lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(OCC(=O)c2ccc(Cl)s2)c([N+](=O)[O-])n1
InChIKey: PVHFOEZWDXSARU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.73, ALogP 3.27, HBA 6, HBD 0, PSA 82.33, QED 0.48
Compound (SMILES): COc1ccc(-c2cn3nc(SCC(=O)Nc4ccc(C)c(Cl)c4)ccc3n2)cc1
InChIKey: CGWOILFKGMLTEX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.94, ALogP 5.1, HBA 6, HBD 1, PSA 68.52, QED 0.42
Compound (SMILES): COCC(=O)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIKey: QBUVSPIWQHIOCF-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.43, ALogP 1.93, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)N1CCc2ccccc21
InChIKey: OSIPNWACISSEHG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 244.34, ALogP 3.09, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)N=C(C)c1cc(C)ccc1S2
InChIKey: JTMLSWIIIFVOEO-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.45, ALogP 3.98, HBA 4, HBD 1, PSA 50.69, QED 0.86
Compound (SMILES): CN(C(=O)/C=C/c1cnc2ccccc2c1)C1CCCCC1
InChIKey: FEJVJOUIEKCFIG-VAWYXSNFSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.4, ALogP 4.04, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1cccc(C(=O)O)c1
InChIKey: VZVDIZUJFCVWHP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.33, ALogP 3.18, HBA 3, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc2c(c1)OCCO2
InChIKey: SMSGKLLRPBBRLP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 273.26, ALogP 2.85, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1
InChIKey: GWRRNEUQYSBJOW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.44, ALogP 0.94, HBA 9, HBD 1, PSA 92.31, QED 0.58
Compound (SMILES): Cn1c(N)c(C(=O)Nc2ccccc2F)sc1=S
InChIKey: ZAKPCTBIXWLOBB-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 856.5 nM (pChEMBL 6.070000171661377)
Descriptors: MW 283.35, ALogP 2.79, HBA 5, HBD 2, PSA 60.05, QED 0.83
Compound (SMILES): S=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCCCC1
InChIKey: OBWNESFOIWOSHR-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 305.83, ALogP 4.76, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): Fc1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1F
InChIKey: OCPUIXQQIAJMNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.34, ALogP 4.2, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COc1ccc(C)cc1N=C(S)NNC(=O)c1ccccc1Cl
InChIKey: NHOMQKHBWQCVLD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.84, ALogP 3.51, HBA 3, HBD 3, PSA 62.72, QED 0.34
Compound (SMILES): CN(C)c1ccc(NC(=O)CC2NCCNC2=O)cc1
InChIKey: ANMRNOVAOGDAQN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.34, ALogP 0.17, HBA 4, HBD 3, PSA 73.47, QED 0.73
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CC1
InChIKey: DSJKDEHDUZKAON-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 262.29, ALogP 2.37, HBA 5, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): CC(C)(C)C1CCC(C(=O)OCC(=O)Nc2ccc3[nH]c(O)nc3c2)CC1
InChIKey: RFEHTMBQGJESHG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.45, ALogP 3.6, HBA 5, HBD 3, PSA 104.31, QED 0.71
Compound (SMILES): Cc1cc(C)cc(OCc2ccc(C(=O)O)o2)c1
InChIKey: BZOHCGBUYXTIKB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 246.26, ALogP 3.17, HBA 3, HBD 1, PSA 59.67, QED 0.9
Compound (SMILES): COC(=O)c1ccc(/C=C/c2nc(O)c3ccccc3n2)cc1
InChIKey: KXGSPKRZXCOUNZ-DHZHZOJOSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 17713 nM (pChEMBL 4.75)
Descriptors: MW 306.32, ALogP 3.29, HBA 5, HBD 1, PSA 72.31, QED 0.75
Compound (SMILES): CCC(=O)N1c2ccccc2C(N(C(C)=O)c2ccccc2)CC1C
InChIKey: DRQJSDYVORTCEY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 4.32, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CCCC(=O)Nn1cnc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIKey: IOHOQMPGMKTRKV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 337.42, ALogP 3.15, HBA 4, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl
InChIKey: ZJSORPWYRKFLDQ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 344.28, ALogP 4.8, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): O=C(Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O)Nc1ccccc1C(F)(F)F
InChIKey: VMTXITNGAHJHKW-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 432.34, ALogP 2.77, HBA 7, HBD 1, PSA 94.7, QED 0.5
Compound (SMILES): CCC(CO)Nc1ccc(-c2nnc(O)c3ccccc23)cc1[N+](=O)[O-]
InChIKey: ZVPCIVRVOIEYAS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.37, ALogP 3.09, HBA 7, HBD 3, PSA 121.41, QED 0.46
Compound (SMILES): C=CCNc1sc(C(=O)c2cccs2)c(N)c1C#N
InChIKey: UHWSPCPXBYXHJT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.39, ALogP 3.09, HBA 6, HBD 2, PSA 78.91, QED 0.65
Compound (SMILES): O=C(NCC1CCCO1)C(c1cccs1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: JARWWLDFLXGFFO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 499.64, ALogP 5.42, HBA 4, HBD 2, PSA 74.43, QED 0.32
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIKey: PUYYUOIRENOWFO-UHFFFAOYSA-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 472.98, ALogP 4.31, HBA 6, HBD 2, PSA 101.05, QED 0.44
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3cccnc32)cc1
InChIKey: WSRCTLXEOLADJU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.49, ALogP 3.12, HBA 6, HBD 1, PSA 85.99, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1OC
InChIKey: DKTBAHWRAQUKNT-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.4, ALogP 3.66, HBA 4, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): Cc1noc(C)c1-c1nccc(Nc2ccc(F)cc2)n1
InChIKey: MIGNYTXEQQITTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.29, ALogP 3.63, HBA 5, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): CN(Cc1ccccc1)C1CCN(Cc2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O
InChIKey: SFBVOLCPGLIPQG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 339.44, ALogP 3.69, HBA 4, HBD 0, PSA 49.62, QED 0.59
Compound (SMILES): O=C1CCC(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)=NN1
InChIKey: KXHSVYGMZPZXKS-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.38, ALogP 2.9, HBA 5, HBD 2, PSA 100.62, QED 0.53
Compound (SMILES): CCCCCCc1cc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2cc1O
InChIKey: UEPOZDIDRCLCQP-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 420.91, ALogP 5.11, HBA 5, HBD 1, PSA 84.58, QED 0.42
Compound (SMILES): COc1cccc(C(=O)COc2ccc3ccc(=O)oc3c2)c1
InChIKey: FHCNUDQCZBCNJN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.31, ALogP 3.06, HBA 5, HBD 0, PSA 65.74, QED 0.54
Compound (SMILES): Br.CN(C)C1=NCC(CSC(=N)N)S1
InChIKey: XYTMESHSACTYOU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.35, ALogP 0.65, HBA 5, HBD 2, PSA 65.47, QED 0.53
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1cccc([N+](=O)[O-])c1
InChIKey: CCOYLGNMVJOAKJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 385.36, ALogP 2.85, HBA 9, HBD 0, PSA 125.43, QED 0.21
Compound (SMILES): Cn1nc(-c2ccccc2)c(-c2nc(-c3ccccc3Cl)no2)c1Cl
InChIKey: HONSRZVHEJBULQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.23, ALogP 5.11, HBA 5, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2CC2C)c1
InChIKey: RJHMMEFMWWQXGM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.94, ALogP 3.69, HBA 5, HBD 1, PSA 92.78, QED 0.62
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCCC1
InChIKey: KXEFXSZSQWFQPU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 374.4, ALogP 4.78, HBA 5, HBD 1, PSA 84.4, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3C)CC2)NC(=O)NC1c1ccc(OC)cc1
InChIKey: MEJBBTXFYUFGIW-UHFFFAOYSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 478.59, ALogP 3.31, HBA 6, HBD 2, PSA 83.14, QED 0.59
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccc(N2CCOCC2)c(F)c1
InChIKey: VTGMKXSVBJZRFY-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 346.43, ALogP 3.39, HBA 4, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1ccccc1CN(C)C(=O)c1cc(C)nc2ccccc12
InChIKey: AOTWAADTNUGVGH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.39, ALogP 3.82, HBA 3, HBD 0, PSA 42.43, QED 0.73
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(-c2ccco2)n1N
InChIKey: ZLHQOQNCYZZGST-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 295.37, ALogP 1.21, HBA 7, HBD 1, PSA 90.18, QED 0.64
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)c2cc(-c3ccc(O)cc3)on2)C1
InChIKey: SVTHTSHUNWSKNN-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 340.42, ALogP 4.09, HBA 4, HBD 1, PSA 66.57, QED 0.89
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)N3CCC(c4ccncc4)CC3)no2)cc1
InChIKey: XFDGYNPNDPMEQH-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 405.45, ALogP 3.87, HBA 6, HBD 0, PSA 85.53, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(=O)c2ccccc2s1
InChIKey: GXWQNGHTCSQRDN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.35, ALogP 2.84, HBA 4, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): Cc1ccccc1C(=O)NCCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C
InChIKey: BDASHSDHWCJEKM-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 492.63, ALogP 3.95, HBA 8, HBD 2, PSA 101.8, QED 0.34
Compound (SMILES): Cc1ccc(CN2C(=O)C3(c4ccccc42)N(c2ccc(C)c(Cl)c2)C(=O)CS3(=O)=O)cc1
InChIKey: PREIIQRKUWTCEO-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 480.97, ALogP 4.12, HBA 4, HBD 0, PSA 74.76, QED 0.56
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(C)C)cc2)c(=O)c1C#N
InChIKey: IEIIQUUFTAJFJN-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.34, ALogP 3.45, HBA 3, HBD 0, PSA 45.79, QED 0.84
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIKey: WLTVHIDPKXTMKZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.38, ALogP 2.5, HBA 6, HBD 1, PSA 108.93, QED 0.64
Compound (SMILES): COc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3cccc(OC)c3)c2=O)cc1
InChIKey: FLZPFLCEMROBIJ-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.53, ALogP 4.28, HBA 7, HBD 2, PSA 90.82, QED 0.38
Compound (SMILES): Cc1nc2cc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)ccc2s1
InChIKey: CBPGIIYVRIYZFA-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.41, ALogP 3.51, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: NNXVAJWZJWSQHU-IZZDOVSWSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: PubChem BioAssay. Dose-response confirmation of small molecule antagonists of the EBI2 receptor via a luminescent beta-arrestin assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.44, ALogP 2.37, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ccccc3n2)cc1S(=O)(=O)N1CCOCC1
InChIKey: SVQJZBBBWCXOFS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.48, ALogP 2.82, HBA 5, HBD 1, PSA 88.6, QED 0.71
Compound (SMILES): COc1ccccc1-c1nc2c(c(SCc3cc(C)ccc3C)n1)Cc1c(CO)cnc(C)c1O2
InChIKey: QIFYNQBIKLQOMH-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 485.61, ALogP 5.95, HBA 7, HBD 1, PSA 77.36, QED 0.24
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(=O)N2CCCCC2)cc1
InChIKey: FKNPRJWMWZHIEE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 387.44, ALogP 1.88, HBA 5, HBD 2, PSA 96.97, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(n2c(=S)[nH]c3cc(OCC)c(OCC)cc3c2=O)CC1
InChIKey: HZMFKEVDIQKVKL-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 421.52, ALogP 3.65, HBA 7, HBD 1, PSA 85.79, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1
InChIKey: VROGVPXXMGXJMY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.52, ALogP 3.91, HBA 5, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): C=CCNC(=S)Nc1ccc(OC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HSNXMUNSHASGIY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.3, ALogP 5.08, HBA 3, HBD 3, PSA 62.39, QED 0.49
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN(c2ncccn2)CC1
InChIKey: ZGJMVGYPXVLMFS-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 415.52, ALogP 1.23, HBA 6, HBD 0, PSA 86.71, QED 0.75
Compound (SMILES): CCOc1ccc(-c2c(C)nn3c(C)c(C(=O)Nc4cc(C)cc(C)c4)cnc23)cc1OCC
InChIKey: SCHMKZURLMTGBL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.56, ALogP 5.68, HBA 6, HBD 1, PSA 77.75, QED 0.39
Compound (SMILES): Cc1cc(C)c(OC2(c3ccccc3)OC(=O)c3ccccc32)c(C)c1
InChIKey: QCSGFAKKUXADFZ-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 344.41, ALogP 5.06, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O
InChIKey: AXZJJVZRNPAVBD-FMIVXFBMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.4, ALogP 2.48, HBA 7, HBD 0, PSA 80.06, QED 0.61
Compound (SMILES): O=C(NCCCN1CCCCCC1)c1ccc2c(c1)sc1nc(-c3ccccc3)cn12
InChIKey: VFJNYEYFFUHERF-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.59, ALogP 5.21, HBA 5, HBD 1, PSA 49.64, QED 0.43
Compound (SMILES): Cc1c(C(=O)NN=C(S)NCc2ccc(Cl)cc2)oc2ccccc12
InChIKey: UXNVOHMFTBZTLD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.87, ALogP 4.12, HBA 3, HBD 3, PSA 66.63, QED 0.28
Compound (SMILES): Cc1cc(C)cc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: YQEGLKMWNMTDSH-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.47, ALogP 3.96, HBA 2, HBD 1, PSA 18.51, QED 0.83
Compound (SMILES): Cc1ccc(SCc2cn3cccnc3n2)cc1
InChIKey: MBJSSVHDSDCVLX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 255.35, ALogP 3.33, HBA 4, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: QLOIGUYYUXHAGZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 525.42, ALogP 5.17, HBA 5, HBD 3, PSA 92.35, QED 0.25
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)nc2)cc(OC)c1OC
InChIKey: AVTUXRNTOYEFIB-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 441.87, ALogP 4.27, HBA 6, HBD 2, PSA 98.78, QED 0.57
Compound (SMILES): COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCc2nnc(-c3ccccc3)o2)c1C#N
InChIKey: QCIYBLDHHUKDNJ-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 490.59, ALogP 6.95, HBA 7, HBD 0, PSA 84.83, QED 0.23
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(OC)cc3)c2)cc1
InChIKey: ZAQJILPFCSCLPV-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.48, ALogP 3.57, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): COc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccsc23)c(OC)c1
InChIKey: XJFZEAAYGWNHHO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 546.43, ALogP 4.7, HBA 10, HBD 1, PSA 107.71, QED 0.33
Compound (SMILES): Oc1ccccc1CNc1nc2ccccc2n1CCN1CCCCC1
InChIKey: VIGMYCZZSBRQGU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.47, ALogP 3.84, HBA 5, HBD 2, PSA 53.32, QED 0.71
Compound (SMILES): CCc1nnc(NC(=O)CSc2ccc(-c3cccnc3)nn2)s1
InChIKey: VIHINMHTNFGQHU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.45, ALogP 2.68, HBA 8, HBD 1, PSA 93.55, QED 0.68
Compound (SMILES): CCC(C)N(C(=O)CSc1ccc(NC(C)=O)cc1)C1CCS(=O)(=O)C1
InChIKey: IOWHIZXDEYANGE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.55, ALogP 2.55, HBA 5, HBD 1, PSA 83.55, QED 0.71
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)C1c1ccco1
InChIKey: LHUIZUDXTZMSSR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.48, ALogP 4.49, HBA 6, HBD 1, PSA 83.1, QED 0.73
Compound (SMILES): Cc1cccc(C)c1NC(=O)N1C2CCCC1CC(NC(=O)C(C)(C)C)C2
InChIKey: JRRCTZAOOQWEHC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.52, ALogP 4.38, HBA 2, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): Cc1cc(Br)c(NC(=O)CN2CC=C(c3ccccc3)CC2)c(Br)c1
InChIKey: GZVUUGJNOOWHTH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.2, ALogP 5.25, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OC)cc2O)cc1
InChIKey: SJGVNEZGLOHNLN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.39, ALogP 4.15, HBA 6, HBD 2, PSA 93.67, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1Cc1ccccc1
InChIKey: FSNCVOSWFWHNFL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.42, ALogP 4.22, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): Cc1cc(C(C#N)c2cccc(Cl)c2)n2ncnc2n1
InChIKey: BHVNSHKJUIVDRQ-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 283.72, ALogP 2.74, HBA 5, HBD 0, PSA 66.87, QED 0.73
Compound (SMILES): CC(C)Cc1nc2sc3c(O)ncnc3c2c2c1CCC2
InChIKey: ZEYLVPJYMYSBKT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.4, ALogP 3.63, HBA 5, HBD 1, PSA 58.9, QED 0.78
Compound (SMILES): COc1ccc2c(Sc3ccc(Cl)cc3)c(C(=O)N3CCC(C)CC3)[nH]c2c1
InChIKey: OEXDEYKQKUQFQJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.96, ALogP 5.85, HBA 3, HBD 1, PSA 45.33, QED 0.58
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)N2CCOCC2)cs1
InChIKey: GNGYMAQZVUJKEE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.43, ALogP 2.16, HBA 5, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2sc3ccccc3c2Cl)c1C
InChIKey: ZPIKLUHIKLLEIT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 409.94, ALogP 5.98, HBA 4, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1N1CCCC1
InChIKey: VQIOFTNSKHBHMS-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.43, ALogP 3.77, HBA 5, HBD 0, PSA 63.41, QED 0.71
Compound (SMILES): CC1CCc2sc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc2C1
InChIKey: AAXGJXBGORSTNI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.45, ALogP 3.72, HBA 3, HBD 1, PSA 49.41, QED 0.9