lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C/C1=C(c2ccc(Cl)c(Cl)c2)CCCC1
InChIKey: PLVZUCHZVZCSGX-GORDUTHDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 267.2, ALogP 5.9, HBA 0, HBD 0, PSA 0, QED 0.63
Compound (SMILES): O=C(O)Cc1c[nH]c2ccc(O)cc12
InChIKey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 191.19, ALogP 1.5, HBA 2, HBD 3, PSA 73.32, QED 0.67
Compound (SMILES): CCOC(=O)Cc1c[nH]c2ccccc12
InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 203.24, ALogP 2.27, HBA 2, HBD 1, PSA 42.09, QED 0.78
Compound (SMILES): O=C1NC(=S)NC12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIKey: OEWLGQKSTDZKFN-AVWSVMPJSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09811
Assay: Inhibition of rat liver glycogen phosphorylase
Measurement: Ki = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 264.26, ALogP -3.84, HBA 7, HBD 6, PSA 131.28, QED 0.27
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(=O)c2ccco2)C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)c1ccco1
InChIKey: YGJUWPJFQDTWFS-FALCZEPVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 626.61, ALogP 4.1, HBA 13, HBD 1, PSA 174.08, QED 0.29
Compound (SMILES): CC(=O)O[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1ccco1
InChIKey: ZIJTXZAMPUCYSG-FLNYCKEOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 574.58, ALogP 3.22, HBA 12, HBD 1, PSA 160.94, QED 0.4
Compound (SMILES): CC(=O)O[C@H]1[C@@H](O)C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)c1ccco1
InChIKey: LZVIADMYMDRIDU-DJZVOGDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 532.54, ALogP 2.64, HBA 11, HBD 2, PSA 154.87, QED 0.43
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)c1ccco1
InChIKey: LAADBCXDDPNBAA-QINZXMGZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 636.65, ALogP 4.51, HBA 12, HBD 1, PSA 160.94, QED 0.29
Compound (SMILES): CCCO[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1ccco1
InChIKey: FOPXXSNSOUZYTD-XEUMRDSQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 574.62, ALogP 4.08, HBA 11, HBD 1, PSA 143.87, QED 0.36
Compound (SMILES): CCCCCO[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1ccco1
InChIKey: ISJKTKUYWUHOHW-MWHDTRAWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 602.68, ALogP 4.86, HBA 11, HBD 1, PSA 143.87, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIKey: YHUBPYDZOGOYCO-WOPDTQHZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 344.41, ALogP 0.97, HBA 5, HBD 3, PSA 116.17, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NO
InChIKey: GKJNVQCRLNGDOR-WOPDTQHZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 359.42, ALogP 0.39, HBA 6, HBD 4, PSA 128.2, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](N)C[C@H]1C(=O)NO
InChIKey: HALAUCJRZUWCPM-SRVKXCTJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 358.44, ALogP 0.36, HBA 6, HBD 4, PSA 133.99, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(=O)c2cccnc2)C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)c1ccco1
InChIKey: GBLOXJJRCWJRJJ-ZGCYDNCESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 637.64, ALogP 3.9, HBA 13, HBD 1, PSA 173.83, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIKey: PENPDDCQLFTURF-ILXRZTDVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 378.43, ALogP 1.17, HBA 5, HBD 3, PSA 116.17, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NO
InChIKey: RKNUZXZUVAWQOQ-ILXRZTDVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 393.44, ALogP 0.59, HBA 6, HBD 4, PSA 128.2, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XNOPRXBHLZRZKH-DSZYJQQASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of radioligand [3H]OT binding to oxytocin receptor (OT) in guinea pig myometrium membrane
Measurement: Kd = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1007.21
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](N)C[C@H]1C(=O)O
InChIKey: BMYPVFONSSDMLH-KKUMJFAQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 377.44, ALogP 1.14, HBA 5, HBD 3, PSA 121.96, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIKey: CBWPZJRJHHYFEE-VWYCJHECSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.38, ALogP 0.58, HBA 5, HBD 3, PSA 116.17, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NO
InChIKey: DPBSFISOORQBRK-VWYCJHECSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 345.4, ALogP 0, HBA 6, HBD 4, PSA 128.2, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](N)C[C@H]1C(=O)O
InChIKey: GFEKZUVHHAAKLX-DCAQKATOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 329.4, ALogP 0.55, HBA 5, HBD 3, PSA 121.96, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GJHLANNXTOQRKG-FGTHJCBLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in phenoxybenzamine-treated rat by Pressor assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1069.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GJHLANNXTOQRKG-VLMAQVDPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in phenoxybenzamine-treated rat by Pressor assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1069.28
Compound (SMILES): CC(=O)O[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)[C@H]3OC(=O)c1ccco1
InChIKey: XECYEQPZNKDZBP-QINZXMGZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 636.65, ALogP 4.51, HBA 12, HBD 1, PSA 160.94, QED 0.29
Compound (SMILES): CC(=O)O[C@H]1CC[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)c1ccco1
InChIKey: JBUYOXQZPWCCTC-NWSGTKMESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 516.54, ALogP 3.67, HBA 10, HBD 1, PSA 134.64, QED 0.46
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(=O)c2ccco2)C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3O
InChIKey: JXQLGVFTAKWAOV-YSGVRMLJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 532.54, ALogP 2.64, HBA 11, HBD 2, PSA 154.87, QED 0.43
Compound (SMILES): CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccco4)C[C@@](C)(O)[C@@]13OC2(C)C
InChIKey: FHEIQFBGQDHGKU-FLNYCKEOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 574.58, ALogP 3.22, HBA 12, HBD 1, PSA 160.94, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(C)(C)C)C(=O)NCC(N)=O
InChIKey: URAZGWXMGGTARC-LKFCXSFUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human OT receptor expressed in HEK cells
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 1023.25
Compound (SMILES): CC(=O)O[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3O
InChIKey: FDLIOTNOCLUUOP-LYHYJRNDSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 480.51, ALogP 1.76, HBA 10, HBD 2, PSA 141.73, QED 0.48
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](N)C[C@H]1C(=O)O
InChIKey: RKWVLJCEOFJDDL-CIUDSAMLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 301.34, ALogP -0.09, HBA 5, HBD 3, PSA 121.96, QED 0.67
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](N)C[C@H]1C(=O)NO
InChIKey: PPXZQIWSAYRPBP-CIUDSAMLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 316.36, ALogP -0.67, HBA 6, HBD 4, PSA 133.99, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GTYWGUNQAMYZPF-QPLNMOKZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 992.19, ALogP -2.55, HBA 14, HBD 11, PSA 373.51, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NO
InChIKey: LNZRHPJJZSODNN-USZNOCQGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 359.42, ALogP 0.39, HBA 6, HBD 4, PSA 128.2, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BEKGLOSGJVQNHG-JSRVRBLWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in phenoxybenzamine-treated rat by Pressor assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1054.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BEKGLOSGJVQNHG-CKIXOVHCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human OT receptor expressed in HEK cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1054.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](N)C[C@H]1C(=O)O
InChIKey: NGNGVSAUQFRUMO-BJDJZHNGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.42, ALogP 0.94, HBA 5, HBD 3, PSA 121.96, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](N)C[C@H]1C(=O)NO
InChIKey: ZXBVOENZXVOWCN-BJDJZHNGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 358.44, ALogP 0.36, HBA 6, HBD 4, PSA 133.99, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](N)C[C@H]1C(=O)O
InChIKey: YAUVDGHWAIWWDC-DCAQKATOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 361.46, ALogP 0.65, HBA 6, HBD 3, PSA 121.96, QED 0.63
Compound (SMILES): CCCCCO[C@@H]1[C@H]2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@](C)(O)[C@@]13OC2(C)C
InChIKey: SMKXUFBJIYLHHB-OSWBYEMOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 550.65, ALogP 3.97, HBA 10, HBD 1, PSA 130.73, QED 0.27
Compound (SMILES): CCCCCCCCCCCC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@](C)(O)[C@@]13OC2(C)C
InChIKey: ZRMBWKODPINHJF-ZQLVPLGJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 662.82, ALogP 6.23, HBA 11, HBD 1, PSA 147.8, QED 0.13
Compound (SMILES): CC(=O)O[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1cccc2ccccc12
InChIKey: XGALYOMHIBHTTM-YAFWCZIYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 634.68, ALogP 4.78, HBA 11, HBD 1, PSA 147.8, QED 0.3
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@@H](C(=O)N3Cc4ccccc4C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: XCBFBYRYXJOIRC-SXXMFYQFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in phenoxybenzamine-treated rat by Pressor assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1082.32
Compound (SMILES): CC(=O)O[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)C(C)(C)C
InChIKey: ZCCKTWONJLKNEI-FZPDJCEMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 564.63, ALogP 3.35, HBA 11, HBD 1, PSA 147.8, QED 0.41
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@@H](C(=O)N3Cc4ccccc4C[C@@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: XCBFBYRYXJOIRC-ABNDKVESSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in phenoxybenzamine-treated rat by Pressor assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1082.32
Compound (SMILES): CC(=O)O[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)C(F)(F)F
InChIKey: CCWVECXEROQWBX-OTJUSODOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 576.52, ALogP 2.87, HBA 11, HBD 1, PSA 147.8, QED 0.41
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: YBHJZQUMNFERRC-WBMJQRKESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 409.27, ALogP 3.33, HBA 4, HBD 3, PSA 89.87, QED 0.71
Compound (SMILES): CC(=O)O[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1ccccc1
InChIKey: QGHHUGUJBSYRBI-FTLSXCLFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 584.62, ALogP 3.62, HBA 11, HBD 1, PSA 147.8, QED 0.39
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@@H](C(=O)N3Cc4ccccc4C[C@@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3Cc4ccccc4C[C@@H]3C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: WNQPWZVGNWMXJD-YJDWKIOXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human OT receptor expressed in HEK cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1184.45
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@@H](C(=O)N3Cc4ccccc4C[C@@H]3C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: OKJBACYELSLYOC-QNDTVFEZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human OT receptor expressed in HEK cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1110.37
Compound (SMILES): O=C(NO)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: JDVBGTPZLSTBOV-WBMJQRKESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.28, ALogP 2.75, HBA 5, HBD 4, PSA 101.9, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3O
InChIKey: FOZBWZULAJBTRQ-PVVWQKAKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 542.58, ALogP 3.05, HBA 10, HBD 2, PSA 141.73, QED 0.43
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: NMLWRIDSUBGNGP-IHJZLXGESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human OT receptor expressed in HEK cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1034.27
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(C)(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: BTBKJAGQCVEVDA-GDQBDYHJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human OT receptor expressed in HEK cells
Measurement: IC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 1036.29
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(C)(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)(C)C)NC2=O)cc1
InChIKey: DUQYFIXOZDQOES-CQRJDLEJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human OT receptor expressed in HEK cells
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1036.29
Compound (SMILES): N[C@H]1C[C@@H](C(=O)O)N(C(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)C1
InChIKey: ZCFWWFUEISGGOY-LRDDRELGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.29, ALogP 3.29, HBA 4, HBD 3, PSA 95.66, QED 0.71
Compound (SMILES): N[C@H]1C[C@@H](C(=O)NO)N(C(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)C1
InChIKey: BMCIEVXUCCATJJ-LRDDRELGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 423.3, ALogP 2.71, HBA 5, HBD 4, PSA 107.69, QED 0.44
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: OGLIRWYQKYWIBI-YGTZAJLESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human OT receptor expressed in HEK cells
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1008.23
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N3CCCC[C@@H]3C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: UMBCXADJMGHVRX-AYLPWDSMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human OT receptor expressed in HEK cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1062.33
Compound (SMILES): CCc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: ZQHCTROXCFHOIZ-SLZBUFEZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in phenoxybenzamine-treated rat by Pressor assay
Measurement: Kd = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1004.25
Compound (SMILES): CCc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: ONPHDFZBCZCBOB-RPIRUBEASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in phenoxybenzamine-treated rat by Pressor assay
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 992.24, ALogP -1.79, HBA 13, HBD 11, PSA 362.07, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H]2Cc3ccccc3CN2C(=O)CCSSC[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JBEGYQDVCITYKL-JEDRZNSQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human OT receptor expressed in HEK cells
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 976.19, ALogP -2.12, HBA 13, HBD 10, PSA 353.28, QED 0.08
Compound (SMILES): CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccccc4)C[C@@](C)(O)[C@@]13OC2(C)C
InChIKey: ULHAEQMYHVOPAQ-FTLSXCLFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 584.62, ALogP 3.62, HBA 11, HBD 1, PSA 147.8, QED 0.39
Compound (SMILES): CCCCCCCCCCCC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](OC(=O)c4ccccc4)C[C@@](C)(O)[C@@]13OC2(C)C
InChIKey: ZAZJLXPLHYBQOW-DLALOPTISA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 724.89, ALogP 7.52, HBA 11, HBD 1, PSA 147.8, QED 0.1
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)c1cccc2ccccc12
InChIKey: VPDYLDIRNIBTIL-XZTRIHAISA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 696.75, ALogP 6.07, HBA 11, HBD 1, PSA 147.8, QED 0.18
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)C(C)(C)C
InChIKey: WNXMTDUOZWCBKX-WRXBARQZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 626.7, ALogP 4.65, HBA 11, HBD 1, PSA 147.8, QED 0.35
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)C(F)(F)F
InChIKey: BVYKEKLQULWZQZ-BKGHEZOZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 638.59, ALogP 4.16, HBA 11, HBD 1, PSA 147.8, QED 0.36
Compound (SMILES): CC(=O)OC[C@]12[C@@H](OC(=O)c3ccco3)C[C@@H]3[C@@H](OC(=O)c4ccco4)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: UIECACVRTPYSCK-GMMQTXTBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 632.62, ALogP 2.76, HBA 14, HBD 1, PSA 187.24, QED 0.33
Compound (SMILES): CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: PNZVRNRYBVTQAP-FDBQTCDUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 652.69, ALogP 3.57, HBA 12, HBD 1, PSA 160.96, QED 0.33
Compound (SMILES): CCCCCO[C@H]1[C@@H](OC(=O)c2ccco2)C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12COC(C)=O)[C@H]3OC(C)=O
InChIKey: JHVUZRGIXVLEAG-WCIXNYCWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 660.71, ALogP 4.4, HBA 13, HBD 1, PSA 170.17, QED 0.19
Compound (SMILES): CC(=O)OC[C@]12[C@@H](OC(=O)c3ccco3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(=O)c1ccco1)[C@@H]2OC(=O)c1ccco1
InChIKey: PFXTXDULDOUAAQ-CAQSNDCKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 684.65, ALogP 3.65, HBA 15, HBD 1, PSA 200.38, QED 0.25
Compound (SMILES): CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: SUKGHCPJNGDNSA-FADIBSPTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 590.62, ALogP 2.28, HBA 12, HBD 1, PSA 160.96, QED 0.36
Compound (SMILES): CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O
InChIKey: NDGSLRUFUIEVLM-HDWLWNEUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 636.69, ALogP 4.46, HBA 11, HBD 0, PSA 140.73, QED 0.3
Compound (SMILES): CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1cccnc1)[C@@H]2OC(C)=O
InChIKey: FOVSOBBPLQBYPS-RQSHUPDLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 699.75, ALogP 5.15, HBA 12, HBD 0, PSA 153.62, QED 0.21
Compound (SMILES): CC(=O)OC[C@]12[C@@H](OCc3ccccc3)C[C@@H]3[C@@H](OCc4ccccc4)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(=O)c1cccnc1)[C@@H]2OC(C)=O
InChIKey: FGMVOGJVFMNBBO-RQBJGGMLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 687.79, ALogP 4.98, HBA 11, HBD 1, PSA 139.71, QED 0.22
Compound (SMILES): CC(=O)O[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]2(CO)[C@H]1OC(C)=O)[C@H]3OC(C)=O
InChIKey: YFFWLVHQZDPHKC-YVZSNWEISA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 668.69, ALogP 2.54, HBA 13, HBD 2, PSA 181.19, QED 0.31
Compound (SMILES): CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: HROADJGQUKVYRU-IZLQSXDYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 710.73, ALogP 3.11, HBA 14, HBD 1, PSA 187.26, QED 0.3
Compound (SMILES): CC(=O)O[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)[C@H]3OC(C)=O
InChIKey: XLYDCSRKHWFINQ-BCEZJGSMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 714.76, ALogP 4.87, HBA 12, HBD 1, PSA 160.96, QED 0.25
Compound (SMILES): CC(=O)O[C@@H]1[C@H]2[C@H](O)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)C[C@@](C)(O)[C@@]13OC2(C)C
InChIKey: GCEVIODPDGBRSE-SXRHJRLGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 672.73, ALogP 4.29, HBA 11, HBD 2, PSA 154.89, QED 0.27
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)C[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2ccccc2)[C@@]3(C)[C@H]1OC(=O)c1ccccc1
InChIKey: BQVGZDYZYXCBOZ-IPGGTLSNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 699.75, ALogP 5.15, HBA 12, HBD 0, PSA 153.62, QED 0.23
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]3(OC2(C)C)[C@](C)([C@H]1OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C[C@@]3(C)O
InChIKey: PXDXQOQNFDIAAF-BCEZJGSMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 714.76, ALogP 4.87, HBA 12, HBD 1, PSA 160.96, QED 0.25
Compound (SMILES): CCCCCO[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]3(OC2(C)C)[C@@](COC(C)=O)([C@@H](OC(C)=O)CC[C@@]3(C)O)[C@@H]1OC(=O)c1ccccc1
InChIKey: LYFCNJIUYNHKFP-BKGUSVJPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 618.72, ALogP 3.92, HBA 11, HBD 1, PSA 143.89, QED 0.22
Compound (SMILES): CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)CC[C@@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)c1ccccc1)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O
InChIKey: NNJSHWQUZCBWFH-OFBMIMMCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 714.76, ALogP 4.87, HBA 12, HBD 1, PSA 160.96, QED 0.24
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O
InChIKey: FLSLDMAEEUGUQI-SHPXBDENSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 756.8, ALogP 5.29, HBA 13, HBD 0, PSA 167.03, QED 0.19
Compound (SMILES): CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@]3(CO)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)C[C@@H](C)[C@@]13OC2(C)C
InChIKey: PEMSGZQCEDDEGL-UHPPAMLESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 776.84, ALogP 6.02, HBA 12, HBD 1, PSA 160.96, QED 0.15
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1
InChIKey: DKUCORZJNCHLSI-BQLPCOOZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 818.87, ALogP 6.59, HBA 13, HBD 0, PSA 167.03, QED 0.12
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1
InChIKey: QJAJUHALIDUBKY-GITWIVMQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 624.64, ALogP 2.18, HBA 12, HBD 2, PSA 171.96, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](N)C[C@H]1C(=O)NO
InChIKey: PKROLNREIMHURQ-KKUMJFAQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 392.46, ALogP 0.56, HBA 6, HBD 4, PSA 133.99, QED 0.43
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1
InChIKey: YBVNNKHLQUZXTL-CRPDCDKESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 666.68, ALogP 2.75, HBA 13, HBD 1, PSA 178.03, QED 0.32
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1
InChIKey: UNXHKUBBGHPHHO-MBXJAUQFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 728.75, ALogP 4.05, HBA 13, HBD 1, PSA 178.03, QED 0.25
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: YKMBUOCGIIAMJY-HKNFWJRNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 500.5, ALogP -0.41, HBA 12, HBD 2, PSA 171.96, QED 0.37
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@](C)(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1
InChIKey: HNMUJSYNSSRGMA-FVFUAGQESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 662.64, ALogP 1, HBA 15, HBD 1, PSA 204.33, QED 0.3
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(O[C@@]3(C)COC(C)=O)[C@](C)(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: MUWCHFQJODKQEP-GPXBGLMYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 702.66, ALogP -0.39, HBA 18, HBD 1, PSA 239.86, QED 0.23
Compound (SMILES): CC(=O)O[C@@H]1C[C@@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)C(C)(C)O3
InChIKey: UCMCNBKFGRBCRY-WQDLXPGRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 562.66, ALogP 4.89, HBA 8, HBD 1, PSA 108.36, QED 0.3
Compound (SMILES): CC(=O)O[C@@H]1C[C@@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)C(C)(C)O3
InChIKey: ZKNFRNMQEHOVJP-XAAUVGDWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 536.62, ALogP 4.49, HBA 8, HBD 1, PSA 108.36, QED 0.44
Compound (SMILES): CC(=O)O[C@@H]1[C@H](O)[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)C(C)(C)O3
InChIKey: DIKIZDXXAPONTM-BLPDMIMTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 562.66, ALogP 4.74, HBA 8, HBD 1, PSA 108.36, QED 0.31
Compound (SMILES): C[C@@H]1[C@@H](O)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@@H]3C[C@]12OC3(C)C
InChIKey: KIKMHSYUECQPAT-LIGCDIBHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 520.62, ALogP 4.17, HBA 7, HBD 2, PSA 102.29, QED 0.45
Compound (SMILES): CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)C(C)(C)O3
InChIKey: CIFLUOFVGNEPDQ-RTTISVJASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 604.7, ALogP 5.31, HBA 9, HBD 0, PSA 114.43, QED 0.24
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(=O)/C=C/c2ccccc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H]3C[C@]2(OC3(C)C)[C@](C)(O)[C@H]1OC(=O)c1cccnc1
InChIKey: QFBTXJKZWZKREH-OHGLPJORSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 683.75, ALogP 5.12, HBA 11, HBD 1, PSA 147.55, QED 0.19
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]2(OC3(C)C)[C@](C)(O)[C@H]1OC(=O)c1cccnc1
InChIKey: KVALLMPODLLLKE-SYHRUHNWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 741.79, ALogP 4.66, HBA 13, HBD 1, PSA 173.85, QED 0.18
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]2(OC3(C)C)[C@](C)(O)[C@H]1OC(=O)c1cccnc1
InChIKey: BILLVHCBRMUWHZ-JYFWMKORSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 715.75, ALogP 4.26, HBA 13, HBD 1, PSA 173.85, QED 0.26
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]3C[C@]2(OC3(C)C)[C@](C)(O)[C@H]1OC(C)=O
InChIKey: VSEGGASILQCUMU-IEDKEIHZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 715.75, ALogP 4.26, HBA 13, HBD 1, PSA 173.85, QED 0.26
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C[C@@]3(OC2(C)C)[C@](C)([C@H]1OC(=O)c1ccccc1)[C@@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@@]3(C)O
InChIKey: BRFDWBSAUKGYTR-IEDKEIHZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 715.75, ALogP 4.26, HBA 13, HBD 1, PSA 173.85, QED 0.26
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]3C[C@]2(OC3(C)C)[C@](C)(O)[C@H]1OC(C)=O
InChIKey: XTDALQSFSCVEQQ-LQCMKGNCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 714.76, ALogP 4.87, HBA 12, HBD 1, PSA 160.96, QED 0.25
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C[C@@]3(OC2(C)C)[C@](C)([C@H]1OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)O
InChIKey: NDGYPTLRFYJRBP-KBPLXNMDSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 652.69, ALogP 3.57, HBA 12, HBD 1, PSA 160.96, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XUBVKHIPJRETSS-DKIMLUQUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of N-terminal His tagged recombinant human XIAP-BIR3 domain (253 to 347 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 8 hrs by DELFIA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 432.52, ALogP 0.28, HBA 5, HBD 4, PSA 141.83, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O
InChIKey: YARBOBGBIYUVQB-YTFOTSKYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to histidine6-tagged human XIAP Bir3 domain expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 398.5, ALogP 0.08, HBA 5, HBD 4, PSA 141.83, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: XJXVGGUMZPQFHT-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.72, ALogP 4.11, HBA 3, HBD 1, PSA 55.13, QED 0.77