR1 in CHO-K1 cells
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
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)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 rat CCR1 in CHO-K1 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.9, ALogP 3.8, HBA 3, HBD 1, PSA 52.65, QED 0.76
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [3H]propionylCCK8 from rat cerebral cortex CCK2
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [3H]propionylCCK8 from rat cerebral cortex CCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.62, ALogP 3.69, HBA 6, HBD 2, PSA 98.12, QED 0.63
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 rat CCR1 in CHO-K1 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 rat CCR1 in CHO-K1 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
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: 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 518.66, ALogP 3.92, HBA 6, HBD 2, PSA 103.69, QED 0.46
Compound (SMILES): O=C1C(=O)N(Cc2ccnc(F)c2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: RYWKNTKVPRMYNJ-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in rat brain synaptosomal membranes
Measurement: Ki = 3.08 nM (pChEMBL 8.510000228881836)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 591.66, ALogP 3.29, HBA 6, HBD 2, PSA 122.61, QED 0.45
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human cathepsin B
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
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 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 474.61, ALogP 3.9, HBA 5, HBD 2, PSA 94.46, QED 0.57
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 rat CCR1 in CHO-K1 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [3H]propionylCCK8 from rat cerebral cortex CCK2
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): CCCCCCCN(CCCCCNc1cc(-c2ccccc2)c(-c2ccccc2)nn1)C(=O)Nc1ccc(F)cc1F
InChIKey: NBZTUILXYUZCLY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in Hi5 cells
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 585.74, ALogP 9.18, HBA 4, HBD 2, PSA 70.15, QED 0.13
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 rat CCR1 in CHO-K1 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 rat CCR1 in CHO-K1 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from cloned human ADRA1B expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity towards human SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity towards human SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
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: 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 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: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 255.32, ALogP 1.18, 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 rat CCR1 in CHO-K1 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 rat CCR1 in CHO-K1 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human cathepsin B
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [3H]propionylCCK8 from rat cerebral cortex CCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [3H]propionylCCK8 from rat cerebral cortex CCK2
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [3H]propionylCCK8 from rat cerebral cortex CCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [3H]propionylCCK8 from rat cerebral cortex CCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity towards human SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [3H]propionylCCK8 from rat cerebral cortex CCK2
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [3H]propionylCCK8 from rat cerebral cortex CCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [3H]propionylCCK8 from rat cerebral cortex CCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
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: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 333.39, ALogP 1.74, HBA 5, HBD 2, PSA 100.45, QED 0.74
Compound (SMILES): CN1CCC(C)(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: NXSZCSJUPBDVTG-UHFFFAOYSA-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 = 1100 nM (pChEMBL 5.960000038146973)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
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: 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 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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
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)c2ccc(Br)s2)CCCCC1
InChIKey: MYQWFADAHVCPFY-UHFFFAOYSA-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 = 3100 nM (pChEMBL 5.510000228881836)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 508.69, ALogP 3.8, HBA 7, HBD 2, PSA 101.36, QED 0.58
Compound (SMILES): N#CCNC(=O)CNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: LVYWXNHSBUSHNC-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 = 25000 nM (pChEMBL 4.599999904632568)
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: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 379.46, ALogP 3.43, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCC#N
InChIKey: OYGWLRRBJCSNDB-CYBMUJFWSA-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 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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human cathepsin B
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human cathepsin B
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 313.4, ALogP 2.4, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): CC(C)NC(=O)CSC[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: GPNABXAHBDYHFE-WBVHZDCISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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 and in presence of 100 uM glutathione
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
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 and in presence of 100 uM glutathione
Measurement: IC50 = 270.6 nM (pChEMBL 6.570000171661377)
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: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
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: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
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: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
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: 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 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: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
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: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [3H]propionylCCK8 from rat cerebral cortex CCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [3H]propionylCCK8 from rat cerebral cortex CCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [3H]propionylCCK8 from rat cerebral cortex CCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [3H]propionylCCK8 from rat cerebral cortex CCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT uptake through SERT in rat synaptosomes
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
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: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 255.32, ALogP 1.32, HBA 4, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: OMQSGXGRANQGLE-JTQLQIEISA-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 = 1200 nM (pChEMBL 5.920000076293945)
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: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
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: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
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: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
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: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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: Procathepsin L (SINGLE PROTEIN), Bos taurus
UniProt: P25975
Assay: Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 383.45, ALogP 3.33, HBA 3, HBD 2, PSA 81.99, QED 0.61
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: XDHJBIYJRNFDKS-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 507.57, ALogP 3.05, HBA 7, HBD 0, PSA 106.11, QED 0.43