lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: HPEPSFIQGVIHOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.55, ALogP 4.84, HBA 4, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C(=O)NO)s1)c1ccccc1
InChIKey: BOZZDVHKSLWIQS-SECBINFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 290.34, ALogP 2.36, HBA 4, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CC(=O)c1ccc(C(=O)N[C@H](C)c2ccccc2)s1
InChIKey: PDTFAKXRWJUBFC-SNVBAGLBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 273.36, ALogP 3.44, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(C(=O)C(F)(F)C(F)(F)F)s2)cc1
InChIKey: XOEOCUIIYZMEPG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 393.33, ALogP 4.07, HBA 4, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): CSc1nccn1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: ACOGDAFKFRVNDY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 470.43, ALogP 6.17, HBA 6, HBD 0, PSA 48.53, QED 0.33
Compound (SMILES): Cn1c(-c2ccc(-n3ccnc3S(C)(=O)=O)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: DZZBSMMXPNPOMM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 502.43, ALogP 4.85, HBA 7, HBD 0, PSA 82.67, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)cc1
InChIKey: KWTGDOCRFJEKDS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 526.49, ALogP 6.72, HBA 5, HBD 0, PSA 64.85, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ccccc1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: CTTCBVOJARTTMW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 526.49, ALogP 6.72, HBA 5, HBD 0, PSA 64.85, QED 0.28
Compound (SMILES): CCCCCCCCCCN1C(=O)/C(=C/C(=O)O)c2ccccc21
InChIKey: LIUQXAWYSKFADK-BMRADRMJSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 329.44, ALogP 4.64, HBA 2, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): CCCCCCCCCCCCN1C(=O)/C(=C/C(=O)O)c2ccccc21
InChIKey: KNQCBYWMBIZBBA-HTXNQAPBSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 357.49, ALogP 5.42, HBA 2, HBD 1, PSA 57.61, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCCN1C(=O)/C(=C/C(=O)O)c2ccccc21
InChIKey: JKEMKBJYINTSCQ-XTQSDGFTSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 413.6, ALogP 6.98, HBA 2, HBD 1, PSA 57.61, QED 0.23
Compound (SMILES): O=C(O)/C=C1/C(=O)N(CCCc2ccccc2)c2ccccc21
InChIKey: MCRARTPPXSFLNE-DTQAZKPQSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 3.13, HBA 2, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](N)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: GTYWVNGLHQVHBJ-FRGGEYDCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.53, ALogP 4.84, HBA 4, HBD 1, PSA 65.21, QED 0.72
Compound (SMILES): CC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cn1
InChIKey: NLWSOODKHGBTPO-PMUYMYJASA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.57, ALogP 5.9, HBA 4, HBD 1, PSA 68.29, QED 0.52
Compound (SMILES): CCC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: VRCMAKRPCCOWOA-IVPXSCQRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 476.59, ALogP 5.41, HBA 4, HBD 1, PSA 68.29, QED 0.59
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](NC(=O)C4CC4)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: HPJHGSFVIMACKC-PSPIGHAGSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 488.6, ALogP 5.41, HBA 4, HBD 1, PSA 68.29, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3cccc(OC)c3)CC2)cc1
InChIKey: DKTSQWLFHCOXNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 419.55, ALogP 2.19, HBA 6, HBD 1, PSA 71.11, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(CCCNS(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: VRFGAKFDWUFAQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 9314 nM (pChEMBL 5.03000020980835)
Descriptors: MW 419.55, ALogP 2.19, HBA 6, HBD 1, PSA 71.11, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1
InChIKey: BSJHWVXLNGCQOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 407.51, ALogP 2.32, HBA 5, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: ZHZAXFCAXCANQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 407.51, ALogP 2.32, HBA 5, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): N/C(=N/CCc1ccc(I)cc1)SCCCc1cnc[nH]1
InChIKey: UBHYDQAARZKHEZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-NM-C cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 414.32, ALogP 3.24, HBA 3, HBD 2, PSA 67.06, QED 0.32
Compound (SMILES): CCC(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: ODXJLJIAAZRHCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.58, ALogP 5.23, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NC(=O)C(C)C)c4)CC3)cccc2n1
InChIKey: QCPJQUXIKFUXFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 445.61, ALogP 5.47, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): CC(=O)N(C)c1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: MKRKMJIVMFGIAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.58, ALogP 4.86, HBA 4, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): CCN(C(C)=O)c1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: KRKQYFXRMDVHOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.61, ALogP 5.25, HBA 4, HBD 0, PSA 45.67, QED 0.48
Compound (SMILES): O=C(c1ccc(C(=O)N2CCc3ccccc32)s1)C(F)F
InChIKey: WZGNPOPOCGTSMZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 307.32, ALogP 3.4, HBA 3, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)C(F)(F)F)s1
InChIKey: WIKJTMAEMSPOBF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 313.34, ALogP 4.13, HBA 3, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): COc1ccc(COCc2ccc(C(=O)C(F)(F)F)s2)cc1
InChIKey: MOFRXFLSGOVYKC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 330.33, ALogP 4.22, HBA 4, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)c1
InChIKey: MGHNCLCNTFQOTJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 by SPA assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 526.49, ALogP 6.72, HBA 5, HBD 0, PSA 64.85, QED 0.28
Compound (SMILES): O=C(Nc1cccc2ccccc12)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: ISVXIBNOIJJZGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.48, ALogP 3.37, HBA 6, HBD 1, PSA 68.5, QED 0.55
Compound (SMILES): O=C(N[C@@H]1CCCc2ccccc21)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: CFGJKAVEAIUNHS-HXUWFJFHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.51, ALogP 2.77, HBA 6, HBD 1, PSA 68.5, QED 0.7
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1Cc2ccccc2N(CCN2CCOCC2)C1=O
InChIKey: HJLBLBURTOHNHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 430.51, ALogP 4.15, HBA 4, HBD 1, PSA 65.12, QED 0.68
Compound (SMILES): CCOCCOCCOCCN1C(=O)/C(=C/C(=O)O)c2ccccc21
InChIKey: IDYBHYBAOZKXPQ-FYWRMAATSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.38, ALogP 1.57, HBA 5, HBD 1, PSA 85.3, QED 0.48
Compound (SMILES): CCCCCCN1C(=O)/C(=C\C(=O)O)c2ccccc21
InChIKey: MFYQYWXMOLRKEB-QBFSEMIESA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.33, ALogP 3.08, HBA 2, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CCCCCCCCN1C(=O)/C(=C\C(=O)O)c2ccccc21
InChIKey: PJTCQTYZZMJXMC-SQFISAMPSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 301.39, ALogP 3.86, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): CCCCCCCCCCN1C(=O)/C(=C\C(=O)O)c2ccccc21
InChIKey: LIUQXAWYSKFADK-ICFOKQHNSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 329.44, ALogP 4.64, HBA 2, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): CCCCCCCCCCCCN1C(=O)/C(=C\C(=O)O)c2ccccc21
InChIKey: KNQCBYWMBIZBBA-ZPHPHTNESA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 357.49, ALogP 5.42, HBA 2, HBD 1, PSA 57.61, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCN1C(=O)/C(=C\C(=O)O)c2ccccc21
InChIKey: GAYWXMJFMAAGMB-VZCXRCSSSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 385.55, ALogP 6.2, HBA 2, HBD 1, PSA 57.61, QED 0.31
Compound (SMILES): CC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: XZOULICPSKKNIM-PMUYMYJASA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 462.57, ALogP 5.02, HBA 4, HBD 1, PSA 68.29, QED 0.65
Compound (SMILES): CNC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: JKDKTHOEYKEBDE-LIWLXMMZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 477.58, ALogP 4.81, HBA 4, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): CCNC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: IQTIQAPIFLPGHQ-QHNZEKIYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 491.61, ALogP 5.2, HBA 4, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: NZGMILZJNCIQFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 458.41, ALogP 3.49, HBA 5, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): O=S(=O)(NCCCN1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: PLNVLBHIAMJTLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 373.52, ALogP 2.17, HBA 4, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: FWXGHTUTTYHUCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.52, ALogP 2.19, HBA 5, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(C(C)=O)cc3)CC2)cc1
InChIKey: XCHYRYZHEDXDMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 2.39, HBA 6, HBD 1, PSA 78.95, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: YUHQNLPCANLKGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.56, ALogP 2.32, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): CCN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCC1
InChIKey: RYMGUUFPMNAKMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCCC1
InChIKey: QTWYMQIZRRTWFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CCN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCCC1
InChIKey: ISXTVMLLUKKPCR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CN(CCc1ccccc1OC(F)(F)F)CCN1CCCC1
InChIKey: ZCFQGAKEQPCWDE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 316.37, ALogP 3.16, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CCN(CCc1ccccc1OC(F)(F)F)CCN1CCCC1
InChIKey: CBSIZHJYORKATA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CN(CCc1ccccc1OC(F)(F)F)CCN1CCCCC1
InChIKey: YUFDTETVOKSVLR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCC5=O)c4)CC3)cccc2n1
InChIKey: CMGCUKSVHPVYFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 443.59, ALogP 5, HBA 4, HBD 0, PSA 45.67, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NC(=O)CN(C)C)c4)CC3)cccc2n1
InChIKey: KFSJURQYNCYVKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.62, ALogP 4.38, HBA 5, HBD 1, PSA 57.7, QED 0.51
Compound (SMILES): CCNC(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: UGTWRNKTBHMJMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 446.6, ALogP 5.02, HBA 4, HBD 2, PSA 66.49, QED 0.51
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: UZLFJOXUSYBNKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 453.61, ALogP 4.25, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): O=C(Nc1ccc(CO)cc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: AXRLHHFRSCCWLI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.75, ALogP 3.57, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): O=C(Nc1ccc(CCO)cc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: YNSNYERZCZJZER-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.77, ALogP 3.61, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1csc(C(=O)C(F)(F)F)c1
InChIKey: UMWZEUPYBZJRSL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 363.38, ALogP 3.31, HBA 4, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc(C(=O)C(F)(F)F)cs1
InChIKey: WRODGKNMXQYIQO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4GOF mutant expressed in Escherichia coli
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.33, ALogP 3.77, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cnc(C(=O)C(F)(F)F)s1
InChIKey: DBRXECPLYPTYJF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 328.31, ALogP 3.16, HBA 4, HBD 0, PSA 50.27, QED 0.81
Compound (SMILES): O=C(NCC1CCCCC1)c1cnc(C(=O)C(F)(F)F)s1
InChIKey: ZOPFCMCXTRDDOT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 320.34, ALogP 3.2, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)[nH]1)N1CCc2ccccc21
InChIKey: SHCFLTDJDAJUCC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 308.26, ALogP 2.96, HBA 2, HBD 1, PSA 53.17, QED 0.87
Compound (SMILES): O=C(NCC1CCCCC1)c1cccc(C(=O)C(F)(F)F)c1
InChIKey: OFHDOSVGGCZRGV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 313.32, ALogP 3.74, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=C(N[C@@H]1CCCc2ccccc21)N1Cc2ccccc2N(CCN2CCOCC2)C1=O
InChIKey: NURSILDGFIXGBS-JOCHJYFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.54, ALogP 3.55, HBA 4, HBD 1, PSA 65.12, QED 0.8
Compound (SMILES): O=C(NC1CCCCC1)n1c(=O)n(CCN2CCOCC2)c2ccccc21
InChIKey: JHBQPAAZUBDTAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 372.47, ALogP 2.03, HBA 6, HBD 1, PSA 68.5, QED 0.89
Compound (SMILES): CN(C(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C1CCCCC1
InChIKey: LSWFCEKTXFHEFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.5, ALogP 2.37, HBA 6, HBD 0, PSA 59.71, QED 0.81
Compound (SMILES): CC(NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)c1ccc(F)cc1
InChIKey: COTDGHSAHNTADR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 412.47, ALogP 2.59, HBA 6, HBD 1, PSA 68.5, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCCCN1C(=O)/C(=C\C(=O)O)c2ccccc21
InChIKey: JKEMKBJYINTSCQ-LNVKXUELSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.6, ALogP 6.98, HBA 2, HBD 1, PSA 57.61, QED 0.23
Compound (SMILES): CCCCCCCCCCCCN1C(=O)/C(=C/C(=O)OC)c2ccccc21
InChIKey: TWGIQFJNSRSFHH-CZIZESTLSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 371.52, ALogP 5.51, HBA 3, HBD 0, PSA 46.61, QED 0.28
Compound (SMILES): CCCCCCCCCCCCN1C(=O)C(CC(=O)O)c2ccccc21
InChIKey: FXBQGXWQPVHXTL-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.51, ALogP 5.51, HBA 2, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): CCCCCCCCCCCCn1cc(CC(=O)O)c2ccccc21
InChIKey: BFCFBVXYQIIZAF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A phosphatase activity
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.51, ALogP 6.19, HBA 2, HBD 1, PSA 42.23, QED 0.44
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](NS(C)(=O)=O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12
InChIKey: CKKWHHWNHZSSPN-LIWLXMMZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.62, ALogP 4.43, HBA 5, HBD 1, PSA 85.36, QED 0.62
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](NS(C)(=O)=O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: ZMJWVTFTEBJBQL-LIWLXMMZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 548.63, ALogP 5.31, HBA 5, HBD 1, PSA 85.36, QED 0.51
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cn1
InChIKey: POZMLHLBWZRXDS-QHNZEKIYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 542.6, ALogP 6.51, HBA 5, HBD 1, PSA 77.52, QED 0.44
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): COC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: FQDSAFJDUUWZDQ-LIWLXMMZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 478.56, ALogP 5.24, HBA 5, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): CCCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: IPDVJPDFPQFXHJ-FVVGZSQPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 506.62, ALogP 6.02, HBA 5, HBD 1, PSA 77.52, QED 0.49
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](NC(=O)OC(C)(C)C)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C#N)c4)cn3)[C@H]12
InChIKey: JBJFRKWRIKWVNW-JEOQILFISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 527.67, ALogP 6.14, HBA 6, HBD 1, PSA 101.31, QED 0.48
Compound (SMILES): CCOC(=O)N(C)[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: AWKCXFASCWWOOA-CSQMIITRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 506.62, ALogP 5.97, HBA 5, HBD 0, PSA 68.73, QED 0.47
Compound (SMILES): CCCN(C(=O)OCC)[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: NASCFYPDCPQJRA-SRQQCQSOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 534.67, ALogP 6.75, HBA 5, HBD 0, PSA 68.73, QED 0.37
Compound (SMILES): CCOC(=O)N(C)[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cn1
InChIKey: GQTVKVISJDRSGR-CSQMIITRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 556.63, ALogP 6.85, HBA 5, HBD 0, PSA 68.73, QED 0.38
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(OC)c2)cn1
InChIKey: UHNXKYKONSDOIX-NOWRWYGZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelets
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 504.63, ALogP 5.5, HBA 6, HBD 1, PSA 86.75, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: QXMGUYIDHOMBKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 1.41, HBA 6, HBD 1, PSA 92.09, QED 0.67
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1
InChIKey: PVIMMAOWNLCQJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.55, ALogP 4.35, HBA 4, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccc2ccccc2c1
InChIKey: MPZKLOSKDZETIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 477.55, ALogP 4.35, HBA 4, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: YRVKJIDCHIEELY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cell membrane
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.58, ALogP 3.34, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: HEFIYUQVAZFDEE-MKTPKCENSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 609.73, ALogP 2.63, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): CCN(CCc1ccccc1OC(F)(F)F)CCN1CCCCC1
InChIKey: GYJUQRIRWMPONQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 344.42, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CN(CCc1cccc(OC(F)(F)F)c1)CCN1CCCC1
InChIKey: LCYYZQNDLDWZLI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 316.37, ALogP 3.16, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CCN(CCc1cccc(OC(F)(F)F)c1)CCN1CCCC1
InChIKey: BQYHDNIHHQQZPU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CN(CCc1cccc(OC(F)(F)F)c1)CCN1CCCCC1
InChIKey: ZHLYFJIHCTWRCA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CCN(CCc1cccc(OC(F)(F)F)c1)CCN1CCCCC1
InChIKey: VWPPLGQILGHEGL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 344.42, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(=O)O
InChIKey: BKUMDIBEMMXUBJ-SNQGWSHJSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1885.2
Compound (SMILES): CC1=C[C@@H]2CC[C@@H](O)[C@H](C)[C@@H]2[C@@H](C(=O)C2=C(O)C(O)NC2=O)[C@@H]1C[C@H]1O[C@@]2(CC[C@H](C)[C@@H](c3cc(O)cc(O)c3)O2)[C@@H](C)C[C@@H]1C
InChIKey: OHMKWDIELVZLAZ-MHAWJCPTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 639.79, ALogP 4.78, HBA 9, HBD 6, PSA 165.78, QED 0.2
Compound (SMILES): COC[C@H](C)Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: JRFCLGQHXPJZTB-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 486.45, ALogP 4.22, HBA 8, HBD 3, PSA 128.04, QED 0.35
Compound (SMILES): COCCNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: TUMYQRZCVIQKOQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 472.43, ALogP 3.83, HBA 8, HBD 3, PSA 128.04, QED 0.35
Compound (SMILES): CC(O)CCNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: QPDNZWZOAZLUBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 486.45, ALogP 3.96, HBA 8, HBD 4, PSA 139.04, QED 0.31
Compound (SMILES): CC(C)(C)CN1CCCCC1CNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: LOFLHDZWTMTTOF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 581.64, ALogP 6.09, HBA 8, HBD 3, PSA 122.05, QED 0.24
Compound (SMILES): CC(Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccn1
InChIKey: CAIHVDZFWAZXHI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 519.49, ALogP 5.34, HBA 8, HBD 3, PSA 131.7, QED 0.27
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCNc4ccccc4)ccc3OCC)nc12
InChIKey: DDDBSNBQLYVDKA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.62, ALogP 3.07, HBA 8, HBD 3, PSA 131, QED 0.26
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCNc4cccc5ccccc45)ccc3OCC)nc12
InChIKey: AOWHROKFVIBWAN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 560.68, ALogP 4.22, HBA 8, HBD 3, PSA 131, QED 0.21
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCNCC(=O)O)ccc3OCC)nc12
InChIKey: VYGGZLJSPLCCEP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.56, ALogP 0.63, HBA 9, HBD 4, PSA 168.3, QED 0.26
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCN(CC(=O)O)S(=O)(=O)c4ccc(OCC)c(-c5nc6c(CCC)nn(C)c6c(=O)[nH]5)c4)ccc3OCC)nc12
InChIKey: JUYYXJDMZAMIRV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 866.98, ALogP 2.72, HBA 15, HBD 4, PSA 266.45, QED 0.09
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCN(CCO)S(=O)(=O)c4ccc(OCC)c(-c5nc6c(CCC)nn(C)c6c(=O)[nH]5)c4)ccc3OCC)nc12
InChIKey: AJISGWJLGWPVBR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets after 5 mins by LC-MS/MS analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 853, ALogP 2.62, HBA 15, HBD 4, PSA 249.38, QED 0.09
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1c[nH]cn1
InChIKey: KVYZETUFHMFCOV-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus A16
UniProt: Q82122
Assay: Inhibition of HRV-16 protease 3C expressed in Escherichia coli BL21(DE3) by FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 223.62, ALogP 1.68, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccccc1Cl
InChIKey: LFJBGLBYMSLGML-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 268.1, ALogP 3.61, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): CC1CCC(N)CC1
InChIKey: KSMVBYPXNKCPAJ-UHFFFAOYSA-N
Target: Spermidine synthase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NFS5
Assay: Inhibition of Plasmodium falciparum spermidine synthase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 113.2, ALogP 1.52, HBA 1, HBD 1, PSA 26.02, QED 0.51
Compound (SMILES): CC(C)c1nc(N(C)c2ccon2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: NEUUWLWKCBRDNE-SMUJUYJDSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.5, ALogP 3.76, HBA 8, HBD 3, PSA 132.81, QED 0.4
Compound (SMILES): CC(C)c1nc(N(c2ccon2)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: JBIHUSGTBPNCRJ-SMUJUYJDSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 534.57, ALogP 3.09, HBA 9, HBD 3, PSA 166.95, QED 0.33
Compound (SMILES): CC(C)c1nc(Nc2ccnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: DQWMJASLVKKINA-SMUJUYJDSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 469.52, ALogP 3.48, HBA 8, HBD 4, PSA 133.39, QED 0.35
Compound (SMILES): CC(C)c1nc(N(C)c2ccnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: DQKUUTHTKFMMMJ-OSWQSNKQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMGR in rat hepatic microsomes assessed as conversion of [14C]HMG-CoA to [14C]mevalonic acid
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 483.54, ALogP 3.51, HBA 8, HBD 3, PSA 124.6, QED 0.4
Compound (SMILES): Cc1c(O)c(C(=O)CCc2ccccc2)c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O
InChIKey: LCFIVEWYLOYPOX-UHFFFAOYSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6IZR3
Assay: Displacement of [3H]3-methylhistidyl-TRH from rat recombinant TRH2 receptor expressed in HEK2935 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 522.64, ALogP 6.07, HBA 7, HBD 4, PSA 132.13, QED 0.24
Compound (SMILES): C[C@H]1C2Cc3cc([N+](=O)[O-])c(O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CDSURSMPIIMELV-DQMVDXCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 316.4, ALogP 3.23, HBA 4, HBD 1, PSA 66.61, QED 0.69
Compound (SMILES): C[C@H]1C2Cc3ccc(C(N)=O)c([N+](=O)[O-])c3[C@@]1(C)CCN2CC1CC1
InChIKey: VAVLSXBKEUZULA-WCFQSHCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.43, ALogP 2.63, HBA 4, HBD 1, PSA 89.47, QED 0.67
Compound (SMILES): C[C@H]1C2Cc3cc([N+](=O)[O-])c(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: GCFPNZRENRSQOW-YHIZGNOJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.43, ALogP 2.63, HBA 4, HBD 1, PSA 89.47, QED 0.67
Compound (SMILES): C[C@H]1C2Cc3ccc(C(N)=O)c(N)c3[C@@]1(C)CCN2CC1CC1
InChIKey: MUEWNLFTXXPHJW-WCFQSHCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 313.44, ALogP 2.3, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): C[C@H]1C2Cc3cc(N)c(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: YPOOBCHYMBAZRM-LFVLMCKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 313.44, ALogP 2.3, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): C[C@H]1C2Cc3cc4cc[nH]c(=O)c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: MAWUNCMRNQYWCJ-CRWSDSFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 322.45, ALogP 3.46, HBA 2, HBD 1, PSA 36.1, QED 0.92
Compound (SMILES): COc1cccc(-c2nn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1Cl
InChIKey: IZTHXCJGFHYSTI-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 548.92, ALogP 4.64, HBA 7, HBD 1, PSA 92.14, QED 0.34
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(C)(N)c3ccccc3)c2=O)c1F
InChIKey: LFQIPHGDVFLIHU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 509.53, ALogP 4.33, HBA 6, HBD 1, PSA 79.25, QED 0.4