lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(c2cccc([N+](=O)[O-])c2)CCNC1
InChIKey: SDIRDYYWJCYZFU-UHFFFAOYSA-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 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 276.29, ALogP 1.9, HBA 5, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: ZKDZVMXERDGTGV-UHFFFAOYSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 271.14, ALogP 4.1, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)cc2)CCC1
InChIKey: FPYUHFVUAJRFHA-UHFFFAOYSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 236.7, ALogP 3.45, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)C1=C(c2cccc(Cl)c2)CCC1
InChIKey: WLWFROPHDLATTA-UHFFFAOYSA-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 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 236.7, ALogP 3.45, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CCC1
InChIKey: QGGSNXQBFWAFCC-UHFFFAOYSA-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 252.31, ALogP 3.95, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc(OC)cc2)CCC1
InChIKey: NRWFUCFNIMDFPX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 232.28, ALogP 2.81, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2ccc(C(C)=O)cc2)CCC1
InChIKey: LGPCFMYKDFHTOT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 244.29, ALogP 3, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): COC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)CCC1
InChIKey: BWUZPMKOTOLHJN-UHFFFAOYSA-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 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 247.25, ALogP 2.71, HBA 4, HBD 0, PSA 69.44, QED 0.47
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCCC1
InChIKey: BQCMCDRDLYXGDO-UHFFFAOYSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 285.17, ALogP 4.49, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)cc2)CCCC1
InChIKey: FYXXKYRAPMHRTN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 250.72, ALogP 3.84, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2cccc(Cl)c2)CCCC1
InChIKey: BGHABJXKIQKRJZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 250.72, ALogP 3.84, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CCCC1
InChIKey: BLAXQDSTBRMZPC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 266.34, ALogP 4.34, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2cccc([N+](=O)[O-])c2)CCCC1
InChIKey: LQZNMKWOFOJVOS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane
Measurement: Ki = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 261.28, ALogP 3.1, HBA 4, HBD 0, PSA 69.44, QED 0.48
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: JCGZOWXIYHYCOD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 299.2, ALogP 4.88, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): NC(C(=O)O)[C@H]1[C@H](c2ccccc2)[C@@H]1P(=O)(O)O
InChIKey: DLDXPEVIBANPLO-WPXGONGXSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat recombinant mGluR4 expressed in BHK cells
Measurement: EC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 271.21, ALogP 0.36, HBA 3, HBD 4, PSA 120.85, QED 0.59
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)cc2)CCCCC1
InChIKey: KLBBBQNCHMPXRI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 264.75, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2cccc(Cl)c2)CCCCC1
InChIKey: JINIYXOBIKXUET-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane
Measurement: Ki = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 264.75, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CCCCC1
InChIKey: WBUKLOIGDUMVEL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 280.37, ALogP 4.73, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): NC(C(=O)O)[C@H]1C[C@@H]1P(=O)(O)O
InChIKey: KZOMBNQLBSHMFV-LPGMDIISSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat recombinant mGluR4 expressed in BHK cells
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 195.11, ALogP -1.04, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): COC(=O)C1=C(c2ccc(-c3ccccc3)cc2)CCCCC1
InChIKey: FDYWMYJFNNYCEI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 306.4, ALogP 5.24, HBA 2, HBD 0, PSA 26.3, QED 0.72
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: Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
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: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
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 Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
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), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase B
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 264.26, ALogP -3.84, HBA 7, HBD 6, PSA 131.28, QED 0.27
Compound (SMILES): O=C1NC(=O)C2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIKey: QRXBDPYWCAAAAI-AVWSVMPJSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of liver glycogen phosphorylase B
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 248.19, ALogP -4, HBA 7, HBD 6, PSA 148.35, QED 0.26
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 = 2190 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 = 2910 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 = 4160 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 = 700 nM (pChEMBL 6.159999847412109)
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 = 1130 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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 602.68, ALogP 4.86, HBA 11, HBD 1, PSA 143.87, QED 0.23
Compound (SMILES): CC(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIKey: BAPRUDZDYCKSOQ-PHDIDXHHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 48730 nM (pChEMBL 4.309999942779541)
Descriptors: MW 173.17, ALogP -0.95, HBA 3, HBD 2, PSA 77.84, QED 0.54
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 = 11510 nM (pChEMBL 4.940000057220459)
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 = 3870 nM (pChEMBL 5.409999847412109)
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 = 6130 nM (pChEMBL 5.210000038146973)
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 = 7420 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 = 2850 nM (pChEMBL 5.539999961853027)
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 = 4270 nM (pChEMBL 5.369999885559082)
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), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against Oxytocin receptor was determined in rat uterine membrane using radioligand [3H]oxytocin
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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 = 2400 nM (pChEMBL 5.619999885559082)
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 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 330.38, ALogP 0.58, HBA 5, HBD 3, PSA 116.17, 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)N2CCCC[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: AEGMQTAGVURKHK-CKNUHMDMSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1021.23
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 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 345.4, ALogP 0, HBA 6, HBD 4, PSA 128.2, QED 0.42
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]1O)[C@H]3OC(=O)c1ccco1
InChIKey: ZCQXSBNRWUJABD-JCBWYCNPSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 532.54, ALogP 2.64, HBA 11, HBD 2, PSA 154.87, QED 0.43
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 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 329.4, ALogP 0.55, HBA 5, HBD 3, PSA 121.96, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIKey: KCDMJGBCAYNOKH-AEJSXWLSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 90790 nM (pChEMBL 4.039999961853027)
Descriptors: MW 316.35, ALogP 0.03, HBA 6, HBD 2, PSA 105.17, QED 0.71
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 rat uterus by uterotonic assay
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
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 rat uterus by uterotonic assay
Measurement: Kd = 100 nM (pChEMBL 7)
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 = 3450 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 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 516.54, ALogP 3.67, HBA 10, HBD 1, PSA 134.64, QED 0.46
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)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: VQOHKFLFXMHMBH-LQGOSMBMSA-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 995.2, ALogP -3.7, HBA 15, HBD 13, PSA 408.32, QED 0.06
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 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 532.54, ALogP 2.64, HBA 11, HBD 2, PSA 154.87, 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)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)NC1=O
InChIKey: ZQBKWQKQBINQEI-PJCZHVSHSA-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 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1023.25
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 = 4130 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), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in rat uterus by uterotonic assay
Measurement: Kd = 741.31 nM (pChEMBL 6.130000114440918)
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 = 17480 nM (pChEMBL 4.760000228881836)
Descriptors: MW 480.51, ALogP 1.76, HBA 10, HBD 2, PSA 141.73, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](N)CN1C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIKey: USNUJUZCPQKFCR-GUBZILKMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 83690 nM (pChEMBL 4.079999923706055)
Descriptors: MW 315.37, ALogP 0, HBA 6, HBD 2, PSA 110.96, QED 0.71
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 = 15820 nM (pChEMBL 4.800000190734863)
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 = 12620 nM (pChEMBL 4.900000095367432)
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: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
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 = 2150 nM (pChEMBL 5.670000076293945)
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 rat uterus by uterotonic assay
Measurement: Kd = 35.48 nM (pChEMBL 7.449999809265137)
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), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in rat uterus by uterotonic assay
Measurement: Kd = 10 nM (pChEMBL 8)
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 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 343.42, ALogP 0.94, HBA 5, HBD 3, PSA 121.96, QED 0.68
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(C)=O
InChIKey: YYWVLZFGYSCNIJ-TUJURTSYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 522.55, ALogP 2.33, HBA 11, HBD 1, PSA 147.8, QED 0.45
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 = 2100 nM (pChEMBL 5.679999828338623)
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 = 1560 nM (pChEMBL 5.809999942779541)
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 = 2810 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 = 800 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 = 1650 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)[C@@H](N)CSSC[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: DBEFVIUHZSNDLS-DWGNBVNMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in rat uterus by uterotonic assay
Measurement: Kd = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1035.26
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 rat uterus by uterotonic assay
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
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 = 960 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 rat uterus by uterotonic assay
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
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 = 12080 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 = 19810 nM (pChEMBL 4.699999809265137)
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 = 8940 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), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in rat uterus by uterotonic assay
Measurement: Kd = 8.511 nM (pChEMBL 8.069999694824219)
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), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in rat uterus by uterotonic assay
Measurement: Kd = 4.898 nM (pChEMBL 8.3100004196167)
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 = 8540 nM (pChEMBL 5.070000171661377)
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 = 2500 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), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in rat uterus by uterotonic assay
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
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), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in rat uterus by uterotonic assay
Measurement: Kd = 11.75 nM (pChEMBL 7.929999828338623)
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), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in rat uterus by uterotonic assay
Measurement: Kd = 354.81 nM (pChEMBL 6.449999809265137)
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 = 16230 nM (pChEMBL 4.789999961853027)
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 = 3570 nM (pChEMBL 5.449999809265137)
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), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in rat uterus by uterotonic assay
Measurement: Kd = 17.78 nM (pChEMBL 7.75)
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), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in rat uterus by uterotonic assay
Measurement: Kd = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1062.33
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](N)CN1C(=O)[C@@H](N)CC(C)C
InChIKey: QBSVHNFWUGVECR-UTLUCORTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus type A H3N2 neuraminidase
Measurement: IC50 = 48010 nM (pChEMBL 4.320000171661377)
Descriptors: MW 257.33, ALogP -0.54, HBA 5, HBD 2, PSA 98.65, QED 0.66
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 rat uterus by uterotonic assay
Measurement: Kd = 8.71 nM (pChEMBL 8.0600004196167)
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-YGTZAJLESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in rat uterus by uterotonic assay
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 992.24, ALogP -1.79, HBA 13, HBD 11, PSA 362.07, QED 0.07
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 rat uterus by uterotonic assay
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
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), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity in rat uterus by uterotonic assay
Measurement: Kd = 123.03 nM (pChEMBL 6.909999847412109)
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 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 584.62, ALogP 3.62, HBA 11, HBD 1, PSA 147.8, QED 0.39
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(=O)c4ccccc4)C[C@@](C)(O)[C@@]13OC2(C)C
InChIKey: OABBQBQJZZLCQK-UGCDXGKPSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 612.72, ALogP 5.27, HBA 10, HBD 1, PSA 130.73, QED 0.22
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 = 5160 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 = 4590 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 = 1040 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 = 1560 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 = 2440 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 = 1500 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 = 1940 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 = 4510 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 = 4390 nM (pChEMBL 5.360000133514404)
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 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 = 710 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 = 580 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 = 7040 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 = 1740 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 = 910 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 = 1210 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 = 7720 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 = 11270 nM (pChEMBL 4.949999809265137)
Descriptors: MW 714.76, ALogP 4.87, HBA 12, HBD 1, PSA 160.96, QED 0.25