lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(O)c3ccco3)C[C@]21C
InChIKey: IFPGYMVPBZZROH-UZDVUJLMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.5, ALogP 2.36, HBA 9, HBD 1, PSA 129.34, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: CNKJBJRRUBVYPB-XIUCMHNBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 424.45, ALogP 1.21, HBA 9, HBD 0, PSA 122.27, QED 0.49
Compound (SMILES): CCOC(=O)[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: KCKMARNZBFIEGS-XOKLNVNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 438.47, ALogP 1.6, HBA 9, HBD 0, PSA 122.27, QED 0.48
Compound (SMILES): Cc1cccc(OS(=O)(=O)N(CC2CC2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2C=CCC2)c1
InChIKey: XXOPERZGMCYZIH-MSLLRLGPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 512.67, ALogP 3.78, HBA 5, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): O=C(C[C@H]1C=CCC1)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1ccco1
InChIKey: KRPSBACJDWSPGU-ACIOBRDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.61, ALogP 3.13, HBA 5, HBD 2, PSA 99.85, QED 0.46
Compound (SMILES): Cc1cccc(OS(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2C=CCC2)C[C@@H](C)O)c1
InChIKey: VALWXACZYJANHM-PLKPRKFZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 516.66, ALogP 2.75, HBA 6, HBD 3, PSA 116.17, QED 0.35
Compound (SMILES): Cc1cccc(OS(=O)(=O)N(C[C@H](C)O)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2C=CCC2)c1
InChIKey: VALWXACZYJANHM-BJTUFNSYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 516.66, ALogP 2.75, HBA 6, HBD 3, PSA 116.17, QED 0.35
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4ccccc43)c(CCNC(C)=O)c2c1
InChIKey: WPMBIMXWTHXWHN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 363.46, ALogP 3.42, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): CCCC(=O)NCCc1c(CN2c3ccccc3CC2C)[nH]c2ccc(OC)cc12
InChIKey: UXKNFYADPUMFHR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 405.54, ALogP 4.59, HBA 3, HBD 2, PSA 57.36, QED 0.58
Compound (SMILES): CCC(=O)NCCc1c(CN2CCc3ccccc32)[nH]c2ccc(OC)cc12
InChIKey: QVMUEKPERCNRJQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 377.49, ALogP 3.81, HBA 3, HBD 2, PSA 57.36, QED 0.66
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4ccccc43)c(CCNC(=O)C3CCC3)c2c1
InChIKey: RSFDBNGUELUOMT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 403.53, ALogP 4.2, HBA 3, HBD 2, PSA 57.36, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCN2Cc1[nH]c2ccc(OC)cc2c1CCNC(C)=O
InChIKey: QJOOZVDDOHEAGR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 393.49, ALogP 3.43, HBA 4, HBD 2, PSA 66.59, QED 0.65
Compound (SMILES): OC[C@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)O1
InChIKey: CLSNKNUDWZOTNV-ZACQAIPSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 270.33, ALogP 2.4, HBA 3, HBD 2, PSA 49.69, QED 0.9
Compound (SMILES): COC[C@@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FGADYIBOWLXZLA-AWEZNQCLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 344.42, ALogP 1.85, HBA 7, HBD 1, PSA 85.17, QED 0.89
Compound (SMILES): CCOCC1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: RAEPBILQBUXWGC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 358.45, ALogP 2.24, HBA 7, HBD 1, PSA 85.17, QED 0.85
Compound (SMILES): CC(=O)Nc1cc(N2CCC[C@H]2CO)nc(-n2nc(C)cc2C)n1
InChIKey: IHVOVVIHCKVZED-ZDUSSCGKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 330.39, ALogP 1.2, HBA 7, HBD 2, PSA 96.17, QED 0.87
Compound (SMILES): COCC[C@@H]1CCCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: UGNSMPYSZOFILX-INIZCTEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 372.47, ALogP 2.63, HBA 7, HBD 1, PSA 85.17, QED 0.84
Compound (SMILES): COC[C@@H]1CCC(C)N1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: VFZQDRIKYWPIDY-CVRLYYSRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 358.45, ALogP 2.24, HBA 7, HBD 1, PSA 85.17, QED 0.88
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)OC(C)C)C[C@]21C
InChIKey: FWDGESPEYFCYPN-WTRWFAFPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 452.5, ALogP 1.99, HBA 9, HBD 0, PSA 122.27, QED 0.47
Compound (SMILES): C[C@H](O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1C=CCC1)S(=O)(=O)c1ccco1
InChIKey: KOQRXKSJYRQJNN-JKLQHZFJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 476.6, ALogP 2.1, HBA 6, HBD 3, PSA 120.08, QED 0.4
Compound (SMILES): CCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ODHPWNPECYPNFQ-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 518.68, ALogP 3.19, HBA 6, HBD 2, PSA 113.01, QED 0.37
Compound (SMILES): CCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: GNZXXRFDKOJBFR-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 545.73, ALogP 3.79, HBA 7, HBD 2, PSA 116.67, QED 0.32
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JBHLXZPRNYAKHA-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 532.7, ALogP 3.72, HBA 6, HBD 2, PSA 113.01, QED 0.3
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4cc(C)ccc43)c(CCNC(C)=O)c2c1
InChIKey: QJLUEDMERSXIPJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 377.49, ALogP 3.73, HBA 3, HBD 2, PSA 57.36, QED 0.69
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4cc(Br)ccc43)c(CCNC(C)=O)c2c1
InChIKey: BAJRMGIGHLXDAM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 442.36, ALogP 4.18, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(CN3CCCC3)c(CCNC(C)=O)c2c1
InChIKey: VXBVQCXKIVQUEZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 315.42, ALogP 2.45, HBA 3, HBD 2, PSA 57.36, QED 0.86
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4ccc([N+](=O)[O-])cc43)c(CCNC(C)=O)c2c1
InChIKey: IDSDEOVVGPJJEU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 408.46, ALogP 3.33, HBA 5, HBD 2, PSA 100.5, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4ccc(N)cc43)c(CCNC(C)=O)c2c1
InChIKey: GCEPARAASJJCET-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.48, ALogP 3, HBA 4, HBD 3, PSA 83.38, QED 0.58
Compound (SMILES): O=C(O)[C@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)O1
InChIKey: FGUUVQJWAJCTJQ-INMHGKMJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 284.31, ALogP 2.49, HBA 3, HBD 2, PSA 66.76, QED 0.91
Compound (SMILES): O=C(O)[C@H]1C[C@](O)(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)O1
InChIKey: RSUQEXZTWDADTB-INMHGKMJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 353.2, ALogP 3.8, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): O=C(O)[C@H]1C[C@](O)(c2ccccc2Cl)[C@@H](c2ccccc2Cl)O1
InChIKey: OQZQSZCOZXBNDI-INMHGKMJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 353.2, ALogP 3.8, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): O=C(O)[C@H]1C[C@](O)(c2ccc(F)cc2)[C@@H](c2ccc(F)cc2)O1
InChIKey: PXCIQTJROANBGV-INMHGKMJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 320.29, ALogP 2.77, HBA 3, HBD 2, PSA 66.76, QED 0.91
Compound (SMILES): Cl.N[C@@H](CCCCN/C=C1\C(=O)Nc2ccc(Br)cc21)C(=O)O
InChIKey: YAIUGUGPACLJLY-FNDPATMQSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.23, ALogP 1.91, HBA 4, HBD 4, PSA 104.45, QED 0.43
Compound (SMILES): Cl.N[C@@H](CCCCN/C=C1\C(=O)Nc2ccccc21)C(=O)O
InChIKey: WAKBUSGPUBIIBA-MGQCCGMOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.33, ALogP 1.15, HBA 4, HBD 4, PSA 104.45, QED 0.45
Compound (SMILES): Cl.N[C@@H](CCCN/C=C1\C(=O)Nc2ccc(Br)cc21)C(=O)O
InChIKey: UUQUISLHPILFOT-BPCHHEGUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.2, ALogP 1.52, HBA 4, HBD 4, PSA 104.45, QED 0.46
Compound (SMILES): Cl.N[C@@H](CCCN/C=C1\C(=O)Nc2ccccc21)C(=O)O
InChIKey: PFIZCBLAGXSJTG-XHKGKZOVSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 0.76, HBA 4, HBD 4, PSA 104.45, QED 0.45
Compound (SMILES): CC(=O)Nc1cc(N2CCC[C@@H]2COc2ccccn2)nc(-n2nc(C)cc2C)n1
InChIKey: MDXHAAVALMQUQH-QGZVFWFLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.48, ALogP 2.68, HBA 8, HBD 1, PSA 98.06, QED 0.67
Compound (SMILES): CC(=O)Nc1cc(N2CCC[C@H]2COc2ccccn2)nc(-n2nc(C)cc2C)n1
InChIKey: MDXHAAVALMQUQH-KRWDZBQOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 407.48, ALogP 2.68, HBA 8, HBD 1, PSA 98.06, QED 0.67
Compound (SMILES): COC[C@H]1C[C@H](OC)CN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FCRJTICZALDLSZ-CABCVRRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 374.45, ALogP 1.48, HBA 8, HBD 1, PSA 94.4, QED 0.82
Compound (SMILES): COC[C@H]1C[C@@H](OC)CN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FCRJTICZALDLSZ-HUUCEWRRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.45, ALogP 1.48, HBA 8, HBD 1, PSA 94.4, QED 0.82
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-c2ccc(C)o2)n1
InChIKey: HGXZPEGELGIADN-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 330.39, ALogP 2.62, HBA 6, HBD 1, PSA 80.49, QED 0.91
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
InChIKey: FUVNRKYQMRDBFA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by enzyme immunoassay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 299.36, ALogP 2.34, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): Cc1ccc(-c2cn(-c3ccc(S(C)(=O)=O)cc3)nn2)cc1
InChIKey: UUNZESIYFMFDGC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by enzyme immunoassay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.38, ALogP 2.65, HBA 5, HBD 0, PSA 64.85, QED 0.75
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(S(C)(=O)=O)cc3)nn2)cc1
InChIKey: HQANSWKPIXZJFZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by enzyme immunoassay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.38, ALogP 2.35, HBA 6, HBD 0, PSA 74.08, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2cn(-c3ccc(S(C)(=O)=O)cc3)nn2)cc1
InChIKey: QLIKKZAXKXHUTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.4, HBA 6, HBD 0, PSA 68.09, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)nn2)cc1
InChIKey: BNDJAGQGLAJXIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by enzyme immunoassay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 333.8, ALogP 2.99, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)nn2)cc1
InChIKey: TULSRFAOYNXAQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by enzyme immunoassay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 317.35, ALogP 2.48, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): Nc1ccc(S(O)(O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: SHKMLSMZQBYRIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrase assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 337.41, ALogP 0.9, HBA 9, HBD 5, PSA 164.45, QED 0.51
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: JYUWGEYEISNAQW-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 559.75, ALogP 4.32, HBA 7, HBD 2, PSA 116.67, QED 0.25
Compound (SMILES): CCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H](C)CC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JJMPZKDTRWEIEO-COFKYPDJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 532.7, ALogP 3.58, HBA 6, HBD 2, PSA 113.01, QED 0.34
Compound (SMILES): CCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H](C)CC)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: RAFMKPCHMCAUQI-RFLWCCGPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 559.75, ALogP 4.18, HBA 7, HBD 2, PSA 116.67, QED 0.29
Compound (SMILES): Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O
InChIKey: GBBJCSTXCAQSSJ-XQXXSGGOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.22, ALogP -1.57, HBA 6, HBD 3, PSA 104.55, QED 0.6
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)cc2oc1=O
InChIKey: YQPJDDSMIOAJBS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 481.5, ALogP 5.83, HBA 7, HBD 0, PSA 91.77, QED 0.21
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)cc2OC1=O
InChIKey: ZTWQZGIOXRCDQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 483.52, ALogP 5.19, HBA 7, HBD 0, PSA 87.86, QED 0.2
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-c2cccs2)n1
InChIKey: JSBYWPLAHJGGCH-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 332.43, ALogP 2.78, HBA 6, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): COC[C@@H]1CCCN1c1cc(NC(C)=O)nc(-c2cccs2)n1
InChIKey: JSBYWPLAHJGGCH-LBPRGKRZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 332.43, ALogP 2.78, HBA 6, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): COC[C@@H]1CCCN1c1cc(NC(C)=O)nc(-c2nccs2)n1
InChIKey: YUBORDSDHOFYPC-NSHDSACASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 333.42, ALogP 2.17, HBA 7, HBD 1, PSA 80.24, QED 0.9
Compound (SMILES): COc1cncc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: ZPOFECDYIXUBJD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 338.37, ALogP 2.31, HBA 7, HBD 1, PSA 94.82, QED 0.78
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2O)nc(-n2nc(C)cc2C)n1
InChIKey: MDTXXSDPNKPXPF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 323.36, ALogP 2.61, HBA 6, HBD 2, PSA 92.93, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nncc2-c2ccccc2)cc1
InChIKey: XGZRZTKRJGVGSI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by enzyme immunoassay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 299.36, ALogP 2.34, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): Cc1ccc(-c2cnnn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ZICPVCHQEIJFKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by enzyme immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.38, ALogP 2.65, HBA 5, HBD 0, PSA 64.85, QED 0.75
Compound (SMILES): COc1ccc(-c2cnnn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ZNJHGPCAFLJJHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by enzyme immunoassay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 329.38, ALogP 2.35, HBA 6, HBD 0, PSA 74.08, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2cnnn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ZSGDYNVQAVIADC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by enzyme immunoassay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 342.42, ALogP 2.4, HBA 6, HBD 0, PSA 68.09, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1
InChIKey: LQLMDXCOZKEIKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by enzyme immunoassay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 333.8, ALogP 2.99, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nncc2-c2ccc(F)cc2)cc1
InChIKey: MANXWVSKLAIORX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by enzyme immunoassay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 317.35, ALogP 2.48, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2)cc1
InChIKey: QMZQZXVEFMMDKK-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 526.66, ALogP 3.45, HBA 6, HBD 3, PSA 116.17, QED 0.33
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: MQZZULHKSPXDHA-IZZNHLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 553.71, ALogP 4.05, HBA 7, HBD 3, PSA 119.83, QED 0.26
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: XBIGEWVREAYQBP-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 540.68, ALogP 3.98, HBA 6, HBD 3, PSA 116.17, QED 0.27
Compound (SMILES): Cc1ccccc1-n1c(=O)c2ccccc2n2cnnc12
InChIKey: PGPCDIBJNJCRKO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.3, ALogP 2.34, HBA 5, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4ccc(OC)cc4)oc3C)cc2oc1=O
InChIKey: DJHHHMLJJOYVSP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 435.43, ALogP 4.17, HBA 8, HBD 0, PSA 101, QED 0.31
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4ccc(OC)cc4)oc3C)cc2OC1=O
InChIKey: VWBNKCDXJTZDIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 437.45, ALogP 3.53, HBA 8, HBD 0, PSA 97.09, QED 0.31
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4cccc(OC)c4)oc3C)cc2oc1=O
InChIKey: CVQDRFJTXXPSCU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 435.43, ALogP 4.17, HBA 8, HBD 0, PSA 101, QED 0.31
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4cccc(OC)c4)oc3C)cc2OC1=O
InChIKey: LOADVFFIHKSVTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 437.45, ALogP 3.53, HBA 8, HBD 0, PSA 97.09, QED 0.31
Compound (SMILES): O=C(Nc1cccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)c1)c1ccc(-c2ccccc2)cc1
InChIKey: IIGRUZXPSNFKHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from 5HT1B receptor expressed in CHO cells
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 500, ALogP 4.27, HBA 6, HBD 2, PSA 79.26, QED 0.41
Compound (SMILES): Cc1ccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ADETWEPXXIGKFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from 5HT1B receptor expressed in CHO cells
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OZAJLQLEAWUZSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from 5HT1B receptor expressed in CHO cells
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 514.03, ALogP 4.58, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)C1CCCCC1
InChIKey: MIHOQPRBLAIHGB-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 443.98, ALogP 3.18, HBA 6, HBD 2, PSA 79.26, QED 0.74
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: ARJVZLAQUOSIFR-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 567.73, ALogP 4.59, HBA 7, HBD 3, PSA 119.83, QED 0.2
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AOYQNSAQRCGHJH-AOLGGSBGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.117 nM (pChEMBL 9.930000305175781)
Descriptors: MW 540.68, ALogP 3.84, HBA 6, HBD 3, PSA 116.17, QED 0.3
Compound (SMILES): CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: OIOKJSPMDFSKEA-JAMKYWPSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 567.73, ALogP 4.44, HBA 7, HBD 3, PSA 119.83, QED 0.23
Compound (SMILES): CCOC(=O)Nc1cc(NCCCCN(CC)CC)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1
InChIKey: JAMASXYVIJBNCE-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 512.66, ALogP 6.46, HBA 7, HBD 2, PSA 92.27, QED 0.21
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1
InChIKey: ZDXMLEQEMNLCQG-UHFFFAOYSA-N
Target: Acetolactate synthase catalytic subunit, mitochondrial (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07342
Assay: Inhibition of Saccharomyces cerevisiae acetohydroxyacid synthase by colorimetric assay
Measurement: Ki = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 364.38, ALogP 1.39, HBA 7, HBD 2, PSA 127.35, QED 0.78
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIKey: DBAKFASWICGISY-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro inhibition of histamine-induced contractions in guinea pig ileum
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Cc1ccc2occ(/C=C3/SC(=O)NC3=O)c(=O)c2c1
InChIKey: WPOCVLITZMUDQK-VZUCSPMQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in Albino rat kidney assessed as decrease in NADPH concentration by spectrophotometrically
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 287.3, ALogP 2.43, HBA 5, HBD 1, PSA 76.38, QED 0.82
Compound (SMILES): CC(C)c1ccc2occ(/C=C3/SC(=O)NC3=O)c(=O)c2c1
InChIKey: ILONWAFTAOWDOK-AWNIVKPZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in Albino rat kidney assessed as decrease in NADPH concentration by spectrophotometrically
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 315.35, ALogP 3.24, HBA 5, HBD 1, PSA 76.38, QED 0.86
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4ccc(C(C)(C)C)cc4)oc3C)cc2oc1=O
InChIKey: CZWVOYZQAGCEKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.51, ALogP 5.46, HBA 7, HBD 0, PSA 91.77, QED 0.28
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4ccc(C(C)(C)C)cc4)oc3C)cc2OC1=O
InChIKey: KORIKKLQSZIORK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 463.53, ALogP 4.82, HBA 7, HBD 0, PSA 87.86, QED 0.29
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4ccc(C)cc4)oc3C)cc2oc1=O
InChIKey: XUOPAPBJOVSLAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.43, ALogP 4.47, HBA 7, HBD 0, PSA 91.77, QED 0.34
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4ccc(C)cc4)oc3C)cc2OC1=O
InChIKey: ZFDZIRUIUDMWMJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 421.45, ALogP 3.83, HBA 7, HBD 0, PSA 87.86, QED 0.34
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2CSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIKey: HXYXHOWEKCGYDL-MZMPZRCHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 free reverse transcriptase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.53, ALogP 5.41, HBA 4, HBD 1, PSA 54.98, QED 0.39
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccccc1F
InChIKey: OUKGWHNUYSNLLP-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 455.92, ALogP 3.05, HBA 6, HBD 2, PSA 79.26, QED 0.62
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1cccnc1
InChIKey: SSRALUHRQZHILF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.92, ALogP 2.31, HBA 7, HBD 2, PSA 92.15, QED 0.63
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: WOIXJLRZNJNXII-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 528.06, ALogP 4.43, HBA 6, HBD 2, PSA 79.26, QED 0.37
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)C1CCN(c2ccc(C#N)cc2)CC1
InChIKey: YZFZSTLDYUGIKG-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 546.08, ALogP 3.39, HBA 8, HBD 2, PSA 106.29, QED 0.49
Compound (SMILES): CN(C)CCC1=CC(Cc2ccccc2)c2ccccc21
InChIKey: CKYIFJXFLBXUQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 277.41, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc2/C1=C\c1ccccc1
InChIKey: KRAFDWDSBDERGJ-FSGOGVSDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 494.66, ALogP 6.92, HBA 3, HBD 1, PSA 49.41, QED 0.3
Compound (SMILES): CC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc2C1
InChIKey: JIKAKDQZRABPAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 406.55, ALogP 4.92, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): COc1cccc(S(=O)(=O)N(C[C@H]2CCCO2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3)C(=O)O2)c1
InChIKey: BKVPEHBIRUOJPV-SFGWMHHMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 623.73, ALogP 2.98, HBA 8, HBD 2, PSA 134.71, QED 0.3
Compound (SMILES): COc1cccc(S(=O)(=O)N(C[C@H]2CCCO2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(F)c3)C(=O)O2)c1
InChIKey: YZANKHXQXBZCRU-SFGWMHHMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 641.72, ALogP 3.12, HBA 8, HBD 2, PSA 134.71, QED 0.29
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(C)=O)c2)C(=O)O1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: SVUKPVAZOQBBLZ-JBOPEPDTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.232 nM (pChEMBL 9.630000114440918)
Descriptors: MW 651.78, ALogP 4.05, HBA 8, HBD 2, PSA 142.55, QED 0.23
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(C)=O)c2)C(=O)O1)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: FFJZPCRKWWUHPO-KGSQQFLHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 678.83, ALogP 4.65, HBA 9, HBD 2, PSA 146.21, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(C)=O)cc1
InChIKey: ANLVVMZSLVRVEZ-PNTFMKQHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.117 nM (pChEMBL 9.930000305175781)
Descriptors: MW 519.66, ALogP 1.95, HBA 6, HBD 3, PSA 125.04, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(C)=O)C(C)C)cc1
InChIKey: VKLUHZYRUNUZJT-VJGNERBWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 547.72, ALogP 2.59, HBA 6, HBD 3, PSA 125.04, QED 0.33
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1)C(C)C
InChIKey: DALVSHGZPWVICD-WEWMWRJBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.099 nM (pChEMBL 10)
Descriptors: MW 574.77, ALogP 3.19, HBA 7, HBD 3, PSA 128.7, QED 0.29
Compound (SMILES): CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: XUMNCVSFLFPGJH-IARZGTGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 561.75, ALogP 3.13, HBA 6, HBD 3, PSA 125.04, QED 0.27
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)[C@H](O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2
InChIKey: NIYGLRKUBPNXQS-FYYLOGMGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 467.59, ALogP 3.14, HBA 6, HBD 2, PSA 102.66, QED 0.72
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4cccc(C)c4)oc3C)cc2oc1=O
InChIKey: NATAHZDMVJBKML-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma in U2OS cells by transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.43, ALogP 4.47, HBA 7, HBD 0, PSA 91.77, QED 0.34
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4cccc(C)c4)oc3C)cc2OC1=O
InChIKey: DHWHGZTWBWPUBI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 421.45, ALogP 3.83, HBA 7, HBD 0, PSA 87.86, QED 0.34
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3nc(-c4cccc(C(F)(F)F)c4)oc3C)cc2oc1=O
InChIKey: QPYZDZWUZYOQOG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 473.4, ALogP 5.18, HBA 7, HBD 0, PSA 91.77, QED 0.28
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4cccc(C(F)(F)F)c4)oc3C)cc2OC1=O
InChIKey: KEJLYINOCVZDJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 475.42, ALogP 4.54, HBA 7, HBD 0, PSA 87.86, QED 0.29
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2cccs2)cc1
InChIKey: FFMUPSTZOVMHKU-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 520.06, ALogP 4.64, HBA 7, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccsc2)cc1
InChIKey: GMBKHKITOVCYNS-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 520.06, ALogP 4.64, HBA 7, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1cccc(-c2cccs2)c1
InChIKey: XCLSUCUSUODVIU-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 520.06, ALogP 4.64, HBA 7, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1cccc(-c2ccsc2)c1
InChIKey: IIJOEYPWABJIOZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 520.06, ALogP 4.64, HBA 7, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccc3ncccc3c2)cc1
InChIKey: LDFHMYVFAPMKFW-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 565.08, ALogP 5.13, HBA 7, HBD 2, PSA 92.15, QED 0.3
Compound (SMILES): Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2cccc3cccnc23)cc1
InChIKey: YXEKTZFDSSZQIH-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 565.08, ALogP 5.13, HBA 7, HBD 2, PSA 92.15, QED 0.3
Compound (SMILES): CC1=C(CCN2CCCC2)c2cc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)ccc2C1
InChIKey: SNXKTAGJZJNICJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.09, ALogP 6.48, HBA 4, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): CC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3cccc4ccccc34)ccc2C1
InChIKey: LJDDOHSDSJQCGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 406.55, ALogP 4.92, HBA 3, HBD 1, PSA 49.41, QED 0.63