lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N/N1CCN(Cc2cccc3ccccc23)CC1)c1cccnc1
InChIKey: LNPOBRXJZYGQMS-MOHJPFBDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.46, ALogP 3.78, HBA 4, HBD 0, PSA 31.73, QED 0.68
Compound (SMILES): O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(O)cc1O
InChIKey: MUTZDQVHBZCYEX-VFCFBJKWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.56, ALogP 3.35, HBA 6, HBD 3, PSA 88.4, QED 0.36
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c(C)o1
InChIKey: PNASZGKAFKRRQX-OVCLIPMQSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.28, ALogP 2.57, HBA 5, HBD 1, PSA 97.74, QED 0.53
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1cc[n+]([O-])cc1
InChIKey: TZJSTVUZWGMVQM-XSFVSMFZSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 333.35, ALogP 2.88, HBA 4, HBD 1, PSA 77.63, QED 0.34
Compound (SMILES): CN(C)/C=N/c1sc2c(c1C#N)CCC2
InChIKey: LMUYFGDTLHZRRW-NTUHNPAUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 219.31, ALogP 2.33, HBA 3, HBD 0, PSA 39.39, QED 0.57
Compound (SMILES): CN1C(=O)/C(=N/OC(=O)c2ccccc2Br)c2ccccc21
InChIKey: NNYFUJSONPCTFT-NBVRZTHBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.18, ALogP 2.99, HBA 4, HBD 0, PSA 58.97, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1
InChIKey: FGPSHLQGBXAFHT-XSFVSMFZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.36, ALogP 3.08, HBA 5, HBD 1, PSA 89.53, QED 0.42
Compound (SMILES): Oc1ccc(/C=N/n2c(-c3ccco3)cs/c2=N\c2cccnc2)c(O)c1
InChIKey: GCIWFUYKVSPVTR-QLBZYLJCSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.41, ALogP 3.73, HBA 8, HBD 2, PSA 96.14, QED 0.53
Compound (SMILES): CCOC(=O)/C(C#N)=N/Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: XULZTSNFDLCGFC-QGOAFFKASA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.34, ALogP 1.34, HBA 8, HBD 1, PSA 101.41, QED 0.51
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)n(C)c1C
InChIKey: WATAXJWZQCJLGM-HNENSFHCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.45, ALogP 2.34, HBA 8, HBD 0, PSA 88.35, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccccn34)o2)c(Cl)c1
InChIKey: NZUWERNBMZBVHC-ZMOGYAJESA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.82, ALogP 6.17, HBA 7, HBD 0, PSA 99.08, QED 0.19
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccc(C(C)(C)C)cc1
InChIKey: FPDMXLIDOJCXGJ-PXLXIMEGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.51, ALogP 4.37, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): Cn1cccc1-c1cc(C(=O)N/N=C/c2ccccc2Cl)[nH]n1
InChIKey: CZLMUCHZLCIFLT-VCHYOVAHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.78, ALogP 2.83, HBA 4, HBD 2, PSA 75.07, QED 0.57
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2ccccn2)cc1
InChIKey: PCBFIUXFHFMWGB-GZTJUZNOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 268.32, ALogP 1.91, HBA 4, HBD 1, PSA 57.59, QED 0.68
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc3c(OC)cccc3[nH]2)c1O
InChIKey: KTAMRCUYDRGVRT-VXLYETTFSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 339.35, ALogP 2.65, HBA 5, HBD 3, PSA 95.94, QED 0.49
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc([N+](=O)[O-])c1O
InChIKey: SKSFBIYZENCSCQ-YBFXNURJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 407.45, ALogP 2.92, HBA 7, HBD 2, PSA 131.13, QED 0.43
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1cccc(Br)c1
InChIKey: QHULYTURWMNHDF-GZTJUZNOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.19, ALogP 3.6, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CC(C)c1c(C(=O)N/N=C/C=C/c2ccccc2)nnn1-c1nonc1N
InChIKey: GJNYSFCLJXVGJH-AVSIYSEJSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.39, ALogP 1.78, HBA 9, HBD 2, PSA 137.11, QED 0.5
Compound (SMILES): C/C(=N/Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(O)cc1
InChIKey: LFPIXOGEWFJVKC-PKAZHMFMSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.45, ALogP 5.35, HBA 5, HBD 2, PSA 70.4, QED 0.36
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3ccc(Br)cn3)c2O)cc1
InChIKey: WDKWUMZACAMAHG-KEBDBYFISA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.24, ALogP 4.1, HBA 5, HBD 1, PSA 63.3, QED 0.71
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: HJTTWJDFGCDJSS-XQNSMLJCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 470.58, ALogP 3.15, HBA 7, HBD 2, PSA 100.1, QED 0.41
Compound (SMILES): C/C(=N\NC(=O)c1cccs1)c1ccc2c(c1)OCO2
InChIKey: BNAWLQHQPNMGFU-OQLLNIDSSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.33, ALogP 2.63, HBA 5, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): CN(C)/N=C/c1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: MUASEFQKQYQKJF-RIYZIHGNSA-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 336.33, ALogP 3.14, HBA 8, HBD 0, PSA 115.02, QED 0.45
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cc(Br)ccc1O
InChIKey: XZJWMMVOHMNBGQ-LZYBPNLTSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.15, ALogP 2.31, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): COc1ccccc1NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O
InChIKey: TXCODSUFKLMVKJ-UHFFFAOYSA-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 336.35, ALogP 2.53, HBA 5, HBD 2, PSA 84.5, QED 0.9
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3cccs3)n2Cc2ccccc2)n(C)c1=O
InChIKey: MDLZUHWOYJMSAN-RGVLZGJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.46, ALogP 1.99, HBA 9, HBD 1, PSA 86.21, QED 0.41
Compound (SMILES): CCCCCCOc1ccc(N2C(=O)CC(N3CCN(CCNC=C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1
InChIKey: ASYRNRRACDCALV-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 552.72, ALogP 3.33, HBA 8, HBD 1, PSA 99.26, QED 0.18
Compound (SMILES): COc1ccc(C/C(=N\O)c2ccc(OC)cc2)cc1
InChIKey: HQIRMFJXORPNQN-WUKNDPDISA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.32, ALogP 3.12, HBA 4, HBD 1, PSA 51.05, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)ccc1O
InChIKey: KWTAENBVPLPUEP-ZMOGYAJESA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 432.51, ALogP 4.33, HBA 6, HBD 3, PSA 99.6, QED 0.23
Compound (SMILES): Cc1oc(/N=C/c2ccc(O)cc2O)c(C#N)c1C
InChIKey: GLNBXMSBVDXZQR-FRKPEAEDSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.26, ALogP 2.93, HBA 5, HBD 2, PSA 89.75, QED 0.81
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(-n3cccc3)cc2)ccc1O
InChIKey: ZNZCTHUQKZRSPD-DEDYPNTBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.36, ALogP 2.96, HBA 5, HBD 2, PSA 75.85, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(/C=N/NC(=O)c2cccs2)cc1
InChIKey: GLEHBDPQZSOWAG-OQLLNIDSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.34, ALogP 2.47, HBA 4, HBD 2, PSA 70.56, QED 0.67
Compound (SMILES): Cc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1
InChIKey: VBADXWNYRPZYSR-GIJQJNRQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.36, ALogP 1.77, HBA 7, HBD 0, PSA 77.44, QED 0.68
Compound (SMILES): COc1ccccc1/C=C/C=N/N1CCN(c2ccccn2)CC1
InChIKey: KPHKOPZLUFYISE-QCDJPJHBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.41, ALogP 2.91, HBA 5, HBD 0, PSA 40.96, QED 0.79
Compound (SMILES): O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: NFEOIQXNGDXRIF-YDZHTSKRSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 32070 nM (pChEMBL 4.489999771118164)
Descriptors: MW 416.39, ALogP 3.47, HBA 8, HBD 1, PSA 119.85, QED 0.29
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WRTCLUUJUQXTQD-ZIUUJSQJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 5777 nM (pChEMBL 5.239999771118164)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WRTCLUUJUQXTQD-YFXPIYGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WRTCLUUJUQXTQD-UCWKTGAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 2083 nM (pChEMBL 5.679999828338623)
Descriptors: MW 601.7, ALogP 0.55, HBA 7, HBD 6, PSA 188.08, QED 0.17
Compound (SMILES): NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OFQPVOXAKAHCAF-LOKVAIBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 651.76, ALogP 1.71, HBA 7, HBD 6, PSA 188.08, QED 0.13
Compound (SMILES): NC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KKDFLZYZEUJFIX-ANSUJKGXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 619.69, ALogP 0.69, HBA 7, HBD 6, PSA 188.08, QED 0.16
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FOGFWINYWDEIRC-CEGHPUJGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 640.74, ALogP 1.04, HBA 7, HBD 7, PSA 203.87, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: CBHHGJJWMOFGMU-KFEALIJWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1694 nM (pChEMBL 5.769999980926514)
Descriptors: MW 610.72, ALogP -1.43, HBA 8, HBD 9, PSA 249.98, QED 0.07
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZHRDZRHDSVTLHW-AMEOFWRWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 585.71, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LLOKGVKDYDMOAK-QPMRDEQLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 661.8, ALogP 2.95, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZYJLVFQYADOECE-WJMOUIRLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 700.84, ALogP 3.43, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(N)=O
InChIKey: XXHDQECBMIICAI-ZFXLFDMSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 691.83, ALogP 2.31, HBA 7, HBD 6, PSA 188.08, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(N)=O
InChIKey: RIMIBCVRYAMDEW-BWYGESTDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 730.87, ALogP 2.79, HBA 7, HBD 7, PSA 203.87, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WZOVPMNMAHNKMI-XLIIMUKMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 691.83, ALogP 2.31, HBA 7, HBD 6, PSA 188.08, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(N)=O
InChIKey: XXHDQECBMIICAI-XLIIMUKMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 691.83, ALogP 2.31, HBA 7, HBD 6, PSA 188.08, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(N)=O)Cc1ccccc1
InChIKey: DXGQBZMYRUPLTA-RWZLTNLOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 675.83, ALogP 3.34, HBA 6, HBD 5, PSA 167.85, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)Cc1ccccc1
InChIKey: LGLIWAMCEKIVPO-XXCFNPGJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 714.87, ALogP 3.82, HBA 6, HBD 6, PSA 183.64, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1
InChIKey: VUOGPVAGTAOMCX-RWZLTNLOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig cortex/cerebella kappa opioid receptor after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 675.83, ALogP 3.34, HBA 6, HBD 5, PSA 167.85, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1
InChIKey: KWYAWXOPZHKJFX-GIDUJCDVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 411.91, ALogP 5.35, HBA 3, HBD 1, PSA 63.24, QED 0.44
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: GFIGTNGISUKHQE-CJNGLKHVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.4, ALogP 4.71, HBA 4, HBD 0, PSA 48, QED 0.69
Compound (SMILES): CC[C@H]1C[C@@H](c2c(OC)cccc2OC)N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIKey: AOCDGVABEPVMBN-RDJZCZTQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 423.43, ALogP 5.1, HBA 4, HBD 0, PSA 48, QED 0.62
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: CXIIMWBTYWXFSS-GJZGRUSLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 429.82, ALogP 4.68, HBA 4, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: CXIIMWBTYWXFSS-CABCVRRESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 429.82, ALogP 4.68, HBA 4, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: PXNXLOMDHVIHNB-GJZGRUSLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 413.37, ALogP 4.41, HBA 4, HBD 0, PSA 48, QED 0.66
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: PXNXLOMDHVIHNB-CABCVRRESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.37, ALogP 4.41, HBA 4, HBD 0, PSA 48, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C1CC(F)(F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: PLXRFUMPYLQAFR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 431.36, ALogP 4.71, HBA 4, HBD 0, PSA 48, QED 0.62
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: QAUTYBBMQXPFIE-GJZGRUSLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 411.38, ALogP 3.44, HBA 5, HBD 1, PSA 68.23, QED 0.79
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: QAUTYBBMQXPFIE-LSDHHAIUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 411.38, ALogP 3.44, HBA 5, HBD 1, PSA 68.23, QED 0.79
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](OC)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: AMVUFSYRJVKFEF-YJBOKZPZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 425.4, ALogP 4.09, HBA 5, HBD 0, PSA 57.23, QED 0.67
Compound (SMILES): CCO[C@H]1C[C@@H](c2c(OC)cccc2OC)N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIKey: LWDAFPLTCLKWKN-LPHOPBHVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.43, ALogP 4.48, HBA 5, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](OC)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: AMVUFSYRJVKFEF-MAUKXSAKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 425.4, ALogP 4.09, HBA 5, HBD 0, PSA 57.23, QED 0.67
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](N)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: BZZNFSIXEABLFR-GJZGRUSLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.39, ALogP 3.4, HBA 5, HBD 1, PSA 74.02, QED 0.79
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](N)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: BZZNFSIXEABLFR-CABCVRRESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.39, ALogP 3.4, HBA 5, HBD 1, PSA 74.02, QED 0.79
Compound (SMILES): CN[C@H]1C[C@@H](c2c(OC)cccc2OC)N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIKey: WIOKERJYWBGMGL-HOTGVXAUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 424.42, ALogP 3.66, HBA 5, HBD 1, PSA 60.03, QED 0.74
Compound (SMILES): CN[C@@H]1C[C@@H](c2c(OC)cccc2OC)N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIKey: WIOKERJYWBGMGL-CVEARBPZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 424.42, ALogP 3.66, HBA 5, HBD 1, PSA 60.03, QED 0.74
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](N(C)C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: YADKIADCRYTVEU-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 438.45, ALogP 4.01, HBA 5, HBD 0, PSA 51.24, QED 0.65
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](N(C)C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: YADKIADCRYTVEU-DLBZAZTESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 438.45, ALogP 4.01, HBA 5, HBD 0, PSA 51.24, QED 0.65
Compound (SMILES): COc1cccc(OC)c1C1CCC(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: FHPANOIZEGWXAC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.46, ALogP 5.47, HBA 4, HBD 0, PSA 51.91, QED 0.45
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: WDQKCMWGNYOTEG-OALUTQOASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: In Vitro Assay: Intracellular Calcium Measurements : In Vitro Assay: Intracellular Calcium Measurements:Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (Ham F-12 with L-Glutamine) containing 300 g/ml G418, 100 U/ml penicillin, 100 g/ml streptomycin and 10% heat inactivated fetal calf serum (FCS). The cells are seeded at 20,000 cells/well into 384-well black clear bottom sterile plates (Greiner). The seeded plates are incubated overnight at 37° C. in 5% CO2. Human orexin-A as an agonist is prepared as 1 mM stock solution in MeOH:water (1:1), diluted in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES for use in the assay at a final concentration of 3 nM.Antagonists are prepared as 10 mM stock solution in DMSO, then diluted in 384-well plates using DMSO followed by a transfer of the dilutions into in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES. On the day of the assay, 50 μl of staining buffer (HBSS containing 1% FCS, 20 mM HEPES, NaHCO3: 0.375 g/l, 5 mM probenecid (Sigma) and 3 M of the fluorescent calcium indicator fluo-4 AM (1 mM stock solution in DMSO, containing 10% pluronic) is added to each well. The 384-well cell-plates are incubated for 50 min at 37° C. in 5% CO2 followed by equilibration at RT for 30 min before measurement.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.45, ALogP 5.41, HBA 4, HBD 0, PSA 51.91, QED 0.43
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: XDMPGWJRNRIXEC-OALUTQOASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.91, ALogP 5.68, HBA 4, HBD 0, PSA 51.91, QED 0.38
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: FIAZRNWKETVBOU-RBUKOAKNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.46, ALogP 4.44, HBA 5, HBD 1, PSA 72.14, QED 0.52
Compound (SMILES): COc1cccc(F)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: YLZAYQGWWQGQAW-OALUTQOASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 407.42, ALogP 5.55, HBA 3, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): COc1cccc(F)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: BREHUYDHWPJHJZ-HKUYNNGSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 423.87, ALogP 5.81, HBA 3, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): COc1cccc(F)c1C1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: WPUHSUHTXPVKAB-MUMRKEEXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 405.43, ALogP 4.57, HBA 4, HBD 1, PSA 62.91, QED 0.54
Compound (SMILES): COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: WPUHSUHTXPVKAB-RBUKOAKNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 405.43, ALogP 4.57, HBA 4, HBD 1, PSA 62.91, QED 0.54
Compound (SMILES): COc1cccc(F)c1[C@H]1C[C@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: WPUHSUHTXPVKAB-MOPGFXCFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.43, ALogP 4.57, HBA 4, HBD 1, PSA 62.91, QED 0.54
Compound (SMILES): CN1CCC2N=C(C(=O)N[C@@H]3CCCC[C@@H]3CNC(=O)c3ccc(Cl)s3)SC2C1
InChIKey: QJEWILQHRRKCKQ-NOZYUVCASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectrophotometry
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 455.05, ALogP 3.02, HBA 6, HBD 2, PSA 73.8, QED 0.72
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)C2=Nc3ccc(Cl)cc3C2)C1=O
InChIKey: BEXZYDRLODHUSU-LRDDRELGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectrophotometry
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 454.94, ALogP 0.69, HBA 6, HBD 1, PSA 108.38, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)C(=O)Nc2ccc(Cl)cn2)c(C(=O)Nc2ccc(N3CCOCC3=O)cc2)c1
InChIKey: XRDQTAURKBNKOR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectrophotometry
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 523.93, ALogP 2.94, HBA 7, HBD 3, PSA 138.96, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)C(=O)Nc2ccccc2)c(C(=O)Nc2ccc(N3CCOCC3=O)cc2)c1
InChIKey: JUCIKPBACQJPEZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectrophotometry
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 488.5, ALogP 2.89, HBA 6, HBD 3, PSA 126.07, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)C(=O)Nc2ccccc2Cl)c(C(=O)Nc2ccc(N3CCOCC3=O)cc2)c1
InChIKey: DBTJJCVRJNGSRK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectrophotometry
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 522.95, ALogP 3.54, HBA 6, HBD 3, PSA 126.07, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)C(=O)Nc2cccc(Cl)c2)c(C(=O)Nc2ccc(N3CCOCC3=O)cc2)c1
InChIKey: AEBAQNKZJVQJHE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectrophotometry
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 522.95, ALogP 3.54, HBA 6, HBD 3, PSA 126.07, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)C(=O)Nc2ccc(Cl)cc2)c(C(=O)Nc2ccc(N3CCOCC3=O)cc2)c1
InChIKey: IFCGTPAALXTQNQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectrophotometry
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 522.95, ALogP 3.54, HBA 6, HBD 3, PSA 126.07, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)c(C(=O)Nc2ccc(N3CCOCC3=O)cc2)c1
InChIKey: LCHLQTWICQYUFF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectrophotometry
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 506.49, ALogP 3.03, HBA 6, HBD 3, PSA 126.07, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)C(=O)Nc2ccccc2OC)c(C(=O)Nc2ccc(N3CCOCC3=O)cc2)c1
InChIKey: RRVVZVNUEATOJW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectrophotometry
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 518.53, ALogP 2.9, HBA 7, HBD 3, PSA 135.3, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(N3CCOCC3=O)cc2)cc1
InChIKey: ZOHYUUXXZZGAML-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectrophotometry
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 518.53, ALogP 2.9, HBA 7, HBD 3, PSA 135.3, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cl)s2)c(C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1
InChIKey: AYQQMPLKUUVAJJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectrophotometry
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 483.98, ALogP 5.43, HBA 5, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2)c(C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1
InChIKey: BCZTXQNCXNXPHQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectrophotometry
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 443.5, ALogP 4.72, HBA 4, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cl)cc2)c(C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1
InChIKey: MVAZUTSKLWJRFY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectrophotometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 477.95, ALogP 5.37, HBA 4, HBD 2, PSA 87.74, QED 0.5