lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1
InChIKey: QQZFPVUEXCTKSA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.5, ALogP 5.96, HBA 5, HBD 2, PSA 53.08, QED 0.41
Compound (SMILES): CCN(C(=O)C1=C(C(=O)NCc2ccc(C(=N)N)cc2)CCC1)c1ccccc1
InChIKey: JBQXKYODEYMILT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.49, ALogP 3.12, HBA 3, HBD 3, PSA 99.28, QED 0.5
Compound (SMILES): COc1cc2nc(N3CCC(N4C(=O)CC(C5CCCCC5)CC4=O)CC3)nc(N)c2cc1OC
InChIKey: KRNDXGQFFVCORH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Compound was tested for its affinity to bind with Neuropeptide Y receptor type 5
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 481.6, ALogP 3.54, HBA 8, HBD 1, PSA 110.88, QED 0.65
Compound (SMILES): CC(C)CCCC(C)CCCC(C)N1CCCCC1
InChIKey: BCRHBIZBPIKPKE-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 267.5, ALogP 5.49, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1F
InChIKey: SMCVNWSJNRMLDR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 408.48, ALogP 3.12, HBA 3, HBD 3, PSA 99.28, QED 0.48
Compound (SMILES): CC(CO)C1CCN(Cc2ccccc2)CC1
InChIKey: OHKSHQLCHROOSK-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 233.35, ALogP 2.53, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(C)CCCC(C)CCCC(C)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: YSACNAXEZHCMEQ-MEPSBQSWSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase enzyme obtained from rat liver
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.65, ALogP 6.13, HBA 2, HBD 1, PSA 23.47, QED 0.53
Compound (SMILES): CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1cccc(OC)c1
InChIKey: BIFBYADJZPNSBE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 420.51, ALogP 2.98, HBA 4, HBD 3, PSA 108.51, QED 0.45
Compound (SMILES): CN(C[C@H]1CC[C@H](CNS(=O)(=O)c2cccc3ccccc23)CC1)c1nc(N)c2ccccc2n1
InChIKey: DNRKEYRKRDWWJT-MXVIHJGJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.65, ALogP 4.59, HBA 6, HBD 2, PSA 101.21, QED 0.39
Compound (SMILES): CCCCCCCCCCCCC(=O)N1CCC(C(C)CO)CC1
InChIKey: PCVCTCCMKYNZFT-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.56, ALogP 5.16, HBA 2, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): CCCCCCCCCCCC(=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: HAAFPJPFMNRFMB-VVSUKSJXSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 365.6, ALogP 5.55, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CCCCCCCCCCCCN1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: NIGRKYJRTIZDFW-CWBXHPNXSA-N
Target: Delta(14)-sterol reductase (SINGLE PROTEIN), Zea mays
UniProt: B4FS76
Assay: Inhibition of Zea mays (maize) microsomal delta 8,14-steroid 14-reductase using delta 8,14-cholestadienol as substrate after 90 min by GC analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 351.62, ALogP 6.03, HBA 2, HBD 1, PSA 23.47, QED 0.46
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC(C)N1CCC(O)CC1
InChIKey: RYRYNUFQAZUZQB-CXUHLZMHSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.47, ALogP 4.3, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CC(C)CCCC(C)CCCC(C)N1CCC(O)CC1
InChIKey: QKMDKOSXSYBOJC-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.5, ALogP 4.46, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)Nc3cccc(Sc4ccccc4N)c3)c2)CC1
InChIKey: CZYLHNGDDNBPEJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 789.87, ALogP 8.44, HBA 8, HBD 4, PSA 119.8, QED 0.07
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)Nc3cccc(Sc4ccccc4[N+](=O)[O-])c3)c2)CC1
InChIKey: BEUUFEHYIXAHOU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 819.85, ALogP 8.76, HBA 9, HBD 3, PSA 136.92, QED 0.05
Compound (SMILES): CCc1nc(-c2ccc(OC)cc2)[nH]c1-c1ccncc1
InChIKey: MYKGURNPAUBQLJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 279.34, ALogP 3.71, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): Cc1nc(-c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)[nH]3)cc2)no1
InChIKey: GYOHFDYQZHUEBP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 397.41, ALogP 5.3, HBA 5, HBD 1, PSA 80.49, QED 0.44
Compound (SMILES): CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1OC
InChIKey: VETCZJKUAKLERV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.51, ALogP 2.98, HBA 4, HBD 3, PSA 108.51, QED 0.45
Compound (SMILES): CC(C)Sc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: CNFLHWVYIFARIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 320.48, ALogP 4.79, HBA 4, HBD 1, PSA 45.75, QED 0.83
Compound (SMILES): CCCCCCCCCCCCN1CCC(O)CC1
InChIKey: QVWOKZAKXLGMOQ-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 269.47, ALogP 4.36, HBA 2, HBD 1, PSA 23.47, QED 0.56
Compound (SMILES): CC1Cc2ccccc2N1C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FALYIDUHLHVLSL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 402.5, ALogP 2.9, HBA 3, HBD 3, PSA 99.28, QED 0.53
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)Nc3ccccc3)c2)CC1
InChIKey: GVMNIWVLFUQINH-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 666.69, ALogP 6.7, HBA 6, HBD 3, PSA 93.78, QED 0.17
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)NCC3CCCO3)c2)CC1
InChIKey: OMLUGSYGNDVARF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 646.65, ALogP 4.58, HBA 7, HBD 3, PSA 103.01, QED 0.29
Compound (SMILES): CCSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZQLRNXSQXQGVBK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 306.46, ALogP 4.41, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: YMIKAQYPFQWUEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 292.43, ALogP 4.02, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1ccc(OC)cc1
InChIKey: LSYLYSCUWKYKFK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 420.51, ALogP 2.98, HBA 4, HBD 3, PSA 108.51, QED 0.45
Compound (SMILES): COC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: DNJLISQLMWIPEU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory activity against Tritiated [3H]- mepyramine binding to histamine H1 receptor in guinea pig cerebral cortex
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 495.57, ALogP 5.17, HBA 5, HBD 1, PSA 59, QED 0.33
Compound (SMILES): N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: FRYULLIZUDQONW-IMJSIDKUSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 150000 nM (pChEMBL 3.819999933242798)
Descriptors: MW 248.19, ALogP -2.17, HBA 5, HBD 5, PSA 167.02, QED 0.34
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1
InChIKey: UBERBWMJABNLAS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 342.4, ALogP 5.13, HBA 5, HBD 2, PSA 59.07, QED 0.53
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@@H](NCC(=O)O)C2CCCCC2)cc1
InChIKey: DKWNMCUOEDMMIN-HKUYNNGSSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50 values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed., John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 429.52, ALogP 0.81, HBA 5, HBD 5, PSA 148.61, QED 0.29
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC(C)N1CCCC(O)C1
InChIKey: SSSDYALKOWZXIN-MHWRWJLKSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.47, ALogP 4.3, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCCCNC(=O)c1ccc(N2N=C(C)CC2=O)cc1
InChIKey: GOLMTWRIQNXZGK-QFIPXVFZSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck SH2-domain in ELISA
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 559.52, ALogP 1.25, HBA 7, HBD 5, PSA 186.73, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2CCC=C2C(=O)N2CCc3ccccc32)cc1
InChIKey: HVBXHMNOIAHTEY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 388.47, ALogP 2.51, HBA 3, HBD 3, PSA 99.28, QED 0.54
Compound (SMILES): CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1C
InChIKey: NJGPDQLGDYYKHI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.51, ALogP 3.28, HBA 3, HBD 3, PSA 99.28, QED 0.49
Compound (SMILES): CC1(C)CC(=O)c2c(SSc3nccs3)sc(-c3cc[nH]n3)c2C1
InChIKey: AYVAVBFBOCMUHW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 393.58, ALogP 5.55, HBA 7, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: WGWRMJSTSKBWJG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory activity against Tritiated [3H]- mepyramine binding to histamine H1 receptor in guinea pig cerebral cortex
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 473.61, ALogP 5.31, HBA 5, HBD 1, PSA 59, QED 0.32
Compound (SMILES): CC(C)CCCC(C)CCCC(C)N1CCCC(O)C1
InChIKey: LPESSEOHEOEPGH-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.5, ALogP 4.46, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCCCNC(=O)c1c2ccccc2nc2cc(O)cc(O)c12
InChIKey: HGIZLXNDEHKABI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck SH2-domain in ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 756.66, ALogP 3.29, HBA 11, HBD 8, PSA 257.85, QED 0.04
Compound (SMILES): CCCCCCCCCCCCN1CCC(C(C)CO)CC1
InChIKey: HUCQABKJUGPSFW-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 311.55, ALogP 5.25, HBA 2, HBD 1, PSA 23.47, QED 0.47
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 339.51, ALogP 4.11, HBA 6, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CSc1sc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZKLWVDUGOUOSQY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 309.48, ALogP 4.75, HBA 5, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(Cl)c(Cl)c3)c[nH]c2n1
InChIKey: MPZHQRSLIZAXJT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii (pc) Dihydrofolate reductase
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.19, ALogP 3.04, HBA 5, HBD 4, PSA 105.64, QED 0.59
Compound (SMILES): c1ccc(Nc2nc(Nc3ccc(C4CCCCC4)cc3)nc3ccccc23)cc1
InChIKey: VAORNAVWFSQFQY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.52, ALogP 7.16, HBA 4, HBD 2, PSA 49.84, QED 0.38
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC(C)N1CCCCC1
InChIKey: WOVQHYQAJNBCIA-SFQUDFHCSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.47, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2nc(-c3ccnc4ccccc34)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: XOGKVXYRPWKCIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 390.42, ALogP 5.97, HBA 3, HBD 1, PSA 65.36, QED 0.41
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNCc2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1
InChIKey: RAXITVOBPBHKDQ-YHBQERECSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to NPY5 receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 472.65, ALogP 5.87, HBA 3, HBD 2, PSA 58.2, QED 0.34
Compound (SMILES): C[C@@H]1[C@@H](O)CC[C@]2(C)CN(Cc3ccccc3)CC[C@@H]12
InChIKey: WOBWPNVQJOHAFG-LEUOFYLZSA-N
Target: Sterol-8,7-isomerase (SINGLE PROTEIN), Zea mays
UniProt: Q2TU57
Assay: Inhibition of Zea mays (maize) delta8,delta7-sterol isomerase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 273.42, ALogP 3.31, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(=O)NC[C@H]1CC[C@H](Nc2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1
InChIKey: WENHEKPPTKYAGG-RUCARUNLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 423.95, ALogP 5.13, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1cc(OC)cc(OC)c1
InChIKey: ZYNLHKRATRATAC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 450.54, ALogP 2.99, HBA 5, HBD 3, PSA 117.74, QED 0.4
Compound (SMILES): Nc1nc(NCc2cccc(CNS(=O)(=O)c3cccc4ccccc34)c2)nc2ccccc12
InChIKey: BROYSXPFKABMKX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 469.57, ALogP 4.46, HBA 6, HBD 3, PSA 110, QED 0.32
Compound (SMILES): Nc1nc(NCC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
InChIKey: BZFSXCDMICUCTC-MXVIHJGJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 489.65, ALogP 4.95, HBA 6, HBD 3, PSA 110, QED 0.32
Compound (SMILES): Clc1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1Cl
InChIKey: JOUBBDJXIBWDLM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 381.27, ALogP 6.42, HBA 4, HBD 2, PSA 49.84, QED 0.43
Compound (SMILES): CC(=O)N(C)C[C@H]1CC[C@H](Nc2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1
InChIKey: HRZKIUFUBIPCLU-IRJFHVNHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 437.98, ALogP 5.48, HBA 5, HBD 2, PSA 70.15, QED 0.53
Compound (SMILES): CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1cccc(Cl)c1
InChIKey: BNBLNZMGTSOULS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 424.93, ALogP 3.63, HBA 3, HBD 3, PSA 99.28, QED 0.47
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: MMWCIQZXVOZEGG-XJTPDSDZSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WN95
Assay: Binding affinity against Inositol 1,4,5-trisphosphate receptor on bovine adrenal cortex microsomes.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.09, ALogP -3.48, HBA 9, HBD 9, PSA 260.97, QED 0.19
Compound (SMILES): CN(C[C@H]1CC[C@H](Nc2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1)C(=O)c1ccccc1
InChIKey: HJIJTYZXAAPNKP-LSNLESRRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 500.05, ALogP 6.77, HBA 5, HBD 2, PSA 70.15, QED 0.29
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1F
InChIKey: DQKWTOBKSULEKU-UZAAGFTCSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WN95
Assay: Binding affinity against Inositol 1,4,5-trisphosphate receptor on bovine adrenal cortex microsomes.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.08, ALogP -2.51, HBA 8, HBD 8, PSA 240.74, QED 0.21
Compound (SMILES): CN(C)S(=O)(=O)Cc1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1
InChIKey: UTIXWCYZIWQAAW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 433.54, ALogP 4.51, HBA 6, HBD 2, PSA 87.22, QED 0.45
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3ccccn3)c2C1
InChIKey: MZGKIGRVCYKVPS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 333.48, ALogP 4.05, HBA 5, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): COc1ccc(OC)c(N(C(=O)C2=CCCC2C(=O)NCc2ccc(C(=N)N)cc2)C2CCCCC2)c1
InChIKey: XSKUIRFHGKBSIY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 504.63, ALogP 4.31, HBA 5, HBD 3, PSA 117.74, QED 0.35
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2CCC=C2C(=O)NCc2ccccc2)cc1
InChIKey: BCFJZTZZPBLZFJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for the inhibition of thrombin
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.46, ALogP 2.24, HBA 3, HBD 4, PSA 108.07, QED 0.44
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2CCC=C2C(=O)Nc2ccccc2)cc1
InChIKey: PJEBPBYKRIOZCA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for the inhibition of thrombin
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 362.43, ALogP 2.56, HBA 3, HBD 4, PSA 108.07, QED 0.47
Compound (SMILES): CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc(Nc3ccccc3)c3ccccc3n2)CC1
InChIKey: PNNRKONAXBDINP-SAABIXHNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.56, ALogP 3.89, HBA 6, HBD 3, PSA 96.01, QED 0.53
Compound (SMILES): CCOP(=O)(Cc1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1)OCC
InChIKey: WWXDOAVTZMDWIQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 462.49, ALogP 6.88, HBA 7, HBD 2, PSA 85.37, QED 0.25
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1CCC(CNCc2ccc3ccccc3c2)CC1
InChIKey: LVLYSULVZNBICE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Compound was tested for its affinity to bind with Neuropeptide Y receptor type 5
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.6, ALogP 5.18, HBA 3, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): COc1cc2nc(N3CCC(N4Cc5ccccc5C4=O)CC3)nc(N)c2cc1OC
InChIKey: OSRRPTBTPCDISS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Compound was tested for its affinity to bind with Neuropeptide Y receptor type 5
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.49, ALogP 2.85, HBA 7, HBD 1, PSA 93.81, QED 0.69
Compound (SMILES): CCS(=O)(=O)Cc1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1
InChIKey: HSBQQKLIJIUDFS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 418.52, ALogP 5.05, HBA 6, HBD 2, PSA 83.98, QED 0.44
Compound (SMILES): Nc1nc(N[C@H]2CCCC[C@H]2NS(=O)(=O)c2cccc3ccccc23)nc2ccccc12
InChIKey: BZOQBKLUIVOIDA-LEWJYISDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 447.56, ALogP 4.07, HBA 6, HBD 3, PSA 110, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv11.1
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): Nc1nc(N[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
InChIKey: UBXIONVVXZONJI-UAPYVXQJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.59, ALogP 4.31, HBA 6, HBD 3, PSA 110, QED 0.39
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: JAQUASYNZVUNQP-USXIJHARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibitory potency against Opioid receptor mu 1 in mouse vas deferens assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: WHBIGIKBNXZKFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against wild-type reverse transcriptase of HIV-1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 456.57, ALogP 2.72, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): N/C(=N/O)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)C(c4ccccc4)c4ccccc4)CC(=O)N32)CC1
InChIKey: HODVUVVTXDCCTR-ZEQRLZLVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 568.7, ALogP 1.31, HBA 6, HBD 3, PSA 148.64, QED 0.2
Compound (SMILES): N/C(=N/O)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)CC(c4ccccc4)c4ccccc4)CC(=O)N32)CC1
InChIKey: WDPBOQXWFASNDH-AHWVRZQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 582.73, ALogP 1.36, HBA 6, HBD 3, PSA 148.64, QED 0.18
Compound (SMILES): Cc1ccc(OC(C)(C)[C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)c([N+](=O)[O-])c1
InChIKey: VGBBXLWOWUXXFE-GWLGBLMRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human Thromboxane A2 synthase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 470.52, ALogP 5, HBA 7, HBD 1, PSA 121.02, QED 0.29
Compound (SMILES): CCCCN1CCCN(c2nc3ccccc3n2CCOCC)CC1
InChIKey: KVGVEPAVXJHHOX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 344.5, ALogP 3.39, HBA 5, HBD 0, PSA 33.53, QED 0.69
Compound (SMILES): CCCCCCn1cncc1[C@H]1OC(C)(C)OC[C@H]1C/C=C\CCC(=O)O
InChIKey: MTANWVRJLLYROD-NCPUXXIWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human Thromboxane A2 synthase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.51, ALogP 4.71, HBA 5, HBD 1, PSA 73.58, QED 0.45
Compound (SMILES): O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(OCc2ccccc2)c1
InChIKey: CSXNPJKDZKLDET-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 382.42, ALogP 1.67, HBA 6, HBD 2, PSA 93.55, QED 0.55
Compound (SMILES): O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1
InChIKey: SPJAGILXQBHHSZ-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 276.29, ALogP 0.09, HBA 5, HBD 2, PSA 84.32, QED 0.73
Compound (SMILES): Nc1nc(NCCCCCCCCNS(=O)(=O)c2cccc3ccccc23)nc2ccccc12
InChIKey: SHFJSPQAKXBQMD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 477.63, ALogP 5.1, HBA 6, HBD 3, PSA 110, QED 0.25
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2=CCCC2C(=O)N2CCc3ccccc32)cc1
InChIKey: CFYCIRYGCWTVNU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 388.47, ALogP 2.51, HBA 3, HBD 3, PSA 99.28, QED 0.54
Compound (SMILES): CCOCCn1c(N2CCN(Cc3ccccc3)CC2)nc2ccccc21
InChIKey: GEDWDORUFBMJEJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 364.49, ALogP 3.4, HBA 5, HBD 0, PSA 33.53, QED 0.6
Compound (SMILES): CCOCCn1c(N2CCN(c3ccccc3)CC2)nc2ccccc21
InChIKey: WGCQVRFUCHDMLS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 3.4, HBA 5, HBD 0, PSA 33.53, QED 0.64
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)NCc3ccccc3)c2)CC1
InChIKey: VTXVBCLFHOUOJX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 652.66, ALogP 5.6, HBA 6, HBD 3, PSA 93.78, QED 0.22
Compound (SMILES): CC1(C)OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccs2)O1
InChIKey: IPRRYNRVTYZLSE-OVJPTDFGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human Thromboxane A2 synthase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 310.42, ALogP 4, HBA 4, HBD 1, PSA 55.76, QED 0.81
Compound (SMILES): CC1(C)OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cncs2)O1
InChIKey: BGFDWJXRWQZMQY-RXFDVUBGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of human Thromboxane A2 synthase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 311.4, ALogP 3.39, HBA 5, HBD 1, PSA 68.65, QED 0.82
Compound (SMILES): [N-]=[N+]=NC[C@@H]1CN(n2cccc2)C(=O)O1
InChIKey: RJURJCGAHMMGOY-SSDOTTSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 207.19, ALogP 1.26, HBA 4, HBD 0, PSA 83.23, QED 0.42
Compound (SMILES): O=C1O[C@@H](CO)CN1n1cccc1
InChIKey: SITMGBVDSOSSTH-SSDOTTSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 182.18, ALogP -0.06, HBA 4, HBD 1, PSA 54.7, QED 0.7
Compound (SMILES): CCCN1CCCN(c2nc3ccccc3n2CCOCC)CC1
InChIKey: FYCVRXDLYQVHNU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 330.48, ALogP 2.99, HBA 5, HBD 0, PSA 33.53, QED 0.73
Compound (SMILES): CCOCCn1c(N2CCCNCC2)nc2ccccc21
InChIKey: KCCFLPBATGOEJM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 288.39, ALogP 1.87, HBA 5, HBD 1, PSA 42.32, QED 0.85
Compound (SMILES): NC[C@@H]1CN(n2cccc2)C(=O)O1
InChIKey: OZSRSVNLPCHFKO-SSDOTTSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase A (MAO-A) compared to toloxatone
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 181.19, ALogP -0.1, HBA 4, HBD 1, PSA 60.49, QED 0.69
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O
InChIKey: KGIJOOYOSFUGPC-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 320.47, ALogP 5.19, HBA 2, HBD 2, PSA 57.53, QED 0.26
Compound (SMILES): CCC(CC)CC(=O)c1c(C(=O)OC)c(-c2ccc(OC)c(OC)c2)c2c(OC)c(OC)c(OC)cc2c1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JZMLLQLRGKNWRO-ZXJGXYFMSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro Inhibition of apical sodium-dependent bile acid transporter by measuring the uptake of [3H]taurocholate in hamster ileal ring
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 716.73, ALogP 3.62, HBA 14, HBD 4, PSA 205.97, QED 0.13
Compound (SMILES): Nc1nc(NCCCCCCNS(=O)(=O)c2cccc3ccccc23)nc2ccccc12
InChIKey: RAWXKZPWRXQRSI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 449.58, ALogP 4.32, HBA 6, HBD 3, PSA 110, QED 0.31
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)NCCc3ccccc3)c2)CC1
InChIKey: WPKQFXOCTRROEM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 666.69, ALogP 5.64, HBA 6, HBD 3, PSA 93.78, QED 0.21
Compound (SMILES): CCCCCCCNC(=O)CCCC(=O)Nc1cccc(Sc2ccc(Br)cc2NC(=O)CCN2CCN(C)CC2)c1
InChIKey: YZWJBHHLLMYKKH-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 660.72, ALogP 6.37, HBA 6, HBD 3, PSA 93.78, QED 0.17
Compound (SMILES): CN1CCN(c2nc3ccccc3n2CCOCCO)CC1
InChIKey: MCTIRNMJFQEXAI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 304.39, ALogP 0.8, HBA 6, HBD 1, PSA 53.76, QED 0.8
Compound (SMILES): C=COCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: LLPDWIDIGAVASO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 286.38, ALogP 1.95, HBA 5, HBD 0, PSA 33.53, QED 0.62
Compound (SMILES): COCCn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: PWLJEHLKJVWDPF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 274.37, ALogP 1.43, HBA 5, HBD 0, PSA 33.53, QED 0.84
Compound (SMILES): N/C(=N/O)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(C(=O)CC(c4ccccc4)c4ccccc4)CC(=O)N32)CC1
InChIKey: SZZYTUAJYSJNAP-AHWVRZQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 546.67, ALogP 1.94, HBA 5, HBD 3, PSA 131.57, QED 0.21
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)NCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c2)CC1
InChIKey: IONJJIDMPXPECU-KGGVVWLGSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 710.78, ALogP 6.62, HBA 6, HBD 3, PSA 93.78, QED 0.22
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)NC(c3ccccc3)c3ccccc3)c2)CC1
InChIKey: QMOQJOJQHDGNAC-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 728.76, ALogP 7.19, HBA 6, HBD 3, PSA 93.78, QED 0.13
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)NCC3CCCCC3)c2)CC1
InChIKey: SPWXVBHPNBMVMF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 658.71, ALogP 5.98, HBA 6, HBD 3, PSA 93.78, QED 0.25
Compound (SMILES): Cc1cccnc1C1=CCN(C)CC1
InChIKey: PBTQEIWIXICWQO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin from calf cerebral cortex alpha-1 adrenergic receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 188.27, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CN1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIKey: OODJRKVCGNBMRA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 306.41, ALogP 2.84, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): CN1CCN(c2nc3ccccc3n2-c2ccccc2)CC1
InChIKey: KAKYAOVIGPGMHO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 292.39, ALogP 2.78, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): CCCC(C)Cn1c(N2CCN(C)CC2)nc2ccccc21
InChIKey: RWNJBMLYITZOSP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 300.45, ALogP 3.22, HBA 4, HBD 0, PSA 24.3, QED 0.85
Compound (SMILES): [N-]=[N+]=NC1C(N)C(OCc2ccccc2)OC(CO)C1OCc1ccccc1
InChIKey: RTWCSZRCSZJIRN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration required to inhibit hydrolytic activity of recombinant HIV-1 PR (human immunodeficiency virus protease)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.44, ALogP 2.51, HBA 6, HBD 2, PSA 122.7, QED 0.41
Compound (SMILES): NC1C(OCc2ccccc2)OC(COC(=O)Nc2ccccc2)C(OCc2ccccc2)C1N
InChIKey: NTQJVHGLALEUBV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration required to inhibit hydrolytic activity of recombinant HIV-1 PR (human immunodeficiency virus protease)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.56, ALogP 3.42, HBA 7, HBD 3, PSA 118.06, QED 0.43
Compound (SMILES): O=c1c2ccccc2c(S(=O)(=O)c2ccccc2)c(O)n1Cc1ccccc1
InChIKey: HCLDEAKINXYGOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.45, ALogP 3.59, HBA 5, HBD 1, PSA 76.37, QED 0.58
Compound (SMILES): CCn1nccc1-c1ccccc1NCC1=NCCN1
InChIKey: ITCCBDZCYYRNQI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 269.35, ALogP 1.98, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): CCOCCn1c(N2CCCN(CC)CC2)nc2ccccc21
InChIKey: BZVLDHBAVGTEJA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 316.45, ALogP 2.6, HBA 5, HBD 0, PSA 33.53, QED 0.77
Compound (SMILES): CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21
InChIKey: KBUZBQVCBVDWKX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 302.42, ALogP 2.21, HBA 5, HBD 0, PSA 33.53, QED 0.79
Compound (SMILES): Cn1cccc1-c1ccccc1NCC1=NCCN1
InChIKey: XSSNKDIFQCVNLK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 254.34, ALogP 2.11, HBA 4, HBD 2, PSA 41.35, QED 0.88
Compound (SMILES): c1ccc(-c2cn[nH]c2)c(NCC2=NCCN2)c1
InChIKey: KCZJGPLQOLDCRP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 241.3, ALogP 1.49, HBA 4, HBD 3, PSA 65.1, QED 0.76
Compound (SMILES): CCC(CC)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: UILMIVAJXMGTOK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.91, ALogP 5.56, HBA 3, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O
InChIKey: JGYVZUCCBOVDJE-MJGOQNOKSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Compound was evaluated for its blocking effect against N-methyl-D-aspartate glutamate receptor 2B
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 359.4, ALogP 2.31, HBA 5, HBD 3, PSA 73.16, QED 0.77
Compound (SMILES): N=C(N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)CC1
InChIKey: NXKPMCXFQXIAPR-PMACEKPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of amidolytic activity of thrombin
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 454.58, ALogP 0.54, HBA 4, HBD 3, PSA 122.83, QED 0.43