lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2
InChIKey: UOFNVZWWIXXTMZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413aa) expressed in Escherichia coli strain BL21 after 15 mins by liquid scintillation counting in presence of [3H]-cAMP
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 258.27, ALogP 2.99, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CC(C)=CCc1c(O)cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c1O
InChIKey: MUUDYSFWQUSAOO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.42
Compound (SMILES): N[C@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-REOHCLBHSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): C/C(=C\CC[C@H](C)[C@]1(C)CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O
InChIKey: PSSOTMPEBLYOAS-MGULVPRESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat recombinant DNA polymerase beta after 60 mins in presence of 0.1 mg/mL BSA
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 470.74, ALogP 7.79, HBA 2, HBD 2, PSA 57.53, QED 0.32
Compound (SMILES): C=C1CC/C=C(\C)C(=O)[C@H](OC(C)=O)[C@@H]2[C@@H]1CC2(C)C
InChIKey: SXWKLEULMBLXJM-PCRFWOPQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in Wistar rat peritoneal leukocytes
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.38, ALogP 3.45, HBA 3, HBD 0, PSA 43.37, QED 0.54
Compound (SMILES): Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIKey: BIXZHMJUSMUDOQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 207.02, ALogP 2.48, HBA 3, HBD 1, PSA 69.16, QED 0.44
Compound (SMILES): CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
InChIKey: PXMNMQRDXWABCY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 307.82, ALogP 3.34, HBA 4, HBD 1, PSA 50.94, QED 0.92
Compound (SMILES): O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: LKPLKUMXSAEKID-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.34, ALogP 4.86, HBA 2, HBD 0, PSA 43.14, QED 0.32
Compound (SMILES): COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
InChIKey: QGHREAKMXXNCOA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.4, ALogP 1.79, HBA 6, HBD 4, PSA 100.72, QED 0.6
Compound (SMILES): CC(C)=CCC[C@H](C)c1ccc(C)cc1O
InChIKey: BTXSROVNGICYFE-ZDUSSCGKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 218.34, ALogP 4.55, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O
InChIKey: QUQPHWDTPGMPEX-QJBIFVCTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 610.57, ALogP -1.16, HBA 15, HBD 8, PSA 234.29, QED 0.18
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: HXTFHSYLYXVTHC-AJHDJQPGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate pretreated for 10 mins followed by substrate addition measured after 20 mins by spectrophotometric method
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 580.54, ALogP -1.17, HBA 14, HBD 8, PSA 225.06, QED 0.2
Compound (SMILES): CC1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4[nH]c23)O1
InChIKey: QMIBOFBCPAGGAC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) assessed as inhibition of phosphate incorporation into substrate in presence of radiolabeled ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 3.28, HBA 4, HBD 3, PSA 82.55, QED 0.56
Compound (SMILES): C[C@@H]1Cc2cccc(O)c2C(=O)O1
InChIKey: KWILGNNWGSNMPA-ZCFIWIBFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 178.19, ALogP 1.49, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): COc1cc(O)c2c(=O)c3cccc(O)c3n(C)c2c1OC
InChIKey: UTEAJHNFBCLZHN-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 301.3, ALogP 2.12, HBA 6, HBD 2, PSA 80.92, QED 0.71
Compound (SMILES): Cn1c2c(O)cccc2c(=O)c2c(O)cc3c(c21)C=CC(C)(C)O3
InChIKey: JZQDCDLYNFZBIG-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 323.35, ALogP 3.29, HBA 5, HBD 2, PSA 71.69, QED 0.62
Compound (SMILES): CC(C)C[C@@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@@H](c2c(O)c(C=O)c(O)c(C=O)c2O)[C@@H]1C(C)C
InChIKey: PHQDMQGEKNBIPF-FLFOAQQMSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 using tissue type plasminogen activator substrate by plasmon resonance
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 500.5, ALogP 4, HBA 10, HBD 5, PSA 178.66, QED 0.33
Compound (SMILES): CC(C)C[C@@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@@H](c2c(O)c(C=O)c(O)c(C=O)c2O)[C@H]1C(C)C
InChIKey: PHQDMQGEKNBIPF-GKZOTJLQSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 using tissue type plasminogen activator substrate by plasmon resonance
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 500.5, ALogP 4, HBA 10, HBD 5, PSA 178.66, QED 0.33
Compound (SMILES): CC(C)C[C@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@@H](c2c(O)c(C=O)c(O)c(C=O)c2O)[C@@H]1C(C)C
InChIKey: PHQDMQGEKNBIPF-RAFFTOIBSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI1 using tissue type plasminogen activator substrate by plasmon resonance
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 500.5, ALogP 4, HBA 10, HBD 5, PSA 178.66, QED 0.33
Compound (SMILES): CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@H]2OC(=O)[C@H]3[C@H](C(C)=O)[C@@H](O)C[C@@H]1[C@]23C
InChIKey: VCWVASWFFYSLGB-QYBMFXCASA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF2alpha in human 786-0 cells expressing truncated HIF1alpha assessed as reduction in luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.64, ALogP 4.32, HBA 6, HBD 1, PSA 89.9, QED 0.61
Compound (SMILES): Oc1cc(O)cc(CCC/C=C\CCCCCCCCCc2cc(O)cc(O)c2)c1
InChIKey: PFIQXUYXVYYERO-ALCCZGGFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta assessed as [3H]TTP incorporation after 60 mins by scintillation counting in presence of bovine serum albumin
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 412.57, ALogP 6.75, HBA 4, HBD 4, PSA 80.92, QED 0.2
Compound (SMILES): Oc1cc(O)cc(CCCCCC/C=C\CCCCCCc2cc(O)cc(O)c2)c1
InChIKey: SVPVGQFYXVXBRQ-UPHRSURJSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta assessed as [3H]TTP incorporation after 60 mins by scintillation counting in presence of bovine serum albumin
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 412.57, ALogP 6.75, HBA 4, HBD 4, PSA 80.92, QED 0.2
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@@]32C=O)[C@@H]2CC=C(C(C)=O)[C@H](C=O)[C@@]12C
InChIKey: YRTZXBPLXPUTPV-GPWSRLOJSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF2alpha in human 786-0 cells expressing truncated HIF1alpha assessed as reduction in luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 456.62, ALogP 5.11, HBA 5, HBD 0, PSA 77.51, QED 0.43
Compound (SMILES): Oc1ccc(C2CCc3ccc(O)cc3O2)cc1
InChIKey: YXMLGIGHGPSEKA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human sPLA2 group 2A
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 242.27, ALogP 3.16, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
InChIKey: RJURFGZVJUQBHK-IIXSONLDSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60631
Assay: In vitro binding assay of Shc-derived phosphopeptide to Growth factor receptor bound protein 2 SH2 in B104-1-1 cells was determined
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1255.44
Compound (SMILES): C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C
InChIKey: KEVYVLWNCKMXJX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 296.54, ALogP 6.36, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4
InChIKey: LFFQVHXIFJLJSP-VSGBNLITSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 594.71, ALogP 6.56, HBA 8, HBD 2, PSA 83.86, QED 0.27
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CCN(C)[C@@H]4C2)CCN1C
InChIKey: YJRWQNIRFXVBRB-WDYNHAJCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 608.74, ALogP 6.86, HBA 8, HBD 1, PSA 72.86, QED 0.27
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)[C@@H]4C2)CCN1C
InChIKey: FBCXFKWMGIWMJQ-IHLOFXLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat striatal synaptosomes by liquid scintillation spectrometry
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4
InChIKey: LFFQVHXIFJLJSP-IZLXSDGUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Mixed-type inhibition of human BuChE assessed as enzyme-substrate-inhibitor complex using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 594.71, ALogP 6.56, HBA 8, HBD 2, PSA 83.86, QED 0.27
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3
InChIKey: WVTKBKWTSCPRNU-XZWHSSHBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: IIQSJHUEZBTSAT-VMPREFPWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 608.74, ALogP 6.86, HBA 8, HBD 1, PSA 72.86, QED 0.27
Compound (SMILES): COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
InChIKey: DFOCUWZXJBAUSQ-URLMMPGGSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 608.74, ALogP 6.86, HBA 8, HBD 1, PSA 72.86, QED 0.27
Compound (SMILES): COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
InChIKey: XGEAUXVPBXUBKN-WUFINQPMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 594.71, ALogP 6.56, HBA 8, HBD 2, PSA 83.86, QED 0.27
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3c(ccc5c3[C@H](C2)N(C)CC5)O4)CCN1C
InChIKey: IGGMWDYWFSLMOW-SVBPBHIXSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 15951 nM (pChEMBL 4.800000190734863)
Descriptors: MW 576.69, ALogP 7.25, HBA 7, HBD 0, PSA 52.63, QED 0.22
Compound (SMILES): COc1cc(OC)c(C2COc3c(ccc4c3C=CC(C)(C)O4)C2=O)cc1OC
InChIKey: FHQIUPHJETXRLG-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of phorbol ester-induced ornithine decarboxylase in human MCF7 cells after 6 hrs
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 396.44, ALogP 4.26, HBA 6, HBD 0, PSA 63.22, QED 0.77
Compound (SMILES): COc1cc(OC)c(C2COc3c(ccc4c3[C@H](O)[C@H](O)C(C)(C)O4)C2=O)cc1OC
InChIKey: UEXMDRWEQGYGLV-JFNSLKJKSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of phorbol ester-induced ornithine decarboxylase in human MCF7 cells after 6 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.45, ALogP 2.64, HBA 8, HBD 2, PSA 103.68, QED 0.76
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)c(CC=C(C)C)c4c(c3O2)C=CC(C)(C)O4)cc1OC
InChIKey: FUBFEZXQVKEAMQ-NRFANRHFSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of phorbol ester-induced ornithine decarboxylase in human MCF7 cells after 6 hrs
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.53, ALogP 5.81, HBA 6, HBD 1, PSA 74.22, QED 0.58
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)c(CC=C(C)C)c4c(c3O2)C=CC(C)(C)O4)cc1O
InChIKey: RGXSRPKLOMKRQU-NRFANRHFSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of phorbol ester-induced ornithine decarboxylase in human MCF7 cells after 6 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 436.5, ALogP 5.51, HBA 6, HBD 2, PSA 85.22, QED 0.62
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(O)c(CC=C(C)C)c4c(c3O2)C=CC(C)(C)O4)ccc1O
InChIKey: KCZWDIXZSAGPCD-FQEVSTJZSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of phorbol ester-induced ornithine decarboxylase in human MCF7 cells after 6 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.5, ALogP 5.51, HBA 6, HBD 2, PSA 85.22, QED 0.62
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3cc(CC=C(C)C)c4c(c3O2)C=CC(C)(C)O4)cc1OC
InChIKey: KJBZFWLVOZNDBN-QHCPKHFHSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of phorbol ester-induced ornithine decarboxylase in human MCF7 cells after 6 hrs
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 434.53, ALogP 6.1, HBA 5, HBD 0, PSA 53.99, QED 0.53
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1O
InChIKey: WNUBZQVPFKTBOZ-QPJJXVBHSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of phorbol ester-induced ornithine decarboxylase in human MCF7 cells after 6 hrs
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 352.39, ALogP 4.19, HBA 5, HBD 2, PSA 75.99, QED 0.64
Compound (SMILES): CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
InChIKey: SBPBAQFWLVIOKP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.59, ALogP 4.72, HBA 5, HBD 0, PSA 40.58, QED 0.55
Compound (SMILES): CNC(=O)Oc1ccccc1OC(C)C
InChIKey: ISRUGXGCCGIOQO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 209.25, ALogP 2.19, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): COc1cc(/C=C/c2ccc(O)cc2)cc2c1C=CC(C)(C)O2
InChIKey: FQMHTDGEFUNXNZ-SNAWJCMRSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of phorbol ester-induced ornithine decarboxylase in human MCF7 cells after 6 hrs
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 308.38, ALogP 4.76, HBA 3, HBD 1, PSA 38.69, QED 0.83
Compound (SMILES): COc1cc(/C=C/c2cc(OC)c3c(c2)OC(C)(C)C=C3)ccc1O
InChIKey: AVURBDQHFAMVEO-AATRIKPKSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of phorbol ester-induced ornithine decarboxylase in human MCF7 cells after 6 hrs
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 338.4, ALogP 4.76, HBA 4, HBD 1, PSA 47.92, QED 0.82
Compound (SMILES): COc1cc(/C=C/c2ccc3c(c2)OC(C)(C)C=C3)cc(OC)c1OC
InChIKey: WPVCFJCNTJKNBK-VOTSOKGWSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of phorbol ester-induced ornithine decarboxylase in human MCF7 cells after 6 hrs
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 352.43, ALogP 5.07, HBA 4, HBD 0, PSA 36.92, QED 0.7
Compound (SMILES): CNC(=O)Oc1cccc2c1OC(C)(C)O2
InChIKey: XEGGRYVFLWGFHI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 223.23, ALogP 1.91, HBA 4, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): [3H]C([3H])([3H])N1C[C@H](C(=O)N(CC)CC)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: VAYOSLLFUXYJDT-QZGBZKRISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor expressed in HEK293 cells by saturation binding method
Measurement: Kd = 21.17 nM (pChEMBL 7.670000076293945)
Descriptors: MW 323.44, ALogP 2.91, HBA 2, HBD 1, PSA 39.34, QED 0.94
Compound (SMILES): [3H]C([3H])([3H])n1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21
InChIKey: MOZPSIXKYJUTKI-RLXJOQACSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human 5HT4 receptor expressed in HEK293 cells by saturation binding method
Measurement: Kd = 15.81 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.51, ALogP 1.6, HBA 6, HBD 1, PSA 80.64, QED 0.72
Compound (SMILES): CCc1c(C)cc2c(c1O)C(=O)C1=C(C2=O)C(C)(C)OC1(OC)C(=O)OC
InChIKey: DSYKJFFQHNSURC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human indoleamine 2,3-dioxygenase expressed in Escherichia coli by spectrophotometric activity assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 374.39, ALogP 2.26, HBA 7, HBD 1, PSA 99.13, QED 0.81
Compound (SMILES): CCc1c(C)cc2c(c1O)C(=O)C1=C(C2=O)C(C)(C)OC1(O)C(=O)OC
InChIKey: YRVWWGFREKZPIN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human indoleamine 2,3-dioxygenase expressed in Escherichia coli by spectrophotometric activity assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.36, ALogP 1.61, HBA 7, HBD 2, PSA 110.13, QED 0.77
Compound (SMILES): CCc1c(C)cc2c(c1O)C(=O)C1OC(C)(C(=O)OC)C(=O)C(C)(C)C1C2=O
InChIKey: OHWPXNCKGWEEQM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human indoleamine 2,3-dioxygenase expressed in Escherichia coli by spectrophotometric activity assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.42, ALogP 2.18, HBA 7, HBD 1, PSA 106.97, QED 0.61
Compound (SMILES): CCC1=C(C)C(=O)c2cc3c(c(O)c2C1=O)C(=O)C(C)(O)C(=O)C3(C)C
InChIKey: MEDXQZJJCUKMBX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human indoleamine 2,3-dioxygenase expressed in Escherichia coli by spectrophotometric activity assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.37, ALogP 2.29, HBA 6, HBD 2, PSA 108.74, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(=O)NC[C@@H](O)c2ccc(O)cc2)ccc1O
InChIKey: VJSCHQMOTSXAKB-UOWSJYKBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16F10 cells assessed as reduction in alpha-MSH-induced melanin content
Measurement: IC50 > 96000 nM (pChEMBL 4.01800012588501)
Descriptors: MW 329.35, ALogP 1.97, HBA 5, HBD 4, PSA 99.02, QED 0.61
Compound (SMILES): C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C
InChIKey: NVEQFIOZRFFVFW-RGCMKSIDSA-N
Target: Ferritin heavy chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02794
Assay: Inhibition of FTH1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 220.36, ALogP 3.94, HBA 1, HBD 0, PSA 12.53, QED 0.44
Compound (SMILES): C=C1CC[C@@H](O)[C@](C)(O)CC[C@@H]2[C@@H]1CC2(C)C
InChIKey: XZTGVWRBZDBQLP-RGCMKSIDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 44010 nM (pChEMBL 4.360000133514404)
Descriptors: MW 238.37, ALogP 2.89, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): CCC1=C(C)C(=O)c2cc3c(c(O)c2C1=O)C(=O)C(C)=C(O)C3(C)C
InChIKey: CXDZOCPWVKOLAD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human indoleamine 2,3-dioxygenase expressed in Escherichia coli by spectrophotometric activity assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 340.38, ALogP 3.8, HBA 5, HBD 2, PSA 91.67, QED 0.81
Compound (SMILES): CC(=O)c1c(C)cc2cc3c(c(O)c2c1O)C(=O)C(C)=C(O)C3(C)C
InChIKey: QBGFUEPOOHBTEK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human indoleamine 2,3-dioxygenase expressed in Escherichia coli by spectrophotometric activity assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 340.38, ALogP 4.07, HBA 5, HBD 3, PSA 94.83, QED 0.68
Compound (SMILES): COc1c(C(C)=O)c(C)cc2cc3c(c(O)c12)C(=O)C(C)(C)C(=O)C3(C)C
InChIKey: BRECKZGJFRHNPM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human indoleamine 2,3-dioxygenase expressed in Escherichia coli by spectrophotometric activity assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.43, ALogP 4.13, HBA 5, HBD 1, PSA 80.67, QED 0.64
Compound (SMILES): CCCc1c(C(=O)OC)c(OC)cc2cc3c(c(O)c12)C(=O)C(C)(O)C(=O)C3(C)C
InChIKey: PRAZMVBMBFPZFN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human indoleamine 2,3-dioxygenase expressed in Escherichia coli by spectrophotometric activity assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 414.45, ALogP 3.09, HBA 7, HBD 2, PSA 110.13, QED 0.58
Compound (SMILES): Cn1cc(C[C@H](N)C(=O)O)c2ccccc21
InChIKey: ZADWXFSZEAPBJS-JTQLQIEISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human indoleamine 2,3-dioxygenase expressed in Escherichia coli by spectrophotometric activity assay
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 218.26, ALogP 1.13, HBA 3, HBD 2, PSA 68.25, QED 0.81
Compound (SMILES): OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NGFMICBWJRZIBI-UJPOAAIJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 286.28, ALogP -1.64, HBA 7, HBD 5, PSA 119.61, QED 0.45
Compound (SMILES): C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)CO
InChIKey: XLKXIWMHACWINL-KJWHEZOQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 236.35, ALogP 2.91, HBA 2, HBD 1, PSA 32.76, QED 0.56
Compound (SMILES): CC1(C)C[C@@H]2[C@@H](CO)CC[C@H]3O[C@]3(C)CC[C@H]21
InChIKey: CAKPDQJXCRCUCR-FTQJZPFOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 26370 nM (pChEMBL 4.579999923706055)
Descriptors: MW 238.37, ALogP 2.99, HBA 2, HBD 1, PSA 32.76, QED 0.71
Compound (SMILES): CC1(C)C[C@H]2[C@H]1CC[C@]1(C)[C@H](O)CC[C@@]2(O)[C@H]1O
InChIKey: ZNZACRWMACXOCV-NJTCAMEISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 254.37, ALogP 1.7, HBA 3, HBD 3, PSA 60.69, QED 0.62
Compound (SMILES): CC1(C)C[C@H](O)[C@]23CC[C@@H](O)[C@](CO)(CC[C@@H]12)C3
InChIKey: JPTKHPFZGJJGML-OEMOEHNSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE by Ellman's method
Measurement: IC50 = 43630 nM (pChEMBL 4.360000133514404)
Descriptors: MW 254.37, ALogP 1.7, HBA 3, HBD 3, PSA 60.69, QED 0.67
Compound (SMILES): Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChIKey: QORVDGQLPPAFRS-XPSHAMGMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.36, ALogP 1.85, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O
InChIKey: UPNQAUFZWGKHGZ-IAURBROLSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 641.77, ALogP 3.13, HBA 6, HBD 4, PSA 148.15, QED 0.33
Compound (SMILES): COc1cc2c(cc1C(N)=O)[C@]13C[C@H]4OCO[C@H]4C=C1CCN3CC2
InChIKey: QCGHEAJFTHQMHI-SCTDSRPQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nicotinic receptor expressed in KXalpha-3-beta-4R2 cells assessed as nicotine-induced calcium fluorescence
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 342.4, ALogP 1.32, HBA 5, HBD 1, PSA 74.02, QED 0.82
Compound (SMILES): COC(=O)c1cc2c(cc1OC)CCN1CCC3=C[C@@H]4OCO[C@@H]4C[C@]321
InChIKey: WVGKKVOLNYNBFM-NSHGMRRFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nicotinic receptor expressed in KXalpha-3-beta-4R2 cells assessed as nicotine-induced calcium fluorescence
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 357.41, ALogP 2.01, HBA 6, HBD 0, PSA 57.23, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: AMKNOBHCKRZHIO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.45, ALogP 5.09, HBA 4, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: GXDURRGUXLDZKN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 350.5, ALogP 5.87, HBA 4, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): CCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1
InChIKey: TUGAUFMQYWZJAB-FPLPWBNLSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Bos taurus
UniProt: P08487
Assay: Inhibition of bovine brain PI-PLCgamma1
Measurement: IC50 = 30030 nM (pChEMBL 4.519999980926514)
Descriptors: MW 318.5, ALogP 6.51, HBA 2, HBD 2, PSA 40.46, QED 0.32
Compound (SMILES): COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
InChIKey: PQQRNPDHSJDAGV-HQSXISOASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 582.6, ALogP -0.14, HBA 13, HBD 7, PSA 196.99, QED 0.2
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccccc2)ccc1O
InChIKey: SFDANOZEVFTUOG-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL1 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2)c(O)c1
InChIKey: JWIVHKKACZZAJX-CSKARUKUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL1 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CCCCCc1cc(O)cc(OC)c1
InChIKey: MWWIDYNYLZQEQP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 15920 nM (pChEMBL 4.800000190734863)
Descriptors: MW 194.27, ALogP 3.13, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIKey: CIWBSHSKHKDKBQ-JLAZNSOCSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenergic alpha2B receptor expressed in HEK293 cells coexpressing Gqi5 protein by FLIPR assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 176.12, ALogP -1.41, HBA 6, HBD 4, PSA 107.22, QED 0.39
Compound (SMILES): OC[C@@H]1OC[C@@H](O[C@@H]2O[C@@H](COCc3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
InChIKey: JDGKZYSACWLQKT-RBRZPYPVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in MDCK cell membrane
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 416.42, ALogP -2.49, HBA 10, HBD 6, PSA 158.3, QED 0.28
Compound (SMILES): OC[C@@H]1OC[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](OCc3ccccc3)[C@@H]2O)[C@H](O)[C@H]1O
InChIKey: PBKBHCJPMCMBCZ-GDLYOHBGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in MDCK cell membrane
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 416.42, ALogP -2.49, HBA 10, HBD 6, PSA 158.3, QED 0.28
Compound (SMILES): CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C
InChIKey: YJXDGWUNRYLINJ-BHAPSIHVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 482.57, ALogP 4.56, HBA 7, HBD 0, PSA 95.34, QED 0.45
Compound (SMILES): CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](O)C[C@@H]12
InChIKey: HCEYJYMNIQHPPK-DXTZDJJUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 440.54, ALogP 3.99, HBA 6, HBD 1, PSA 89.27, QED 0.52
Compound (SMILES): COc1c(CC=C(C)C)cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1CC=C(C)C
InChIKey: JHEBMTRMMJXPTM-QHCPKHFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 422.52, ALogP 5.83, HBA 5, HBD 2, PSA 75.99, QED 0.57
Compound (SMILES): COc1c(CC=C(C)C)cc([C@@H]2CC(=O)c3ccc(O)cc3O2)cc1CC=C(C)C
InChIKey: UOOVGAFDYLDFRW-DEOSSOPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 406.52, ALogP 6.12, HBA 4, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: SSNQAUBBJYCSMY-KNTMUCJRSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.38, ALogP 1.03, HBA 8, HBD 3, PSA 125.82, QED 0.49
Compound (SMILES): COc1c(/C=C/C(C)(C)O)cc([C@@H]2CC(=O)c3ccc(O)cc3O2)cc1CC=C(C)C
InChIKey: SRFNFECUBWLUHV-YSESTWPTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 422.52, ALogP 5.4, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)cc(CC=C(C)C)c1O
InChIKey: JBQLRZGPTDOWQA-QHCPKHFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.5, ALogP 5.82, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): COc1c(CC=C(C)C)cc(/C=C/C(=O)c2ccc(O)cc2O)cc1CC=C(C)C
InChIKey: AHQPCANDOCWXDN-MDWZMJQESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 406.52, ALogP 6.02, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): COc1ccc2c(=O)oc3c(OC)cc(CCN(C)C)c4c(=O)oc1c2c34
InChIKey: MTAWKURMWOXCEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 369.37, ALogP 2.61, HBA 7, HBD 0, PSA 82.12, QED 0.39
Compound (SMILES): COc1c(O)cc2c3c1-c1ccccc1C[C@H]3NCC2
InChIKey: NBDNEUOVIJYCGZ-CYBMUJFWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 2.81, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN(C)C2
InChIKey: GJRMHIXYLGOZSE-JDFRZJQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 20070 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.38, ALogP 2.07, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): COC(=O)/C1=C/C=C(/C(C)C)CCC2=CCC[C@](C)(OC2=O)C(=O)CC1
InChIKey: SSRWHVBVQPAITB-WYLCAHHTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B-mediated pNPP hydrolysis
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.45, ALogP 3.83, HBA 5, HBD 0, PSA 69.67, QED 0.7
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)C=C2
InChIKey: CKTMJKHXYHXNKU-NRFANRHFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 406.48, ALogP 5.5, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: YZBVKMUAJDLNMZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: DFPMSGMNTNDNHN-ZPHOTFPESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 580.54, ALogP -1.17, HBA 14, HBD 8, PSA 225.06, QED 0.2
Compound (SMILES): COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)O
InChIKey: XOKVHFNTYHPEHN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.31, ALogP 2.69, HBA 7, HBD 3, PSA 122.52, QED 0.7
Compound (SMILES): O=C(c1ccc(O)cc1)c1ncc(-c2ccc(O)cc2)nc1C(=O)c1ccc(O)cc1
InChIKey: AVYFCSACADRIED-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant ALDR1
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 412.4, ALogP 3.72, HBA 7, HBD 3, PSA 120.61, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC(CC(=O)c1cc(O)ccc1O)C(=O)O
InChIKey: PNXHXPQJFNVWQM-OVCLIPMQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of HMG-CoA reductase in pig liver microsomes using HMG-CoA as substrate preincubated for 5 mins followed by NADPH addition measured after 15 mins by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.45, ALogP 4.84, HBA 4, HBD 3, PSA 94.83, QED 0.32
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3cc(Br)ccc23)NC1=O
InChIKey: HVWYYWIRLPBRTO-JSGCOSHPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [1,2-3H]5-carboxamidotryptamine from human 5HT1A receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.3, ALogP 0.72, HBA 3, HBD 6, PSA 135.89, QED 0.23
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@]8(C)[C@H]9CC=C%10[C@@H]%11CC(C)(C)CC[C@]%11(C(=O)O[C@@H]%11O[C@H](CO[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)CC[C@@]%10(C)[C@]9(C)CC[C@H]8C7(C)C)OC[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O
InChIKey: NPRWMYIWVVAUEC-KQFZDZHOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of LPS-induced COX2 activity in C57BL/6J mouse peritoneal macrophages by RIA
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1984.1
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@]8(C)[C@H]9CC=C%10[C@@H]%11CC(C)(C)CC[C@]%11(C(=O)O[C@@H]%11O[C@H](CO[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)CC[C@@]%10(C)[C@]9(C)CC[C@H]8C7(C)C)OC[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O
InChIKey: YWOGMCXCUIFEBS-QKPVQVBOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of LPS-induced COX2 activity in C57BL/6J mouse peritoneal macrophages by RIA
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1984.1
Compound (SMILES): O=C(O)CC[N+](=O)[O-]
InChIKey: WBLZUCOIBUDNBV-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of candida albicans isocitrate lyase
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 119.08, ALogP -0.26, HBA 3, HBD 1, PSA 80.44, QED 0.41
Compound (SMILES): COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3cc2c1
InChIKey: HFPQKJMLIONCGP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 286.28, ALogP 2.98, HBA 5, HBD 1, PSA 68.9, QED 0.73
Compound (SMILES): COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc(O)c5c(=O)cc(C)oc5c4c3OC)c2c1
InChIKey: FFNPXDMNZBCNMN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 570.55, ALogP 5.94, HBA 10, HBD 2, PSA 137.8, QED 0.19
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: VOQSZICWRNPAMF-IUGYEWCASA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of HBV subgenotype D3 [3H]-myr-preS1 (2 to 48 residues) peptide binding to human NTCP in HEK293 cells preincubated for 5 mins followed by substrate addition and measured after 10 mins using by microplate scintillation counter analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 604.87, ALogP 8.67, HBA 5, HBD 3, PSA 86.99, QED 0.14
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PFYHYHZGDNWFIF-KAZBKCHUSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity against Agrobacterium sp. Beta-glucosidase employing fluorescence spectrometric method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3