lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCNc1ccc2nnn3c4ccc(Br)cc4c(=O)c1c23
InChIKey: QFLIDLCNJLCZDM-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 by spectrophotometry
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 385.26, ALogP 4.05, HBA 5, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c(=O)c1c(NCCc3ccccc3)ccc3nnn2c31
InChIKey: QGIGJBHMZUIDIZ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 by spectrophotometry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 370.41, ALogP 3.5, HBA 6, HBD 1, PSA 68.52, QED 0.48
Compound (SMILES): O=c1c2ccccc2n2nnc3ccc(NCCc4ccccc4)c1c32
InChIKey: XPHQKNLQEDCNNQ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 by spectrophotometry
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 340.39, ALogP 3.49, HBA 5, HBD 1, PSA 59.29, QED 0.51
Compound (SMILES): CC(C(=O)Nc1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1
InChIKey: HQSSEGBEYORUBY-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 by Flour de Lys assay
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 394.47, ALogP 6.04, HBA 3, HBD 2, PSA 61.69, QED 0.41
Compound (SMILES): c1cc2nc(N3CCN4CCC3CC4)oc2cn1
InChIKey: AJMDHGFXFDUETC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 244.3, ALogP 1.51, HBA 5, HBD 0, PSA 45.4, QED 0.76
Compound (SMILES): c1cnc2oc(N3CCN4CCC3CC4)nc2c1
InChIKey: DNBUHXJXKUSPHI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 244.3, ALogP 1.51, HBA 5, HBD 0, PSA 45.4, QED 0.76
Compound (SMILES): Brc1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: MJSSERWIBBMXQD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 323.19, ALogP 2.27, HBA 5, HBD 0, PSA 45.4, QED 0.81
Compound (SMILES): Clc1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: XJNOJISWTROLSF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 278.74, ALogP 2.16, HBA 5, HBD 0, PSA 45.4, QED 0.8
Compound (SMILES): Fc1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: ZLUOOMMZUAJVNO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 262.29, ALogP 1.65, HBA 5, HBD 0, PSA 45.4, QED 0.78
Compound (SMILES): Cc1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: HKGCNQMLKXHLLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 6.66 nM (pChEMBL 8.180000305175781)
Descriptors: MW 258.32, ALogP 1.82, HBA 5, HBD 0, PSA 45.4, QED 0.78
Compound (SMILES): CCc1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: PSCRTYZAAGWMLR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 272.35, ALogP 2.07, HBA 5, HBD 0, PSA 45.4, QED 0.84
Compound (SMILES): O=C(NC1CCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: YPYAVTIMRWXDIE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 515.83, ALogP 5.81, HBA 6, HBD 1, PSA 77.63, QED 0.35
Compound (SMILES): O=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: BFLRUXLFRXIHPT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 529.86, ALogP 6.2, HBA 6, HBD 1, PSA 77.63, QED 0.32
Compound (SMILES): O=C(NC1CCCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: NFCQGCGDHNTSCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 543.89, ALogP 6.59, HBA 6, HBD 1, PSA 77.63, QED 0.28
Compound (SMILES): O=C(NCC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: PLZFUUKVNRPBHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 543.89, ALogP 6.45, HBA 6, HBD 1, PSA 77.63, QED 0.29
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1)N1CCN(c2ccccc2)CC1
InChIKey: GMRLJRWSLCMQTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 8.01 nM (pChEMBL 8.100000381469727)
Descriptors: MW 602.92, ALogP 5.56, HBA 7, HBD 0, PSA 72.08, QED 0.25
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: KYADEOHRGYKBSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 637.37, ALogP 6.21, HBA 7, HBD 0, PSA 72.08, QED 0.22
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: GRMXQYWFTJWKRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 671.81, ALogP 6.86, HBA 7, HBD 0, PSA 72.08, QED 0.2
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3nn(-c4ccccc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)CC2)c1C
InChIKey: QZMCMRPFTDOMHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 630.98, ALogP 6.17, HBA 7, HBD 0, PSA 72.08, QED 0.22
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1)N1CCN(c2ncccn2)CC1
InChIKey: ZRBUOWPRJWXPHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 604.9, ALogP 4.35, HBA 9, HBD 0, PSA 97.86, QED 0.28
Compound (SMILES): O=P(O)(O)COc1ccc(-c2cccnc2)c2c1-c1ncsc1C2
InChIKey: NWTLEPFGQNCFDX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver recombinant FBPase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 360.33, ALogP 3.29, HBA 5, HBD 2, PSA 92.54, QED 0.54
Compound (SMILES): O=P(O)(O)COc1ccc(-c2ccncc2)c2c1-c1ncsc1C2
InChIKey: IWDOFBSAXXYNKB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver recombinant FBPase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 360.33, ALogP 3.29, HBA 5, HBD 2, PSA 92.54, QED 0.54
Compound (SMILES): O=P(O)(O)COc1ccc(-c2cncnc2)c2c1-c1ncsc1C2
InChIKey: PRMBOZWFZWHTPE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver recombinant FBPase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 361.32, ALogP 2.69, HBA 6, HBD 2, PSA 105.43, QED 0.54
Compound (SMILES): NC(=O)c1ccc(OCP(=O)(O)O)c2c1Cc1scnc1-2
InChIKey: APAVSBDDVLUPIF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver recombinant FBPase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 326.27, ALogP 1.33, HBA 5, HBD 3, PSA 122.74, QED 0.62
Compound (SMILES): CNC(=O)c1ccc(OCP(=O)(O)O)c2c1Cc1scnc1-2
InChIKey: YBWLORZYAZYADS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver recombinant FBPase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 340.3, ALogP 1.59, HBA 5, HBD 3, PSA 108.75, QED 0.62
Compound (SMILES): C#CCOc1ccccc1/C=C/C(=O)c1ccc(OC)cc1
InChIKey: LDBKMFQLVKTGQH-JLHYYAGUSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.33, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): CC(=O)OCCCCCCCCCCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: OPGZSPBBHSVJFB-NCELDCMTSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 510.71, ALogP 6.2, HBA 7, HBD 1, PSA 99.13, QED 0.1
Compound (SMILES): CC(C)(C)C(=O)OCCCCCCCCCCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: ZGPBNUQANNPCIQ-YYADALCUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 552.79, ALogP 7.23, HBA 7, HBD 1, PSA 99.13, QED 0.08
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCCCCCCCCCCN=[N+]=[N-])C(=O)O1
InChIKey: VDJVOLAXYVCRCG-PTGBLXJZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 493.69, ALogP 6.95, HBA 6, HBD 1, PSA 121.59, QED 0.05
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\CCCCCCCCCCCCCCCN)C(=O)O1
InChIKey: QQZHIJVXRNHFGH-PTGBLXJZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 467.69, ALogP 5.6, HBA 6, HBD 2, PSA 98.85, QED 0.15
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2cccc(O)c2)n1
InChIKey: BVILRROQNWDJLL-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.35, ALogP 2.77, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): COc1cc(C(=O)CSc2nc(C)cc(C)n2)ccc1O
InChIKey: FYAIVZMAMPHELE-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.37, ALogP 2.78, HBA 6, HBD 1, PSA 72.31, QED 0.52
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc3c(c2)OCO3)n1
InChIKey: JXQZKLGNFTXIKS-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.36, ALogP 2.8, HBA 6, HBD 0, PSA 61.31, QED 0.49
Compound (SMILES): COc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1
InChIKey: UZKCWMIGVQICOC-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.37, ALogP 3.08, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): Cc1cc(C)nc(NCc2ccc(O)c(O)c2)n1
InChIKey: BXUDLAZFJYWMFQ-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 245.28, ALogP 2.12, HBA 5, HBD 3, PSA 78.27, QED 0.72
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(O)c(O)c2)oc1C
InChIKey: MVGGHOKPKRVPIN-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP 2.24, HBA 4, HBD 3, PSA 82.7, QED 0.74
Compound (SMILES): Cc1cc(C(=O)NCCc2ccc(O)c(O)c2)oc1C
InChIKey: WJDKMPMCRDGFHG-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.3, ALogP 2.28, HBA 4, HBD 3, PSA 82.7, QED 0.75
Compound (SMILES): N#Cc1cccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1
InChIKey: LRTGRMVLKUMFNZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.83, ALogP 5.04, HBA 5, HBD 1, PSA 88.15, QED 0.5
Compound (SMILES): O=C(COc1cccc(F)c1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: ZCEGVLYETRDGJO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 1994 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.81, ALogP 5.3, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): COc1cccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1
InChIKey: FNNYXRVJESMEDG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 12880 nM (pChEMBL 4.889999866485596)
Descriptors: MW 408.84, ALogP 5.17, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): O=C(COc1cccc([N+](=O)[O-])c1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: LQPRDZOCWJBERO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 26490 nM (pChEMBL 4.579999923706055)
Descriptors: MW 423.81, ALogP 5.07, HBA 6, HBD 1, PSA 107.5, QED 0.34
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1
InChIKey: NKJJAHBQNXVUNA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.84, ALogP 5.47, HBA 4, HBD 1, PSA 64.36, QED 0.49
Compound (SMILES): CCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIKey: KMBCOEXQZPCFIB-XDHOZWIPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 316.33, ALogP 4.2, HBA 4, HBD 1, PSA 59.92, QED 0.49
Compound (SMILES): CCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIKey: TUBGAHMSUYZNEG-DEDYPNTBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 330.36, ALogP 4.59, HBA 4, HBD 1, PSA 59.92, QED 0.35
Compound (SMILES): CCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIKey: IGOHEYVUSMLPPS-KGENOOAVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 344.39, ALogP 4.98, HBA 4, HBD 1, PSA 59.92, QED 0.32
Compound (SMILES): CCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIKey: SDRGNRVOMGIPIW-PXLXIMEGSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 358.41, ALogP 5.37, HBA 4, HBD 1, PSA 59.92, QED 0.28
Compound (SMILES): CCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIKey: YKBZVEVKCOCCFO-XQNSMLJCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 372.44, ALogP 5.76, HBA 4, HBD 1, PSA 59.92, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3nnn2c31
InChIKey: LSQHWHZFWZDGIV-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 by spectrophotometry
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 353.38, ALogP 1.83, HBA 7, HBD 1, PSA 91.58, QED 0.33
Compound (SMILES): C[N+](C)([O-])CCNc1ccc2nnn3c4ccccc4c(=O)c1c23
InChIKey: DRRKWTDLCSUFQB-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 by spectrophotometry
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 323.36, ALogP 1.82, HBA 6, HBD 1, PSA 82.35, QED 0.35
Compound (SMILES): C[N+](C)([O-])CCNc1ccc2nnn3c4ccc(Br)cc4c(=O)c1c23
InChIKey: RJCBTCWMRKLWNM-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 by spectrophotometry
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 402.25, ALogP 2.58, HBA 6, HBD 1, PSA 82.35, QED 0.32
Compound (SMILES): CC(NS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1
InChIKey: KBIYVGIDQMDTMC-YZSQISJMSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 by Flour de Lys assay
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 430.53, ALogP 5.34, HBA 4, HBD 2, PSA 78.76, QED 0.41
Compound (SMILES): CC(CSc1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1
InChIKey: WEGBYIMIALFDLG-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 by Flour de Lys assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 397.54, ALogP 7.19, HBA 3, HBD 1, PSA 32.59, QED 0.28
Compound (SMILES): O=c1nc2oc3ccc4ccccc4c3cc-2c(=O)n1-c1ccccc1
InChIKey: KIPCUWCLMUBIQX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 by Flour de Lys assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 340.34, ALogP 3.6, HBA 5, HBD 0, PSA 65.1, QED 0.35
Compound (SMILES): O=c1nc2oc3ccccc3cc-2c(=O)[nH]1
InChIKey: BFMCRAXOACCPEL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 by Flour de Lys assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 214.18, ALogP 0.98, HBA 4, HBD 1, PSA 75.96, QED 0.57
Compound (SMILES): CCC(C)c1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: KTKUQURYWSDAJX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 300.41, ALogP 3.02, HBA 5, HBD 0, PSA 45.4, QED 0.87
Compound (SMILES): c1ccc(-c2cnc3nc(N4CCN5CCC4CC5)oc3c2)cc1
InChIKey: GVXOUUHOWGMCHF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 320.4, ALogP 3.17, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): Cc1ccc2oc(N3CCN4CCC3CC4)nc2n1
InChIKey: BSNKYWSMUAGMDO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 258.32, ALogP 1.82, HBA 5, HBD 0, PSA 45.4, QED 0.78
Compound (SMILES): Clc1cnc2oc(N3CCN4CCC3CC4)nc2c1
InChIKey: KZCFXYPUJPOLMF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 278.74, ALogP 2.16, HBA 5, HBD 0, PSA 45.4, QED 0.8
Compound (SMILES): c1ccc(-c2cnc3oc(N4CCN5CCC4CC5)nc3c2)cc1
InChIKey: DGQFNXAQPQDMLO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 320.4, ALogP 3.17, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): Cc1ccc2nc(N3CCN4CCC3CC4)oc2n1
InChIKey: LPVJMOSCTXWSBO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 258.32, ALogP 1.82, HBA 5, HBD 0, PSA 45.4, QED 0.78
Compound (SMILES): CN1Cc2cccc(C(N)=O)c2C1=O
InChIKey: QOVRDWMLHZBTCW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 190.2, ALogP 0.37, HBA 2, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): CC(C)CN1Cc2cccc(C(N)=O)c2C1=O
InChIKey: ZDLOUHSDCHQCBB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 232.28, ALogP 1.4, HBA 2, HBD 1, PSA 63.4, QED 0.86
Compound (SMILES): CC1CCCC(C)N1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: FCULAZHPQKEBOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 558.9, ALogP 6.05, HBA 7, HBD 1, PSA 80.87, QED 0.31
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)CC1
InChIKey: SMCNFDJKVMEKSB-MOBUCQHHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 543.89, ALogP 6.45, HBA 6, HBD 1, PSA 77.63, QED 0.3
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)CC1
InChIKey: SMCNFDJKVMEKSB-UKIBZPOASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 543.89, ALogP 6.45, HBA 6, HBD 1, PSA 77.63, QED 0.3
Compound (SMILES): C[C@@H]1CCCC[C@@H]1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: XNTZIHJNBFBASY-ZHRRBRCNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 543.89, ALogP 6.45, HBA 6, HBD 1, PSA 77.63, QED 0.3
Compound (SMILES): O=C(NCc1ccccc1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: IVXWLXIIFNELOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 537.84, ALogP 6.07, HBA 6, HBD 1, PSA 77.63, QED 0.27
Compound (SMILES): Cc1cccc(C)c1CNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: BWHTYBPCFBJHPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 565.89, ALogP 6.69, HBA 6, HBD 1, PSA 77.63, QED 0.24
Compound (SMILES): Cc1cc(Cl)cc(C)c1CNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: LUDGSQMLVCYSNH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 600.34, ALogP 7.34, HBA 6, HBD 1, PSA 77.63, QED 0.21
Compound (SMILES): C#CCOc1ccccc1/C=C/C(=O)c1ccc(OC)cc1OC
InChIKey: ADCQBGUGXNHEEI-FMIVXFBMSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.36, ALogP 3.61, HBA 4, HBD 0, PSA 44.76, QED 0.44
Compound (SMILES): C#CCOc1ccccc1/C=C/C(=O)c1ccc(OC)c(OC)c1OC
InChIKey: MMVSDOQMWBPQOU-ZRDIBKRKSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 3.62, HBA 5, HBD 0, PSA 53.99, QED 0.41
Compound (SMILES): C#CCOc1cccc(/C=C/C(=O)c2ccc(OC)cc2)c1
InChIKey: KUPJHOYKYOOGRA-KPKJPENVSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.33, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): C#CCOc1cccc(/C=C/C(=O)c2ccc(OC)cc2OC)c1
InChIKey: DAIJPFJDWOBTFK-DHZHZOJOSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.36, ALogP 3.61, HBA 4, HBD 0, PSA 44.76, QED 0.44
Compound (SMILES): C#CCOc1cccc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)c1
InChIKey: BNRSGICIOHHHGO-PKNBQFBNSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 352.39, ALogP 3.62, HBA 5, HBD 0, PSA 53.99, QED 0.41
Compound (SMILES): C#CCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1
InChIKey: NGBWKHXKSQXKSS-AWNIVKPZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.33, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): CC(=O)NCCCCCCCCCCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: RJUACEWMHRIDGA-NCELDCMTSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 509.73, ALogP 5.78, HBA 6, HBD 2, PSA 101.93, QED 0.13
Compound (SMILES): CC(C)CC(C/C=C1/CC(O)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: DYPYAFVOTZYYQA-MFOYZWKCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from recombinant PKCalpha
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 368.51, ALogP 4.24, HBA 5, HBD 1, PSA 72.83, QED 0.51
Compound (SMILES): CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NC(C)CN1CCCN(c2ncccn2)CC1
InChIKey: HCLCPEQNORBHIY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.56, ALogP 3.55, HBA 7, HBD 1, PSA 87.39, QED 0.54
Compound (SMILES): CCCc1nc(-c2ccccc2)oc1C(=O)NC(C)CN1CCN(c2ncccn2)CC1
InChIKey: YPQGHFUUPYKNGV-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 3.02, HBA 7, HBD 1, PSA 87.39, QED 0.58
Compound (SMILES): CC(C)NCC(=O)c1ccc(O)c(O)c1
InChIKey: BIQMIYWSZZTXEX-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 209.25, ALogP 1.28, HBA 4, HBD 3, PSA 69.56, QED 0.52
Compound (SMILES): COCc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)c1C#N
InChIKey: MSOUCVXDWWIFTI-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 344.39, ALogP 2.79, HBA 7, HBD 2, PSA 103.44, QED 0.47
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc(O)c(O)c1
InChIKey: WBAWUASZGVESNJ-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 344.32, ALogP 2.6, HBA 7, HBD 2, PSA 102.29, QED 0.49
Compound (SMILES): O=C(Cn1cnnc1)c1ccc(O)c(O)c1
InChIKey: QXLDHJYXCUEFRK-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 219.2, ALogP 0.57, HBA 6, HBD 2, PSA 88.24, QED 0.58
Compound (SMILES): Cc1cnn(CC(=O)c2ccc(O)c(O)c2)c1
InChIKey: QPQYGSJBZGMXHI-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.35, QED 0.62
Compound (SMILES): O=C(COc1ccc(C(F)(F)F)cc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: JLIGZUVIVORBQB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 446.81, ALogP 6.18, HBA 4, HBD 1, PSA 64.36, QED 0.4
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: DDKDHMKPGVKGLD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 413.26, ALogP 5.82, HBA 4, HBD 1, PSA 64.36, QED 0.45
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIKey: PLJJEQKNYRYSNX-JJIBRWJFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 386.47, ALogP 6.15, HBA 4, HBD 1, PSA 59.92, QED 0.22
Compound (SMILES): CCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIKey: PZOAKWJCIFLPPI-XIEYBQDHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 400.49, ALogP 6.54, HBA 4, HBD 1, PSA 59.92, QED 0.19
Compound (SMILES): CCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIKey: XPHSYXBWDXNBSX-LGUFXXKBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 414.52, ALogP 6.93, HBA 4, HBD 1, PSA 59.92, QED 0.17
Compound (SMILES): CCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIKey: YJERIHVZXONWLY-NHFJDJAPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 428.55, ALogP 7.32, HBA 4, HBD 1, PSA 59.92, QED 0.15
Compound (SMILES): CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCNC(=O)CCC#Cc3nc(NCc4cccc(Cl)c4)c4ncn([C@H]5[C@H](O)[C@H](O)[C@]6(C(=O)NC)C[C@H]56)c4n3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: JZTKEWSGKUCOKF-ARJDYGHHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1205.86
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCC(=O)NCCNC(=O)CCCCC4SCC5NC(=O)NC54)nc31)[C@H](O)[C@@H]2O
InChIKey: JTCAHGYSBRRENF-CZYGWXBJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 793.35, ALogP 1.21, HBA 12, HBD 8, PSA 224.52, QED 0.06
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCC(=O)NCCNC(=O)CCCCCNC(=O)CCCCC4SCC5NC(=O)NC54)nc31)[C@H](O)[C@@H]2O
InChIKey: AHJQRNYCTYLVOX-QAWYQWHFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 906.51, ALogP 1.89, HBA 13, HBD 9, PSA 253.62, QED 0.04
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(-c4nnn(-c5ccc(N=C=S)cc5)c4CCCCc4cn(-c5ccc(N=C=S)cc5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: JJHMVUVXWHHHSU-WJVBKUEQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 885.44, ALogP 5.98, HBA 18, HBD 4, PSA 211.33, QED 0.05
Compound (SMILES): NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-VIFPVBQESA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 by Flour de Lys assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)C1
InChIKey: UYKJSYAQDGARFD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 424.55, ALogP 4.53, HBA 4, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): CCN(C)C1CCN(C(=O)c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)C1
InChIKey: RMWZNHNQKCWGGE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 438.58, ALogP 4.92, HBA 4, HBD 0, PSA 41.37, QED 0.43
Compound (SMILES): N#Cc1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: GIIQRVOSLPMHTH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 269.31, ALogP 1.38, HBA 6, HBD 0, PSA 69.19, QED 0.78
Compound (SMILES): c1cc(-c2cnc3nc(N4CCN5CCC4CC5)oc3c2)n[nH]1
InChIKey: YIVPWPXEISZQBJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 310.36, ALogP 1.9, HBA 6, HBD 1, PSA 74.08, QED 0.78
Compound (SMILES): c1cncc(-c2cnc3nc(N4CCN5CCC4CC5)oc3c2)c1
InChIKey: YQHWAEYSPGKCMQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 321.38, ALogP 2.57, HBA 6, HBD 0, PSA 58.29, QED 0.72
Compound (SMILES): c1ncc(-c2cnc3nc(N4CCN5CCC4CC5)oc3c2)cn1
InChIKey: UHVCBLPINYVBIX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 322.37, ALogP 1.96, HBA 7, HBD 0, PSA 71.18, QED 0.71
Compound (SMILES): c1ccc(Oc2cnc3nc(N4CCN5CCC4CC5)oc3c2)cc1
InChIKey: XLQUWSDQEGGAEN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 336.4, ALogP 3.3, HBA 6, HBD 0, PSA 54.63, QED 0.73
Compound (SMILES): Cc1nc2nc(N3CCN4CCC3CC4)oc2cc1F
InChIKey: NMVUENQHTGODKP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 276.31, ALogP 1.95, HBA 5, HBD 0, PSA 45.4, QED 0.8
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIKey: AEDVPHAKDUNUHG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 258.32, ALogP 2.07, HBA 2, HBD 1, PSA 63.4, QED 0.88
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCNC1)C2
InChIKey: JQZSJDHTHHCKLG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 245.28, ALogP 0.1, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCNCC1)C2
InChIKey: KISOFIKBJFDVKM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 259.31, ALogP 0.49, HBA 3, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCCNC1)C2
InChIKey: DXXLJBKLKLFCHK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 259.31, ALogP 0.49, HBA 3, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CC1CCCN1)C2
InChIKey: XGTOVXYKFYVZOQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 259.31, ALogP 0.49, HBA 3, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CC1CCNCC1)C2
InChIKey: USEJUINGLOHDIJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 273.34, ALogP 0.74, HBA 3, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CC1CCCNC1)C2
InChIKey: JPZJMFCHXFYJPI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 273.34, ALogP 0.74, HBA 3, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): C[C@H]1CCCC[C@@H]1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: XNTZIHJNBFBASY-AOMKIAJQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 543.89, ALogP 6.45, HBA 6, HBD 1, PSA 77.63, QED 0.3
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: AEMUPACUOBYQEJ-UNMCSNQZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 545.86, ALogP 5.17, HBA 7, HBD 2, PSA 97.86, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: WEYJTDVUTJSPAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 503.82, ALogP 5.67, HBA 6, HBD 1, PSA 77.63, QED 0.38
Compound (SMILES): CCC(C)(C)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: CKHGPEKVIFFDTM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 517.85, ALogP 6.06, HBA 6, HBD 1, PSA 77.63, QED 0.32
Compound (SMILES): Cc1cc(Br)ccc1CNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: KVFHWJSUFIITRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 630.76, ALogP 7.14, HBA 6, HBD 1, PSA 77.63, QED 0.21
Compound (SMILES): Cc1cc(Cl)cc(Cl)c1CNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: BJCKMVKOTDNCFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 620.76, ALogP 7.68, HBA 6, HBD 1, PSA 77.63, QED 0.2
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: OECJDUZKTVSKHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 563.88, ALogP 6.56, HBA 6, HBD 1, PSA 77.63, QED 0.24
Compound (SMILES): C#CCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)cc1
InChIKey: HKHCTPXOOKKZPX-KPKJPENVSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.36, ALogP 3.61, HBA 4, HBD 0, PSA 44.76, QED 0.44
Compound (SMILES): C#CCOc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc1
InChIKey: FITGPSUYSCFUMG-XYOKQWHBSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 3.62, HBA 5, HBD 0, PSA 53.99, QED 0.41
Compound (SMILES): C#CCOc1ccccc1C(=O)/C=C/c1ccc(OC)cc1
InChIKey: BACCHHPJZBVKFJ-JLHYYAGUSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.33, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): C#CCOc1ccccc1C(=O)/C=C/c1ccc(OC)cc1OC
InChIKey: QAJSVQKGRPIVJQ-ZRDIBKRKSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.36, ALogP 3.61, HBA 4, HBD 0, PSA 44.76, QED 0.44
Compound (SMILES): C#CCOc1ccccc1C(=O)/C=C/c1ccc(OC)c(OC)c1OC
InChIKey: NFDPXXREMVBFHF-ZRDIBKRKSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 3.62, HBA 5, HBD 0, PSA 53.99, QED 0.41
Compound (SMILES): C#CCOc1cccc(C(=O)/C=C/c2ccc(OC)cc2)c1
InChIKey: PZEUGYVUNXANDM-FMIVXFBMSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.33, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.46