lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2sc(NNC(=O)c3cc(=O)c4ccccc4o3)nc2c1C
InChIKey: MLRUOQANEUZACN-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1176 nM (pChEMBL 5.929999828338623)
Descriptors: MW 365.41, ALogP 3.78, HBA 6, HBD 2, PSA 84.23, QED 0.54
Compound (SMILES): C=CCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)sc1=S
InChIKey: SPDNQZLTBBTUCV-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.31, ALogP 4.25, HBA 7, HBD 1, PSA 73.47, QED 0.43
Compound (SMILES): COc1ccc(C(=O)N2c3cc4c(cc3C(C)=CC2(C)C)OCO4)cc1
InChIKey: QXRYUGUMVPEQQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 351.4, ALogP 4.27, HBA 4, HBD 0, PSA 48, QED 0.81
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(CCC#N)c2n1
InChIKey: LSVGMBFOSQBBSG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.39, ALogP 2.26, HBA 8, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): Oc1ccc2c(c1)C1CCCC1(N1CCOCC1)O2
InChIKey: USJCYQCAAYGKSW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 261.32, ALogP 2.08, HBA 4, HBD 1, PSA 41.93, QED 0.84
Compound (SMILES): O=C1CCCc2c1cc(C(=O)Nc1ccc(Br)cn1)c(=O)n2-c1ccccc1
InChIKey: BJEXNMJTJFRYRT-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.28, ALogP 3.77, HBA 5, HBD 1, PSA 81.06, QED 0.68
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc1
InChIKey: URECVAKCQOVBAK-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.62, ALogP 5.24, HBA 4, HBD 2, PSA 75.27, QED 0.43
Compound (SMILES): CCc1c(C)c2cc(Cl)c(O)c(CN(CC)CC)c2oc1=O
InChIKey: ZXSFSVATRKBBMJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.82, ALogP 3.86, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): CCC1CSC(Nc2ccc(C(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)=N1
InChIKey: VEUBQPUOJHJVAV-VZUCSPMQSA-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 396.51, ALogP 4.89, HBA 6, HBD 1, PSA 59.92, QED 0.53
Compound (SMILES): O=C(CC(=O)c1ccccc1O)c1ccc(F)cc1
InChIKey: LCNADOUVNLWSDQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.25, ALogP 2.99, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1CCc1ccccc1
InChIKey: SINNOTQNTVKILP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.55, ALogP 4.3, HBA 7, HBD 1, PSA 90.87, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIKey: VHBXCJXICHLNIV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.54, ALogP 3.68, HBA 3, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: NEWJCTCRVUBZNM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.43, ALogP 0.96, HBA 8, HBD 1, PSA 85.17, QED 0.74
Compound (SMILES): CC1=CCC(COC(=O)Nc2ccccc2)CC1
InChIKey: HRTFFVMHRZLMMS-UHFFFAOYSA-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 245.32, ALogP 3.98, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1
InChIKey: NBPIVZCAUUWNER-DWRJGLHPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.35, ALogP 4.05, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(F)c(F)c3)nc3cncnc32)c1
InChIKey: GERVZTFTTCWWIY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.35, ALogP 3.19, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CCC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: DKAGYOSZIJCFLT-XNTDXEJSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.5, ALogP 5.14, HBA 6, HBD 1, PSA 79.2, QED 0.6
Compound (SMILES): Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccco2)cc1
InChIKey: PXABABPKHDMQPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.55, ALogP 5.03, HBA 7, HBD 1, PSA 97.8, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: MVLGQUQJNXHVDN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.45, ALogP 3.22, HBA 5, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1ccco1
InChIKey: YGKXCLDSTQPVSC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.61, ALogP 4.37, HBA 9, HBD 1, PSA 85.84, QED 0.28
Compound (SMILES): O=C(Sc1cccc2cccnc12)c1ccc(F)cc1
InChIKey: OUHDNMKXFLABLF-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.33, ALogP 4.31, HBA 3, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): O=c1c2ccccc2cnn1-c1nc2ccccc2[nH]1
InChIKey: NIVVPIQJPNSGGS-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 262.27, ALogP 2.26, HBA 4, HBD 1, PSA 63.57, QED 0.57
Compound (SMILES): O=C1N=C(Nc2ccc(Cl)cc2)/C(=C/c2ccco2)S1
InChIKey: ZWSPHOGMDVRJAJ-WQLSENKSSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.76, ALogP 4.65, HBA 4, HBD 1, PSA 54.6, QED 0.88
Compound (SMILES): c1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1
InChIKey: MELKBKVKSUEZMJ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.3, ALogP 2.67, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: DCIBEKBKAOZGMO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 518.62, ALogP 4.71, HBA 7, HBD 1, PSA 111.02, QED 0.31
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2cccc(Cl)c2)o1
InChIKey: GGXXTZOWDILDSU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.8, ALogP 4.17, HBA 5, HBD 1, PSA 69.93, QED 0.69
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1ccc(Br)s1
InChIKey: QCJNVVVGENRLKK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.25, ALogP 4.48, HBA 5, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): Cc1cc(C)c(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c(Br)c1
InChIKey: JUCUPCWNKKCUDA-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.3, ALogP 4.93, HBA 4, HBD 2, PSA 80.57, QED 0.57
Compound (SMILES): COc1ccc(N=C(S)NC(NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: DDCSQBQSULUGNJ-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 546.65, ALogP 5.54, HBA 5, HBD 3, PSA 105.86, QED 0.08
Compound (SMILES): Br.Cc1ccc(C(=O)C(c2ccccc2)N2Cc3ccccc3C2=N)cc1
InChIKey: NBKZQXXJULEBBW-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.43, ALogP 4.76, HBA 2, HBD 1, PSA 44.16, QED 0.7
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(-c4ccccc4)c3n2)CC1
InChIKey: UFXBTURYCUXFOR-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 451.53, ALogP 3.09, HBA 8, HBD 0, PSA 72.08, QED 0.42
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1
InChIKey: BBQRBOIMSKMFFO-LTGZKZEYSA-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 478.46, ALogP 6.02, HBA 5, HBD 1, PSA 113.89, QED 0.21
Compound (SMILES): CCC(=O)OCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-]
InChIKey: POQKMAYSCQZLGQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 445.48, ALogP 4.26, HBA 11, HBD 1, PSA 133.28, QED 0.18
Compound (SMILES): CCNc1nc(NCC)nc(SCCOc2ccc(C)cc2)n1
InChIKey: BSXMLBILZPHVRA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.46, ALogP 3.21, HBA 7, HBD 2, PSA 71.96, QED 0.54
Compound (SMILES): C#CC(=O)N(c1cc(OC)ccc1OC)C(C(=O)NC1CCCC1)c1cccs1
InChIKey: XFZISNSMDWZRLJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 5389 nM (pChEMBL 5.269999980926514)
Descriptors: MW 412.51, ALogP 3.53, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3cccc(C(F)(F)F)c3)[nH]n2)CC1
InChIKey: GQQISVVLMAVEAG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.39, ALogP 4.78, HBA 5, HBD 1, PSA 87.95, QED 0.49
Compound (SMILES): CN(CCO)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3C1CCCC1
InChIKey: AWBLKDRONVPNIB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell-based Gene Reporter Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.44, ALogP 0.93, HBA 8, HBD 3, PSA 145.39, QED 0.71
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1
InChIKey: KJKRGXHZDVIXML-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.4, ALogP 4.83, HBA 4, HBD 0, PSA 42.16, QED 0.54
Compound (SMILES): COc1cccc2cc(NC(=O)C3CCCCC3)c(=O)oc12
InChIKey: WVUQUXZEAUCRBK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.34, ALogP 3.32, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(F)c1
InChIKey: HRGJNFREJQCGFQ-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.32, ALogP 3.2, HBA 2, HBD 1, PSA 49.41, QED 0.95
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(Nc3ccc(F)cc3)SC2)c1C
InChIKey: NDPRWJYTBHWAPO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.46, ALogP 3.81, HBA 6, HBD 1, PSA 50.91, QED 0.88
Compound (SMILES): c1ccc2c(NC3CC3)nc(-c3ccoc3)nc2c1
InChIKey: NLSDFRVYVAISOU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 251.29, ALogP 3.46, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: YGFFRSMVZBWZAC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 332.36, ALogP 2.72, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)O
InChIKey: IQPSSJPXQJHQDT-UHFFFAOYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 260.25, ALogP 2.72, HBA 4, HBD 1, PSA 68.9, QED 0.9
Compound (SMILES): NNc1ncnc2sc3c(c12)CCC3
InChIKey: VZXTYNJVVIGIIQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 206.27, ALogP 1.47, HBA 5, HBD 2, PSA 63.83, QED 0.55
Compound (SMILES): Cc1cc(N=Nc2ccccc2C(=O)O)c(C)c(C)c1O
InChIKey: XVPOJLRWFQRPTI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 284.31, ALogP 4.43, HBA 4, HBD 2, PSA 82.25, QED 0.82
Compound (SMILES): Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)no1
InChIKey: JGFHGPJNFQSULA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.32, ALogP 2.57, HBA 5, HBD 1, PSA 68.02, QED 0.9
Compound (SMILES): COC(=O)C1=CN(CCCN2CCCC2=O)C=C(C(=O)OC)C1c1cccs1
InChIKey: AVBKNJVCVKDZGV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.49, ALogP 2.27, HBA 7, HBD 0, PSA 76.15, QED 0.65
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nn1-c1cccc(Cl)c1
InChIKey: YIUISIOBTIMXEL-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  27100 nM (pChEMBL 4.566999912261963)
Descriptors: MW 288.69, ALogP 3.48, HBA 4, HBD 1, PSA 68.26, QED 0.8
Compound (SMILES): O=C1c2ccccc2NC(c2ccc3c(c2)OCO3)N1O
InChIKey: LCMASBMIPGOXBS-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.27, ALogP 2.37, HBA 5, HBD 2, PSA 71.03, QED 0.79
Compound (SMILES): CCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: JOOPLGZJTPGQQR-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 420.99, ALogP 6.35, HBA 6, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): Cc1cc2c(c(=O)n1C)C(Cc1ccccc1)C(C#N)=C(N)O2
InChIKey: HIRSGRKIBRGGJX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.35, ALogP 2.11, HBA 5, HBD 1, PSA 81.04, QED 0.92
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCCn1ccnc1
InChIKey: MTYXGYZCWNNXTK-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Cytotoxicity. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.57, ALogP 5.58, HBA 7, HBD 1, PSA 77.56, QED 0.31
Compound (SMILES): COc1ccc2sc(NC(=O)c3ccco3)nc2c1
InChIKey: KMBPYEJKBMDCKV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 274.3, ALogP 3.15, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Cc1cc(-c2nc3ncccc3o2)ccc1N
InChIKey: XBBSNWDUAULUOZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.25, ALogP 2.78, HBA 4, HBD 1, PSA 64.94, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccccc1)CC(O)(c1ccccc1)C(F)(F)F
InChIKey: JHXCGMNQFVYVCX-VAWYXSNFSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 24250 nM (pChEMBL 4.619999885559082)
Descriptors: MW 320.31, ALogP 4.11, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: WOUSKEGPVJGDDQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.34, ALogP 3.32, HBA 6, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): Clc1ccccc1-c1nn2c(COc3ccccc3)nnc2s1
InChIKey: JIRYKPLMCWVTQX-UHFFFAOYSA-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 342.81, ALogP 4.09, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): C[C@@H](C(=O)NCc1nc2ccccc2[nH]1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: KJDVGQOKEWEUMJ-IVAQCHPYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 496.61, ALogP 5.51, HBA 4, HBD 3, PSA 96.11, QED 0.28
Compound (SMILES): C[n+]1c(/C=C/c2ccc(O)c3ncccc23)[se]c2ccccc21
InChIKey: VLDIVFNMGMQROO-UHFFFAOYSA-O
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.3
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C=C2\NC(=O)CS2)cc1
InChIKey: UHLNJOPKVUCCER-RIYZIHGNSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 275.37, ALogP 2.87, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc2c1
InChIKey: WRCXJNPCCIZIOQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 361.4, ALogP 4.36, HBA 6, HBD 0, PSA 72.37, QED 0.49
Compound (SMILES): CC(=O)C1=C(O)C=C(c2ccco2)CC1c1ccco1
InChIKey: HBBZBPYWCXOEEQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.28, ALogP 3.84, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): Br.CCOC(=O)c1c(CSC(=N)N)n(-c2ccc(C)cc2)c2cc(Br)c(OC(C)=O)cc12
InChIKey: MOJPRUBTEBCBHJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 8359 nM (pChEMBL 5.079999923706055)
Descriptors: MW 504.41, ALogP 4.93, HBA 7, HBD 2, PSA 107.4, QED 0.21
Compound (SMILES): O=C(c1ccccc1)c1cc(-c2ccccc2)on1
InChIKey: MMPBSJHQGDKTRI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 3.57, HBA 3, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): O=C(CCl)N1N=C(c2ccco2)CC1c1cccs1
InChIKey: ZBZGUXCOHGXIRI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 294.76, ALogP 3.26, HBA 4, HBD 0, PSA 45.81, QED 0.82
Compound (SMILES): CCOC(=O)COc1ccc(/C=C/[N+](=O)[O-])c(OCC(=O)OCC)c1
InChIKey: HRYDWTDZCFVFRH-BQYQJAHWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.33, ALogP 1.82, HBA 8, HBD 0, PSA 114.2, QED 0.36
Compound (SMILES): O=[N+]([O-])c1c(Nc2cccc(O)c2)cc(Cl)c2nonc12
InChIKey: RLGNDHVNTYCNDN-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  47750 nM (pChEMBL 4.321000099182129)
Descriptors: MW 306.67, ALogP 3.23, HBA 7, HBD 2, PSA 114.32, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)o1
InChIKey: WTPQFTZEPOVIPL-NDENLUEZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.48, ALogP 4.63, HBA 6, HBD 2, PSA 116.92, QED 0.51
Compound (SMILES): C[C@@H](Cc1cccc(C(F)(F)F)c1)NCCCc1ccccc1
InChIKey: QQJPJXPWFWDIGG-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.39, ALogP 4.86, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CN(C)Cc1c(O)ccc2c3c(c(=O)oc12)CCCCC3
InChIKey: IHXVIQPMKGRQAY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.36, ALogP 2.83, HBA 4, HBD 1, PSA 53.68, QED 0.68
Compound (SMILES): Cc1csc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)n1
InChIKey: ZZCFEKCNAKAUQE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.55, ALogP 4.95, HBA 6, HBD 0, PSA 34.89, QED 0.46
Compound (SMILES): COc1ccccc1C1CN(c2ccccc2)N=C1c1cccs1
InChIKey: KTKQHVZUOQDOQQ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.44, ALogP 4.76, HBA 4, HBD 0, PSA 24.83, QED 0.69
Compound (SMILES): Cc1ccc(C)c(-n2nnnc2Sc2nnnn2-c2ccccc2)c1
InChIKey: LFCRESUTNYKKSG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.41, ALogP 2.41, HBA 9, HBD 0, PSA 87.2, QED 0.56
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccc(N(C)C)cc4)n3)c2c1
InChIKey: PFNNBGXQHRVDSX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.49, ALogP 4.35, HBA 5, HBD 2, PSA 66.07, QED 0.49
Compound (SMILES): Cc1cc(C)c2nc(O)c(CN(Cc3ccco3)C(=O)c3cccs3)cc2c1
InChIKey: GSRYQCFTGNFRHF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.48, ALogP 5.05, HBA 5, HBD 1, PSA 66.57, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: YHKIGVPQFDRJTO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.59, ALogP 3.47, HBA 6, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): Cc1ccc2sc(NNC(=O)c3cc(=O)c4ccccc4o3)nc2c1C
InChIKey: MLRUOQANEUZACN-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 365.41, ALogP 3.78, HBA 6, HBD 2, PSA 84.23, QED 0.54
Compound (SMILES): C=CCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)sc1=S
InChIKey: SPDNQZLTBBTUCV-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 49292 nM (pChEMBL 4.309999942779541)
Descriptors: MW 417.31, ALogP 4.25, HBA 7, HBD 1, PSA 73.47, QED 0.43
Compound (SMILES): COc1ccc(C(=O)N2c3cc4c(cc3C(C)=CC2(C)C)OCO4)cc1
InChIKey: QXRYUGUMVPEQQU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 351.4, ALogP 4.27, HBA 4, HBD 0, PSA 48, QED 0.81
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(CCC#N)c2n1
InChIKey: LSVGMBFOSQBBSG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.39, ALogP 2.26, HBA 8, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): Oc1ccc2c(c1)C1CCCC1(N1CCOCC1)O2
InChIKey: USJCYQCAAYGKSW-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 261.32, ALogP 2.08, HBA 4, HBD 1, PSA 41.93, QED 0.84
Compound (SMILES): O=C1CCCc2c1cc(C(=O)Nc1ccc(Br)cn1)c(=O)n2-c1ccccc1
InChIKey: BJEXNMJTJFRYRT-UHFFFAOYSA-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 438.28, ALogP 3.77, HBA 5, HBD 1, PSA 81.06, QED 0.68
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)cc1
InChIKey: URECVAKCQOVBAK-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 454.62, ALogP 5.24, HBA 4, HBD 2, PSA 75.27, QED 0.43
Compound (SMILES): CCc1c(C)c2cc(Cl)c(O)c(CN(CC)CC)c2oc1=O
InChIKey: ZXSFSVATRKBBMJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.82, ALogP 3.86, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): CCC1CSC(Nc2ccc(C(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)=N1
InChIKey: VEUBQPUOJHJVAV-VZUCSPMQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.51, ALogP 4.89, HBA 6, HBD 1, PSA 59.92, QED 0.53
Compound (SMILES): O=C(CC(=O)c1ccccc1O)c1ccc(F)cc1
InChIKey: LCNADOUVNLWSDQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.25, ALogP 2.99, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1CCc1ccccc1
InChIKey: SINNOTQNTVKILP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 434.55, ALogP 4.3, HBA 7, HBD 1, PSA 90.87, QED 0.45
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: NEWJCTCRVUBZNM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.43, ALogP 0.96, HBA 8, HBD 1, PSA 85.17, QED 0.74
Compound (SMILES): CC1=CCC(COC(=O)Nc2ccccc2)CC1
InChIKey: HRTFFVMHRZLMMS-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 245.32, ALogP 3.98, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1
InChIKey: NBPIVZCAUUWNER-DWRJGLHPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.35, ALogP 4.05, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(F)c(F)c3)nc3cncnc32)c1
InChIKey: GERVZTFTTCWWIY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.35, ALogP 3.19, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CCC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: DKAGYOSZIJCFLT-XNTDXEJSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.5, ALogP 5.14, HBA 6, HBD 1, PSA 79.2, QED 0.6
Compound (SMILES): Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccco2)cc1
InChIKey: PXABABPKHDMQPP-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  10500 nM (pChEMBL 4.979000091552734)
Descriptors: MW 497.55, ALogP 5.03, HBA 7, HBD 1, PSA 97.8, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: MVLGQUQJNXHVDN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.45, ALogP 3.22, HBA 5, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): O=C(Sc1cccc2cccnc12)c1ccc(F)cc1
InChIKey: OUHDNMKXFLABLF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 283.33, ALogP 4.31, HBA 3, HBD 0, PSA 29.96, QED 0.66