lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: BYWOUGDCDOALSG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 252.22, ALogP 2.43, HBA 3, HBD 1, PSA 71.44, QED 0.79
Compound (SMILES): O=C(NCCCCc1cccnc1)c1ccc(-c2ccccc2)cc1
InChIKey: UCTLFZQFQXOBGP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.43, ALogP 4.5, HBA 2, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccccc2Cl)c1
InChIKey: OXPRZPUBZAFTGS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.37, ALogP 7.02, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12)c1ccccc1
InChIKey: OGASWCYTVFRQKE-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 1853 nM (pChEMBL 5.730000019073486)
Descriptors: MW 426.47, ALogP 4.55, HBA 5, HBD 1, PSA 77.52, QED 0.46
Compound (SMILES): O=C1C[C@H](O)CC(CCc2c(Cl)cc(Cl)cc2-c2ccccc2)O1
InChIKey: RBPAHNRDPAJTEZ-GICMACPYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 365.26, ALogP 4.66, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): N=C(N)NNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: JAEBOSANMRCRNF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 248.69, ALogP 0.02, HBA 3, HBD 4, PSA 108.07, QED 0.34
Compound (SMILES): N=C(N)NNS(=O)(=O)c1ccc(F)cc1
InChIKey: MUMOXMHXZJYNDD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 232.24, ALogP -0.5, HBA 3, HBD 4, PSA 108.07, QED 0.32
Compound (SMILES): COC(=O)[C@H](c1ccc2cc(OC)ccc2c1)[C@@H]1CCCN1.Cl
InChIKey: QWLOIDFBXKSSOB-MCJVGQIASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency of inhibiting 10 pM [125I]RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 299.37, ALogP 2.86, HBA 4, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChIKey: PDMMFKSKQVNJMI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCCNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: IZQHJLQEZZNCJI-FXBDTBDDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by A/Aichi virus grown in hen eggs
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.34, ALogP -1.76, HBA 5, HBD 6, PSA 166.63, QED 0.25
Compound (SMILES): CCCNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: NHZGEIOEGKPACO-FXBDTBDDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by A/Aichi virus grown in hen eggs
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 285.3, ALogP -1.29, HBA 5, HBD 4, PSA 130.75, QED 0.5
Compound (SMILES): COc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIKey: QGJWYJSOGNAUCY-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.35, ALogP 2.86, HBA 4, HBD 2, PSA 52.93, QED 0.79
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CCCN1C(=O)C(NC(=O)Nc2ccc(N3CCN(c4cccnc4)CC3)cc2)N=C(C2CCCCC2)c2ccccc21
InChIKey: AIHOVEHIRAAXQV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human bradykinin B1 receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 579.75, ALogP 5.68, HBA 6, HBD 2, PSA 93.17, QED 0.38
Compound (SMILES): O=C(CCCN1C(=O)CN=C(C2CCCCC2)c2ccccc21)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1
InChIKey: QAAOXOFBHZFKKL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human bradykinin B1 receptor
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 569.79, ALogP 6.28, HBA 5, HBD 1, PSA 68.25, QED 0.41
Compound (SMILES): CCCN1C(=O)C(NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21
InChIKey: VLIFIGMDNURHMV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 601.76, ALogP 5.73, HBA 6, HBD 2, PSA 93.17, QED 0.26
Compound (SMILES): CC1CC1C(=O)N1C(=O)[C@@H](C)C2[C@@H]1CCN2C(=O)OCc1ccccc1
InChIKey: IGUJARIQHGSCCJ-PHTGNEAOSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.42, ALogP 2.43, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)OCc3ccccc3)C12
InChIKey: MMMNLJNOOSIRBL-MUWBKCKESA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.39, ALogP 2.18, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): CCCN1CCc2cc(O)c(O)cc2[C@H]1Cc1ccccc1
InChIKey: PEMATAWWKGESSC-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]-SCH- 23390 binding to the rat striatal membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.4, ALogP 3.65, HBA 3, HBD 2, PSA 43.7, QED 0.85
Compound (SMILES): c1ccc(C[C@@H]2NCCc3cc4c(cc32)OCO4)cc1
InChIKey: NURSVUHOJCWBJE-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]-SCH- 23390 binding to the rat striatal membranes
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 267.33, ALogP 2.84, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: CEOMZCJNXHJBMK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 455.37, ALogP 7.02, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N=C(N)N)cc1
InChIKey: BDTLWPHLHNDHRC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 256.29, ALogP -0.39, HBA 3, HBD 3, PSA 127.64, QED 0.5
Compound (SMILES): COC(=O)[C@H](c1ccc2ccccc2c1)[C@@H]1CCCN1.Cl
InChIKey: LNRRULQAAZSSON-IDVLALEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency of inhibiting 10 pM [125I]RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 269.34, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)[C@H](c1ccc(Br)cc1)[C@@H]1CCCN1.Cl
InChIKey: SIBGSNIGTWUCLE-ZVWHLABXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency of inhibiting 10 pM [125I]RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.18, ALogP 2.46, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: ADWGWNVRAORRPP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 278.68, ALogP 0.42, HBA 5, HBD 3, PSA 139.18, QED 0.32
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: SEKKJROCNHLNON-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 244.23, ALogP -0.23, HBA 5, HBD 3, PSA 139.18, QED 0.29
Compound (SMILES): CC(=O)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: ULEMAXQVUZNDFP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 255.25, ALogP 0.35, HBA 5, HBD 0, PSA 80.75, QED 0.71
Compound (SMILES): N=C(N)NNS(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: MWTFWHVHIYVOGN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 293.69, ALogP -0.08, HBA 5, HBD 4, PSA 151.21, QED 0.26
Compound (SMILES): N=C(N)NNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JITDNYXYRYVQGR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 259.25, ALogP -0.73, HBA 5, HBD 4, PSA 151.21, QED 0.24
Compound (SMILES): N=C(N)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: FWMVNDTWIJETQQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 259.25, ALogP -0.73, HBA 5, HBD 4, PSA 151.21, QED 0.24
Compound (SMILES): CCCN(C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: MSQFCWWHCMTEME-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/Victoria/3/75 (N2) sialidases.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 299.33, ALogP -0.95, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): CCCN(C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: QPJWMZVTNXFTKV-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/Aichi/2/68 (N2) sialidases.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 341.37, ALogP -1.42, HBA 5, HBD 5, PSA 157.84, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)NN=C(N)N)cc1
InChIKey: UZQQXMFCCICKHG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 244.28, ALogP -0.84, HBA 4, HBD 3, PSA 119.8, QED 0.36
Compound (SMILES): N=C(N)NNS(=O)(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O
InChIKey: PPUSFIIKTSRZNO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 573.84, ALogP 2.11, HBA 4, HBD 5, PSA 145.37, QED 0.12
Compound (SMILES): N=C(N)NNS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: SDSOCBYYZKWYDA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 258.26, ALogP -0.94, HBA 4, HBD 5, PSA 145.37, QED 0.27
Compound (SMILES): N=C(N)NNS(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: SJYPKVWECPNPCH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 258.26, ALogP -0.94, HBA 4, HBD 5, PSA 145.37, QED 0.27
Compound (SMILES): CCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: XKNMPXLJYWBFDU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Homo sapiens (human) PPARgamma
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 545.7, ALogP 7.96, HBA 6, HBD 1, PSA 73.86, QED 0.23
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: MHAKERWYUZJBFW-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 410.47, ALogP 4.42, HBA 4, HBD 1, PSA 68.29, QED 0.48
Compound (SMILES): COc1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: MDUXGYIBNMPOPC-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Apparent binding constant Ki=Kon/Koff
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.45, ALogP 1.57, HBA 9, HBD 0, PSA 107.28, QED 0.59
Compound (SMILES): O=C1c2c(Br)cccc2S(=O)(=O)N1CSc1nnnn1-c1ccccc1
InChIKey: URQKIVBGGZPDRM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.32, ALogP 2.32, HBA 8, HBD 0, PSA 98.05, QED 0.56
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccccc2O)nc2ccccc12)c1ccccc1
InChIKey: KEYQGDUYZKPIHP-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 412.45, ALogP 4.25, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccccc2OC)nc2ccccc12)c1ccccc1
InChIKey: HGDYAOUYHUAAAG-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 426.47, ALogP 4.55, HBA 5, HBD 1, PSA 77.52, QED 0.46
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccccc2C)nc2ccccc12)c1ccccc1
InChIKey: NGZHLKOWCSLUAJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 410.47, ALogP 4.85, HBA 4, HBD 1, PSA 68.29, QED 0.48
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N=C(N)N)c(C)c1
InChIKey: KVFIQAUKNRAQDN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 241.32, ALogP 0.57, HBA 2, HBD 2, PSA 98.54, QED 0.58
Compound (SMILES): COC(=O)[C@H](c1ccc(Cl)cc1)[C@@H]1CCCN1.Cl
InChIKey: UFWZWFNSAOLQPJ-ZVWHLABXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency of inhibiting 10 pM [125I]RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 253.73, ALogP 2.35, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): N=C(N)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: DRLPMNZMHZQGRN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 244.23, ALogP -0.23, HBA 5, HBD 3, PSA 139.18, QED 0.29
Compound (SMILES): COC(=N)NS(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIKey: AKGIOJYQCZGQAW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 288.37, ALogP 0.88, HBA 5, HBD 2, PSA 96.32, QED 0.59
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2ccccc2[nH]1
InChIKey: PSLGAOQUNMQKFT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes was measured by using AIV assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 611.86, ALogP 9.38, HBA 6, HBD 2, PSA 79.06, QED 0.08
Compound (SMILES): Cc1ccc2c(c1)C1(CCN(CCc3nc(-c4ccc(F)cc4)oc3C)CC1)OC(=O)N2
InChIKey: DKJIVIQZTYONQO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Compound was evaluated for the antagonist activity against C-C chemokine receptor type 2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 435.5, ALogP 5.19, HBA 5, HBD 1, PSA 67.6, QED 0.61
Compound (SMILES): O=C(NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1)c1ccc(Br)cc1
InChIKey: RJZFERPARAPDRR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 468.44, ALogP 5.71, HBA 2, HBD 2, PSA 48.13, QED 0.42
Compound (SMILES): CCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
InChIKey: POIJPWBGRRKOEC-PIZZNKLWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease (NY-5)
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 589.76, ALogP 3.96, HBA 6, HBD 4, PSA 118.97, QED 0.28
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: XIBPARAFOQGPJL-CYZMBNFOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by A/Aichi virus grown in hen eggs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.42, ALogP -0.64, HBA 5, HBD 5, PSA 157.84, QED 0.28
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(C)C
InChIKey: WLDMUMOPHOPDEC-HXUWFJFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 6208 nM (pChEMBL 5.210000038146973)
Descriptors: MW 362.43, ALogP 3.83, HBA 4, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: OAFNGMDYNNWAIT-OAQYLSRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 495.56, ALogP 2.33, HBA 6, HBD 5, PSA 163.47, QED 0.23
Compound (SMILES): C=C(C=O)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
InChIKey: MEFFELURXRIWBN-CHICZLJJSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: In vitro ability to inhibit the binding of [125I]alpha-bungarotoxin to Nicotinic acetylcholine receptor on membranes prepared from the electric organs of Torpedo californica
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 474.46, ALogP 2.18, HBA 10, HBD 0, PSA 134.17, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N=C(N)N)cc1N
InChIKey: OKCVHYIGTYTJCS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 244.28, ALogP -0.76, HBA 4, HBD 3, PSA 133.79, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N=C(N)N)cc1
InChIKey: QVKJXPUNXBHFEZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 229.26, ALogP -0.34, HBA 3, HBD 2, PSA 107.77, QED 0.54
Compound (SMILES): N=C(N)NS(=O)(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O
InChIKey: LJXMKECWBSWYOK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 558.83, ALogP 2.61, HBA 4, HBD 4, PSA 133.34, QED 0.2
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: BGKUKTJUWPZWNI-JOCHJYFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 573.65, ALogP 2.09, HBA 8, HBD 5, PSA 183.62, QED 0.19
Compound (SMILES): COC(=N)NS(=O)(=O)c1cccs1
InChIKey: MTUMEHVZFHMVGX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 220.28, ALogP 0.61, HBA 5, HBD 2, PSA 79.25, QED 0.57
Compound (SMILES): C=C(CO)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1O)OC3=O
InChIKey: VYEIAQHPZWBDHX-NAXQBTESSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 434.44, ALogP 1.4, HBA 9, HBD 2, PSA 131.26, QED 0.41
Compound (SMILES): C=C(CO)[C@H]1C[C@H](O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
InChIKey: JHGPMYNXJUTSNA-UZSUROCWSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 434.44, ALogP 1.4, HBA 9, HBD 2, PSA 131.26, QED 0.41
Compound (SMILES): O=S(=O)(NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: YRANPYGJVRCSSY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.49, ALogP 5.8, HBA 3, HBD 2, PSA 65.2, QED 0.37
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: YCUPKVAZCJGIOV-LXOXETEGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 848.07, ALogP 0.13, HBA 11, HBD 12, PSA 276.65, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: OFADXNWQLHHILF-ZYNSIFMHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1390.61
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccc[nH]2)nc2ccccc12)c1ccccc1
InChIKey: OWBVUDHDOPMRCS-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 385.42, ALogP 3.87, HBA 4, HBD 2, PSA 84.08, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N
InChIKey: NKENBBIXEGPQLS-UFGQHTETSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of human neuraminidase 2 expressed in Escherichia coli using 4MU-NANA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 290.27, ALogP -3.1, HBA 7, HBD 6, PSA 162.34, QED 0.31
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccccc1C(=O)O
InChIKey: ARFOAPSJPOCBKG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 243.24, ALogP -0.44, HBA 4, HBD 4, PSA 133.34, QED 0.42
Compound (SMILES): CC1(C)C2CCC1(CS(=O)(=O)N=C(N)N)C(=O)C2
InChIKey: QUNACQFZAUTQJP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 273.36, ALogP -0.01, HBA 3, HBD 2, PSA 115.61, QED 0.55
Compound (SMILES): O=C1/C(=C(\O)CS(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)S(=O)(=O)N=C2Sc3cc([N+](=O)[O-])ccc3N12
InChIKey: LIVFZODFOBSWFM-NTCAYCPXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Ability to displace [3H]2-MeS-ADP from human Purinergic receptor P2Y12
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 598.58, ALogP 2.46, HBA 13, HBD 2, PSA 232.38, QED 0.18
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: IUBJRDXEGAYCQB-VZVVEHFOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 894.1, ALogP 0.47, HBA 11, HBD 10, PSA 298.53, QED 0.05
Compound (SMILES): CC(C)CC(NC(=O)[C@@H](O)c1ccccc1)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: YHYXECQHKRNMQM-PJHOLEHVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 755.87, ALogP 0.81, HBA 9, HBD 9, PSA 260.56, QED 0.08
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1.Cl
InChIKey: JUMYIBMBTDDLNG-OJERSXHUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: ZUZFUWRBEVPIHO-JOCHJYFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 510.57, ALogP 3.02, HBA 7, HBD 4, PSA 146.68, QED 0.26
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)c1ccccc1
InChIKey: RNBUDPAYILRZRF-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 410.47, ALogP 4.85, HBA 4, HBD 1, PSA 68.29, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(F)cc2)c1
InChIKey: FBPXLHRHDPRVOH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.91, ALogP 6.51, HBA 3, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCCC(C(F)(F)F)N2)cc(C)c1C
InChIKey: NPDSNURRYXESEZ-JINQPTGOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against binding of [125I]buserelin to human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 614.07, ALogP 7.07, HBA 7, HBD 3, PSA 109.26, QED 0.2
Compound (SMILES): CC(=O)O[C@H]1C[C@H](C2(C)CO2)[C@@H](OC(C)=O)c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@@H]2C=C1C(=O)O2
InChIKey: ZKPQWDXTJKFKDU-SZTWMKIDSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 460.48, ALogP 3, HBA 9, HBD 0, PSA 117.1, QED 0.38
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1F
InChIKey: JQTFXOHYNAIVNX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPAR delta (peroxisome proliferator-activated delta receptor)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 495.57, ALogP 6.44, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccccc1
InChIKey: UVECYBPHHXMFAN-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 402.48, ALogP 4.61, HBA 5, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: MZIXKXKPGPURRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Homo sapiens (human) PPARgamma
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.61, ALogP 6.69, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2cc3ccccc3o2)nc2ccccc12)c1ccccc1
InChIKey: ZLODJFMIOPIMTQ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 436.47, ALogP 5.29, HBA 5, HBD 1, PSA 81.43, QED 0.38
Compound (SMILES): COc1ccc(CCNC(C)=O)cc1
InChIKey: VIFWHZYHQSVJGD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 193.25, ALogP 1.37, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): N=C(N)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: FPWLIBVPLOBIHY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 289.18, ALogP 0.55, HBA 3, HBD 3, PSA 96.04, QED 0.24
Compound (SMILES): N=C(N)NS(=O)(=O)c1cccc(N)c1
InChIKey: IATWKSHAOXWZMQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 214.25, ALogP -0.56, HBA 4, HBD 4, PSA 122.06, QED 0.3
Compound (SMILES): N=C(N)NS(=O)(=O)c1cccc2ccccc12
InChIKey: FLNTWZZDTKZULN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 249.29, ALogP 1.01, HBA 3, HBD 3, PSA 96.04, QED 0.55
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: LOLZZGVVIXBCSY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Homo sapiens (human) PPARgamma
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.58, ALogP 6.3, HBA 6, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): Cl.N=C(N)N/N=C/c1ccc(Cl)cc1
InChIKey: MYGZIWITMJYYMP-NKPNRJPBSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching method
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 196.64, ALogP 1.16, HBA 2, HBD 3, PSA 74.26, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)NCCCCCN2CCC(c3c[nH]c4ccccc34)CC2)cc1
InChIKey: CBXCPBKAXMHRQS-DTQAZKPQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 471.69, ALogP 6.64, HBA 2, HBD 2, PSA 48.13, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: UQJVYIKVRHGDEB-OBGWFSINSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 491.68, ALogP 7.01, HBA 2, HBD 2, PSA 48.13, QED 0.19
Compound (SMILES): Cc1cccc(/C=C/C(=O)NCCCCCN2CCC(c3c[nH]c4ccccc34)CC2)c1
InChIKey: WACCPHQZIPTDFU-OUKQBFOZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.61, ALogP 5.66, HBA 2, HBD 2, PSA 48.13, QED 0.34
Compound (SMILES): Cc1[nH]c2ccc(O)cc2c1C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIKey: LISWCGNYNKBWAV-UXBLZVDNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 514.5, ALogP 6.67, HBA 3, HBD 3, PSA 68.36, QED 0.22
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccsc2)nc2ccccc12)c1ccccc1
InChIKey: MTIOIZSHSVNIRX-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.48, ALogP 4.61, HBA 5, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)NCCCCCN2CCC(c3c[nH]c4ccccc34)CC2)cc1
InChIKey: XKGRJLFRTKBNGI-OUKQBFOZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.59, ALogP 5.22, HBA 3, HBD 2, PSA 71.92, QED 0.35
Compound (SMILES): CCCN1CCc2cc3c(cc2[C@@H]1Cc1ccccc1)OCO3
InChIKey: SBYWPUOEYZOXNN-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]-SCH- 23390 binding to the rat striatal membranes
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 309.41, ALogP 3.97, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1ccccc1
InChIKey: ZSDYIUVQNWIAIS-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 430.89, ALogP 5.2, HBA 4, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2cccc(Cl)c2)nc2ccccc12)c1ccccc1
InChIKey: SDVMCAVDVDCPCS-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.89, ALogP 5.2, HBA 4, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): CC(C)Cc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: QEHZSWMEWAMTLL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 491.61, ALogP 6.55, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): COC(=O)[C@H](c1ccc2cc(Br)ccc2c1)[C@@H]1CCCN1.Cl
InChIKey: CILWLMBNWLKAGT-IDVLALEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency of inhibiting 10 pM [125I]RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 348.24, ALogP 3.61, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COC(=O)[C@@H](c1ccc2ccccc2c1)[C@H]1CCCN1.Cl
InChIKey: LNRRULQAAZSSON-RCPFAERMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency of inhibiting 10 pM [125I]RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 269.34, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: KQDLCLBSLPNBJJ-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 620.67, ALogP -0.07, HBA 10, HBD 7, PSA 241.4, QED 0.11
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(NC(=O)C2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: HIIARCLGNSUCSY-PMCHYTPCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 607.69, ALogP 3.01, HBA 8, HBD 4, PSA 166.99, QED 0.2
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(NC(=O)C2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CFJPGNXSPHQGHV-PMCHYTPCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 670.77, ALogP 2.08, HBA 9, HBD 5, PSA 203.93, QED 0.16
Compound (SMILES): NCC1(c2ccccc2)CC1F
InChIKey: UVDRNDBQMYYRKX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compound was evaluated for inhibition of Microbial tyramine oxidase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 165.21, ALogP 1.62, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): NNC(=O)C1(c2ccccc2)CC1F
InChIKey: ZTZUTTCYBMDDJH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compound was evaluated for inhibition of Microbial tyramine oxidase; irreversible
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 194.21, ALogP 0.66, HBA 2, HBD 2, PSA 55.12, QED 0.41
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccccn2)n1-c1ccccc1
InChIKey: ZFEZSJMAONMYBM-BUHFOSPRSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 325.37, ALogP 3.95, HBA 4, HBD 0, PSA 47.78, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(c3ccc(I)cc3)=NO2)cc1
InChIKey: FRWUUPSDYOUVPY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against the coagulation factor X
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 547.37, ALogP 3.74, HBA 5, HBD 2, PSA 110.85, QED 0.47
Compound (SMILES): CC(=O)N1C(=O)C(C)C2C1CCN2C(=O)OCc1ccccc1
InChIKey: GLWBEGURQKCXAV-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Concentration required to inhibit Human cytomegalo virus(HCMV) protease activity measured by pNA assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.36, ALogP 1.79, HBA 4, HBD 0, PSA 66.92, QED 0.83
Compound (SMILES): CC(C)CC(NC(=O)C(O)c1ccccc1OCc1ccccc1)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: PWPRJULDDIAIAE-UKERYUBXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 861.99, ALogP 2.39, HBA 10, HBD 9, PSA 269.79, QED 0.06
Compound (SMILES): CC(C)CC(NC(=O)C(O)c1cccc(Oc2ccccc2)c1)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: FYWDUHSNTSMNLW-CUKBHFIPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 847.96, ALogP 2.6, HBA 10, HBD 9, PSA 269.79, QED 0.06
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCC[C@H]2C(=O)NCC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1
InChIKey: KOPXGBKOHRIJPG-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 565.63, ALogP -0.43, HBA 7, HBD 5, PSA 223.22, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1
InChIKey: ONZVTUMZHXUDKW-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 619.69, ALogP -0.58, HBA 8, HBD 7, PSA 260.69, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1
InChIKey: VZTIZDDGTVCZSD-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 605.66, ALogP -0.97, HBA 8, HBD 7, PSA 260.69, QED 0.1
Compound (SMILES): COC(=N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: ZJRWIAWSSUDVKB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 307.38, ALogP 1.77, HBA 5, HBD 2, PSA 82.49, QED 0.67
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccccc1
InChIKey: HXTWSUUUZOHRDK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 2226 nM (pChEMBL 5.650000095367432)
Descriptors: MW 397.43, ALogP 3.94, HBA 5, HBD 1, PSA 81.18, QED 0.52
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1
InChIKey: AXGGNIBMTMOUTC-VHEBQXMUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 361.43, ALogP 3.03, HBA 7, HBD 2, PSA 107.21, QED 0.48
Compound (SMILES): COc1ccc2c(C(=O)Nc3ccccc3)cc(-c3ccccc3)nc2c1
InChIKey: HPFJPWCIWYYUNO-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 1671 nM (pChEMBL 5.78000020980835)
Descriptors: MW 354.41, ALogP 5.16, HBA 3, HBD 1, PSA 51.22, QED 0.55