lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cc(Cl)cc(Cl)c1
InChIKey: BVVYFGNETCYNNY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 356.3, ALogP 4.11, HBA 2, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): Cc1ccccc1N1CCN(CCN2CCCCCC2)C1=O
InChIKey: DEWALVCCVMLGFD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.43, ALogP 3.11, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(CCN3CCCCCC3)C2=O)c1
InChIKey: MQISIMYBHGTURV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.43, ALogP 3.11, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
InChIKey: NVRXTLZYXZNATH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.37, ALogP 3.07, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: OINCRSHJNMRVSX-YRNVUSSQSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl T315I mutant by liquid scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 471.54, ALogP 5.03, HBA 7, HBD 4, PSA 116.24, QED 0.17
Compound (SMILES): CCCCc1cnc(C(CCCO)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: IZKNYADXWAWXCN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 237.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 406.53, ALogP 5.22, HBA 3, HBD 3, PSA 86.21, QED 0.41
Compound (SMILES): c1ccc(-c2ccc(OCCNCC3COC(c4ccccc4)(c4ccccc4)O3)cc2)cc1
InChIKey: FBYVWPPEENYVFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.57, ALogP 5.64, HBA 4, HBD 1, PSA 39.72, QED 0.33
Compound (SMILES): c1ccc(-c2cccc(OCCNCC3COC(c4ccccc4)(c4ccccc4)O3)c2)cc1
InChIKey: YMKDCAYLGKAORC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa cells
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 451.57, ALogP 5.64, HBA 4, HBD 1, PSA 39.72, QED 0.33
Compound (SMILES): c1ccc(-c2ccccc2OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: QTXPSJZUMKDMGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa cells
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 451.57, ALogP 5.64, HBA 4, HBD 1, PSA 39.72, QED 0.33
Compound (SMILES): CC(C)Oc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: RBDSAWBTGMXGTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa cells
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 433.55, ALogP 4.76, HBA 5, HBD 1, PSA 48.95, QED 0.47
Compound (SMILES): Cc1ccc(N2CCN(CCN3CCCCCC3)C2=O)cc1
InChIKey: INKAJKATDMQGKQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 301.43, ALogP 3.11, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): COc1cccc(N2CCN(CCN3CCCCCC3)C2=O)c1
InChIKey: ULMBXLAVXIEGRS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 317.43, ALogP 2.81, HBA 3, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cccc(C(F)(F)F)c1
InChIKey: GPOXSHFDBBJUJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 355.4, ALogP 3.82, HBA 2, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccccc1
InChIKey: NBYFBVZSSQUNTB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 287.41, ALogP 2.8, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cccc(F)c1
InChIKey: HLJDGDVDXPMCOC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 305.4, ALogP 2.94, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccc(F)cc1
InChIKey: XNCGQUVERWAFRR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 305.4, ALogP 2.94, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CCC(CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: LWANFAFTTOKZAX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 417.52, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.39
Compound (SMILES): COc1ccc2[nH]n(CC3(C)NC(=O)NC3=O)c(=O)c2c1
InChIKey: PIEMRKVLYXWKFP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 290.28, ALogP -0.06, HBA 5, HBD 3, PSA 105.22, QED 0.69
Compound (SMILES): CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: CXXVJZRGOOIVOD-SANMLTNESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.76, ALogP 4.61, HBA 7, HBD 0, PSA 88.1, QED 0.49
Compound (SMILES): CCOc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: CLADBLWFXVASRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa cells
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 419.52, ALogP 4.37, HBA 5, HBD 1, PSA 48.95, QED 0.49
Compound (SMILES): COc1cc(OC)cc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)c1
InChIKey: IWORSPYCCXFFAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.52, ALogP 3.99, HBA 6, HBD 1, PSA 58.18, QED 0.49
Compound (SMILES): COc1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)cc1OC
InChIKey: NTHBZKNEJJJYGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa cells
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 435.52, ALogP 3.99, HBA 6, HBD 1, PSA 58.18, QED 0.49
Compound (SMILES): COc1cccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)c1OC
InChIKey: JFRSZDORAGVQRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa cells
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 435.52, ALogP 3.99, HBA 6, HBD 1, PSA 58.18, QED 0.49
Compound (SMILES): CCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: YVOORFIEOOKETM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.28, ALogP 3.99, HBA 3, HBD 0, PSA 49.57, QED 0.86
Compound (SMILES): CCCc1cc(-c2ccccc2)nc(C#N)n1
InChIKey: IUPDRSKJKKTVKP-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.28, ALogP 2.97, HBA 3, HBD 0, PSA 49.57, QED 0.8
Compound (SMILES): CCCc1cc(-c2ccccc2C(F)(F)F)nc(C#N)n1
InChIKey: IJNQZOFEOIIHFT-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.28, ALogP 3.99, HBA 3, HBD 0, PSA 49.57, QED 0.86
Compound (SMILES): CCCc1cc(-c2ccc(C(F)(F)F)cc2)nc(C#N)n1
InChIKey: YAQSQYLEPKUMCU-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.28, ALogP 3.99, HBA 3, HBD 0, PSA 49.57, QED 0.86
Compound (SMILES): CCCc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)nc(C#N)n1
InChIKey: AKJKYYDGUADZBI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.72, ALogP 4.64, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)c(F)c(OCC)c1
InChIKey: HLJJIAHWHFVNJB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.49, ALogP 4.84, HBA 6, HBD 1, PSA 59.76, QED 0.57
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)c(F)cc1OCCO
InChIKey: FPAGTDZCHLDYCL-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.49, ALogP 3.81, HBA 7, HBD 2, PSA 79.99, QED 0.54
Compound (SMILES): CC(C)Oc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC(C)C)c1
InChIKey: CXPKYGRXQJDDNM-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 5.48, HBA 6, HBD 1, PSA 59.76, QED 0.52
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NC(=O)C5CCC5)ccc4o3)CC2)ccc1OC
InChIKey: YTIWDXUZCLTCIF-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of SST14 from human recombinant SST1 receptor
Measurement: Ki = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 478.59, ALogP 5.05, HBA 7, HBD 2, PSA 88.86, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1ccc(-c2ccnc(N)n2)s1)C(N)=O
InChIKey: RVSXZFNWIKKCIQ-JCYYIGJDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of ARC583 from ROCK2
Measurement: Kd < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 887.13, ALogP -0.65, HBA 13, HBD 14, PSA 390.21, QED 0.02
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIKey: FVIWEOUHYRAQKY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-3-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 271.71, ALogP 2.45, HBA 5, HBD 0, PSA 48.53, QED 0.49
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: YYKAPLBODOAMOB-RLRPEEDVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 502.66, ALogP 5.84, HBA 5, HBD 1, PSA 76.13, QED 0.31
Compound (SMILES): Cc1nc(-c2cnccn2)sc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: ZJQRCBHYKYNYON-UEBLJOKOSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei Cathepsin B-like protease after 5 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.64, ALogP 4.63, HBA 7, HBD 1, PSA 101.91, QED 0.36
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2ccccc2)no1
InChIKey: YXUCVBFMUXLRDL-AWXSUDRSSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei Cathepsin B-like protease after 5 mins
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.57, ALogP 5.06, HBA 5, HBD 1, PSA 89.27, QED 0.37
Compound (SMILES): c1ccc(-c2n[nH]c(-c3ccncc3)n2)nc1
InChIKey: WOFXUCJTFGKKIF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1F
InChIKey: WCUAFHYQNZBNRN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.97, ALogP 3.74, HBA 7, HBD 2, PSA 110.69, QED 0.53
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5ccccc5)ccc4o3)CC2)ccc1OC
InChIKey: FPAJMJGGDZGJPZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 536.65, ALogP 5.11, HBA 8, HBD 2, PSA 105.93, QED 0.29
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)cc(OCC)c1-n1cccc1
InChIKey: NYMPDEKHLLUZPU-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 567.71, ALogP 4.74, HBA 9, HBD 1, PSA 102.07, QED 0.28
Compound (SMILES): Clc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIKey: VVBYXJYBLBPAEN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-3-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 292.13, ALogP 2.8, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2ccncc2)no1
InChIKey: DWVNKZJYXAUGJZ-LXKWBGADSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei Cathepsin B-like protease after 5 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.55, ALogP 4.46, HBA 6, HBD 1, PSA 102.16, QED 0.39
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2ccccn2)no1
InChIKey: ZBEFUSRQZRYVKA-LAYTVVDLSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei Cathepsin B-like protease after 5 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.55, ALogP 4.46, HBA 6, HBD 1, PSA 102.16, QED 0.39
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@@H]1CCCC[C@H]1C(=O)c1ccc(Cl)cc1
InChIKey: ILDMHYFHSBBUCU-ZRPHXERHSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei Cathepsin B-like protease after 5 mins
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 550.12, ALogP 6.43, HBA 4, HBD 1, PSA 80.31, QED 0.3
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(OC2CCOCC2)c1
InChIKey: FRDOPYUUNJUZKI-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 543.69, ALogP 4.65, HBA 9, HBD 1, PSA 103.13, QED 0.39
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)cc(OCC)c1F
InChIKey: IEMOENSJCRZHOW-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 527.02, ALogP 4.14, HBA 8, HBD 2, PSA 119.92, QED 0.43
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4o3)CC2)ccc1Cl
InChIKey: HXNRUSVXJFFABV-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.34, ALogP 5.61, HBA 5, HBD 1, PSA 50.53, QED 0.56
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC
InChIKey: STGHOEAVSSPORB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 540.65, ALogP 3.85, HBA 10, HBD 2, PSA 123.75, QED 0.31
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@H]1CCCC[C@@H]1C(=O)c1ccc(Cl)cc1
InChIKey: ILDMHYFHSBBUCU-MUVXKPORSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei Cathepsin B-like protease after 5 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.12, ALogP 6.43, HBA 4, HBD 1, PSA 80.31, QED 0.3
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(C(N)=O)ccc4o3)CC2)cc(OCC)c1F
InChIKey: FABHJNZNOHUOSL-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.52, ALogP 3.94, HBA 7, HBD 2, PSA 102.85, QED 0.5
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(C(=O)O)ccc4o3)CC2)cc(OCC)c1Cl
InChIKey: DDDLCIAZEXUUFD-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.96, ALogP 5.05, HBA 7, HBD 2, PSA 97.06, QED 0.45
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)ccc1Cl
InChIKey: MUGBUVZHEILUBD-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release by TR-FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 429.9, ALogP 4.65, HBA 6, HBD 2, PSA 87.83, QED 0.56
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)cc(OCC)c1F
InChIKey: GPUPSEARQVSUKB-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.5, ALogP 4.54, HBA 7, HBD 2, PSA 97.06, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO
InChIKey: RFSMUFRPPYDYRD-CALCHBBNSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant FLAG-tagged mTOR (1362 to 2549) (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): Clc1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: LLJUUCOIBTZXIJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-3-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 336.58, ALogP 2.91, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: PAQGKQJWHLLQLF-OCPYPIDFSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 676.8, ALogP 5.14, HBA 11, HBD 7, PSA 203.44, QED 0.06
Compound (SMILES): N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1
InChIKey: UBVZQGOVTLIHLH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 248.25, ALogP 1.8, HBA 5, HBD 1, PSA 91.14, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: RMBHIVQOFNFWFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 389.46, ALogP 3.68, HBA 6, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): FC(F)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIKey: KBFYDAGNYWSKLZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-3-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 307.69, ALogP 3.08, HBA 5, HBD 0, PSA 48.53, QED 0.54
Compound (SMILES): FC(F)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: AFJRYPJIKHMNGL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human GABRA1,GABRB3,GABRG2 in recombinant human GABAA subtypes expressed in HEK293 cells using [3H]flumazenil competition displacement assay (human GABRA1) new assay type
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.14, ALogP 3.19, HBA 5, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): C#C[C@]1(O)CC[C@H]2C3=CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIKey: RAIADQRFEVZUIS-GTAWCEEGSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.39, ALogP 3.53, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CCOc1cc(N2CCC(Nc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: DOBACNIZOIMDCY-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.52, ALogP 4.78, HBA 6, HBD 1, PSA 46.62, QED 0.66
Compound (SMILES): CCOc1cc(NC2CCN(c3nc4ccccc4s3)CC2)ccc1OC
InChIKey: RCVQHRFUQUDKCO-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.52, ALogP 4.78, HBA 6, HBD 1, PSA 46.62, QED 0.66
Compound (SMILES): CCOc1cc(NC2CCN(Cc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: PLCWSMXIZXVZJL-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.54, ALogP 4.78, HBA 6, HBD 1, PSA 46.62, QED 0.62
Compound (SMILES): CCOc1cc(CN2CCC(C(=O)Nc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: VBCQLYSVHVOFPI-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.55, ALogP 4.55, HBA 6, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): CCOc1cc(NC2CCC(Nc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: AETYXCWWYJOPNZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.54, ALogP 5.54, HBA 6, HBD 2, PSA 55.41, QED 0.55
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: QCDCMDPVHPUROA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at dopamine D3 receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.6, ALogP 4.15, HBA 4, HBD 2, PSA 78.09, QED 0.55
Compound (SMILES): CCOc1cc(NC2CCC(NCc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: IEFUXYCUDWQTPN-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.57, ALogP 5.22, HBA 6, HBD 2, PSA 55.41, QED 0.53
Compound (SMILES): CCOc1cc(N2CCN(C(=O)Nc3nc4ccccc4s3)CC2)ccc1OC
InChIKey: SYBKDFAGCDIJKV-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.52, ALogP 4.06, HBA 6, HBD 1, PSA 66.93, QED 0.68
Compound (SMILES): CCOc1cc(NCc2cccc(Nc3nc4ccccc4s3)c2)ccc1OC
InChIKey: CUVVFQXOZYCYQL-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.52, ALogP 6.06, HBA 6, HBD 2, PSA 55.41, QED 0.37
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4s3)CC2)ccc1OC
InChIKey: KHIPONGBEAENSB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.99, ALogP 5.43, HBA 6, HBD 1, PSA 46.62, QED 0.54
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cccnc4s3)CC2)ccc1OC
InChIKey: SUTRIXISORYJFX-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.53, ALogP 4.18, HBA 7, HBD 1, PSA 59.51, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1Cl
InChIKey: CZZLANJHXIERAX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.96, ALogP 3.77, HBA 4, HBD 2, PSA 78.09, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccc2)cc1
InChIKey: GSIRAOVJCFHRIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at 5HT6 receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 458.59, ALogP 4.48, HBA 4, HBD 2, PSA 78.09, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1
InChIKey: GHHKXCCOHHVPRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at 5HT6 receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.57, ALogP 3.6, HBA 5, HBD 2, PSA 87.32, QED 0.59
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)ccc4o3)CC2)ccc1OC
InChIKey: RENLCUQBJBLKNG-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.92, ALogP 4.97, HBA 6, HBD 1, PSA 59.76, QED 0.59
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)ccc1OC
InChIKey: KLQBJPKPQBLAOR-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.6, ALogP 4.11, HBA 8, HBD 1, PSA 93.9, QED 0.5
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc([N+](=O)[O-])ccc4o3)CC2)ccc1OC
InChIKey: VJSJPWFDQKGSJE-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.47, ALogP 4.22, HBA 8, HBD 1, PSA 102.9, QED 0.42
Compound (SMILES): CN1CCOc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN(Cc3cc[nH]n3)CC4)ccc21
InChIKey: ZYVXMBZAPDQCJH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.57, ALogP 2.64, HBA 6, HBD 2, PSA 90.56, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(-c2ccccn2)s1
InChIKey: OSRBIQHRPHNLEN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 465.6, ALogP 3.93, HBA 6, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(N2CCOCC2)nc1
InChIKey: ZRAVHLYAOHIXOD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at dopamine D3 receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 468.58, ALogP 2.04, HBA 7, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccccc2[125I])cc1
InChIKey: WGIPGQAPFNVWIX-XXFZXMJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid at 10 uM by scintillation counting
Measurement: Ki = 1496 nM (pChEMBL 5.829999923706055)
Descriptors: MW 527.37, ALogP 4.15, HBA 6, HBD 1, PSA 83.18, QED 0.5
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(OC(F)(F)F)ccc4o3)CC2)ccc1OC
InChIKey: YMMLLSRPFOPFHZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.47, ALogP 5.21, HBA 7, HBD 1, PSA 68.99, QED 0.49
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NC(C)=O)ccc4o3)CC2)ccc1OC
InChIKey: XOEOXYIMADHJLD-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 4.27, HBA 7, HBD 2, PSA 88.86, QED 0.54
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)ccc1OC
InChIKey: RMRBRTBXJMVAPE-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.61, ALogP 3.56, HBA 8, HBD 1, PSA 97.14, QED 0.49
Compound (SMILES): N#CCC(=O)Nc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: FGDRZTODQLVQGL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal GST-tagged TYK2 cytoplasmic domain (833 to 1187 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 414.47, ALogP 3.58, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): N#CCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: RFPTXMLFYMYJSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.47, ALogP 3.58, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC
InChIKey: GWSJPOPJXLJSLF-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495, ALogP 3.61, HBA 8, HBD 2, PSA 119.92, QED 0.49
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cccnc4o3)CC2)ccc1OC
InChIKey: IBCKNQJBULJTIJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.71, HBA 7, HBD 1, PSA 72.65, QED 0.67
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccncc4o3)CC2)ccc1OC
InChIKey: ASUPXZZZUXUWIR-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.71, HBA 7, HBD 1, PSA 72.65, QED 0.67
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ncccc4o3)CC2)ccc1OC
InChIKey: ZQXUOWFYPAHSFN-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.71, HBA 7, HBD 1, PSA 72.65, QED 0.67
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4[nH]3)CC2)ccc1OC
InChIKey: MSZPPOFTOFRJJR-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 4.05, HBA 5, HBD 2, PSA 62.41, QED 0.65
Compound (SMILES): N#C/N=C(/NCCCCc1c[nH]cn1)NCCSc1ccccc1
InChIKey: DHHDEHNHEBYRPQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpah-methylhistamine from human histamine H3 receptor expressed in Sf9 cells
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 342.47, ALogP 2.54, HBA 4, HBD 3, PSA 88.89, QED 0.21
Compound (SMILES): COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O
InChIKey: GJODSFZNKNHKML-SNAWJCMRSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of radiolabeled 1-anilinonaphthalene 8-sulfonic acid from HFABP expressed in Escherichia coli BL21 (DE3) by fluorescence spectrophotometry
Measurement: Ki = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 337.38, ALogP 2.84, HBA 6, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: ZVHNDZWQTBEVRY-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Biochemical Binding Assay: Biochemical binding assays (DiscoveRx) and in vitro enzyme inhibition assays (LanthaScreen, Life Technologies) were conducted to determine the binding affinity and inhibition activities of CYT-0387 to Type-I BMPR-kinases (ALK2, ALK3, and ALK6) were conducted. Transforming growth factor beta receptor 1 (TGFBR1, ALK5) was used as a control to determine the selectivity to Type-I BMPR-kinases.
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 414.47, ALogP 2.98, HBA 7, HBD 2, PSA 103.17, QED 0.6
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIKey: AHXGZLJBINZPQZ-DYHNYNMBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE after 60 mins by fluorescence plate reader
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 447.97, ALogP 4.6, HBA 4, HBD 2, PSA 83.47, QED 0.58
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(Cl)cn2)s1)C(=O)O
InChIKey: GRSFKJZRDUZQPW-ONUMYQOESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 after 60 mins by fluorescence plate reader
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 437.93, ALogP 3.12, HBA 6, HBD 2, PSA 101.29, QED 0.62
Compound (SMILES): CCNc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC
InChIKey: YVXMFUHTLHNJGZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 4.34, HBA 6, HBD 2, PSA 62.56, QED 0.64
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cnc1OC
InChIKey: DHMZIVVRKKMROM-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.71, HBA 7, HBD 1, PSA 72.65, QED 0.67
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OC
InChIKey: DSLKCOAGUPWVOT-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 3.92, HBA 6, HBD 1, PSA 59.76, QED 0.71
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCCF
InChIKey: IGQABOYVCUNLKM-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.47, ALogP 4.26, HBA 6, HBD 1, PSA 59.76, QED 0.61
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-BYRRXHGESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of MAP2K7 (unknown origin) using unphosphorylated GST-tagged JNK1 substrate protein assessed as phosphorylation by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1C(F)(F)F
InChIKey: JQIVPOOMUFGMRU-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.45, ALogP 5.32, HBA 5, HBD 1, PSA 50.53, QED 0.59
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC1CC1
InChIKey: RYTQOQMGUDEDKO-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 4.84, HBA 6, HBD 1, PSA 59.76, QED 0.58
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC(C)C
InChIKey: VBBXGUJQESTVHE-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 5.09, HBA 6, HBD 1, PSA 59.76, QED 0.56
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LUJVUUWNAPIQQI-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) Cytochrome P450 19A1
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 284.4, ALogP 3.86, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OCC)c1N
InChIKey: BKXYGWGAVWDKTL-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.52, ALogP 4.28, HBA 7, HBD 2, PSA 85.78, QED 0.54
Compound (SMILES): CCOC(=O)c1c(OCC)cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCC
InChIKey: OZKJQXVQMICDTB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 4.88, HBA 8, HBD 1, PSA 86.06, QED 0.42
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OCC)c1F
InChIKey: IZZYIOKWGYBVQC-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.49, ALogP 4.84, HBA 6, HBD 1, PSA 59.76, QED 0.57
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC2CCOCC2)c1
InChIKey: FDVIZOQPGHRQNB-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.57, ALogP 4.86, HBA 7, HBD 1, PSA 68.99, QED 0.52
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N(C1=CCOC=C1)[C@H]1CCNC1
InChIKey: AUYQRPCINYAISL-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 339.22, ALogP 3.23, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N(c1ccccc1)[C@H]1CCNC1
InChIKey: IAPNVLHDPZOUSQ-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.23, ALogP 4, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1cc(Cl)ccc1Cl)[C@H]1CCNC1
InChIKey: UAOCSOBBQYATOV-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1cc(Cl)cc(Cl)c1)[C@H]1CCNC1
InChIKey: IECZTWNGAWLQAQ-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CCNC1
InChIKey: ZMEHJZMEBDWMRH-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccc4[nH]ccc4c3)cc2)C1
InChIKey: HIQKQNMARNQIET-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.56, ALogP 6.1, HBA 1, HBD 2, PSA 48.13, QED 0.41
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCc2ccc(Cl)cc2)C1
InChIKey: NGZGPRMVYQEQTB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.9, ALogP 4.65, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCCc2cccnc2)C1
InChIKey: ALFVRYXSTFHIKR-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.47, ALogP 3.78, HBA 2, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCc2ccc3nc[nH]c3c2)C1
InChIKey: GMTQAOXNCHJFPF-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.48, ALogP 3.87, HBA 2, HBD 2, PSA 61.02, QED 0.74
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCc2ccc3nccnc3c2)C1
InChIKey: DFXLYUBDPQCNSA-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.49, ALogP 3.94, HBA 3, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): C[C@H]1C[C@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1
InChIKey: YPHMISFOHDHNIV-GAIPPQHRSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CC(C)CN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@H]1CCNC1
InChIKey: CCXVQWDBHGEOJC-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 348.8, ALogP 3.82, HBA 2, HBD 1, PSA 32.34, QED 0.9