lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=S)N/N=C/c1ccccc1C(=O)O
InChIKey: DICALANTISOASL-RIYZIHGNSA-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 281.34, ALogP 0.83, HBA 4, HBD 3, PSA 82.95, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)C1C1=COCCO1
InChIKey: VCABPOXEJDHRLW-SSZFMOIBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.37, ALogP 2.61, HBA 7, HBD 1, PSA 86.58, QED 0.61
Compound (SMILES): C/C(=N/OCC(=O)NCCCCCCNC(=O)CO/N=C(/C)c1cccs1)c1cccs1
InChIKey: SAFHIKNZAWZUNO-MFYXSQMNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 478.64, ALogP 3.78, HBA 8, HBD 2, PSA 101.38, QED 0.23
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cc2c(ccc3ccccc32)o1
InChIKey: IYBBOHFITSTGKT-CIAFOILYSA-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 315.33, ALogP 3.74, HBA 4, HBD 1, PSA 67.49, QED 0.46
Compound (SMILES): COc1cc(O)oc1/C=N/c1ccccc1
InChIKey: PWIONTSYMQKFMN-MDWZMJQESA-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 217.22, ALogP 2.74, HBA 4, HBD 1, PSA 54.96, QED 0.8
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)C(NC(=O)c2ccccc2)c2nnc(O)c3ccccc23)c(OC)c1
InChIKey: IWEFKFOZCPEQFN-MUFRIFMGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 499.53, ALogP 3.36, HBA 8, HBD 3, PSA 135.03, QED 0.25
Compound (SMILES): COc1ccc(C(=O)Oc2cc(/C=N/NS(=O)(=O)c3ccccc3)ccc2OC)cc1
InChIKey: JLJMRIUAMGDROC-HZHRSRAPSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 440.48, ALogP 3.24, HBA 7, HBD 1, PSA 103.29, QED 0.25
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2
InChIKey: MTLAELNAVRWQCD-DYTRJAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.31, ALogP 4.18, HBA 7, HBD 1, PSA 86.58, QED 0.52
Compound (SMILES): COc1ccc(-c2nc3c(n2O)CCC/C3=N\O)cc1
InChIKey: UQTJOLWTUBRBAZ-LFIBNONCSA-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 273.29, ALogP 2.31, HBA 6, HBD 2, PSA 79.87, QED 0.5
Compound (SMILES): Cc1nc(-c2cccnc2)sc1C(=O)N/N=C/c1ccccc1Cl
InChIKey: AZCYOFBUJVHTNJ-KEBDBYFISA-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 356.84, ALogP 3.93, HBA 5, HBD 1, PSA 67.24, QED 0.57
Compound (SMILES): CCOC(=O)c1sc2ncn(/N=C/c3ccc(O)cc3)c(=O)c2c1C
InChIKey: OXAUNJUJMMASLP-UFWORHAWSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.39, ALogP 2.53, HBA 8, HBD 1, PSA 93.78, QED 0.57
Compound (SMILES): COc1ccc(-c2cnnc(N/N=C/C(C)=C/c3ccccc3)n2)cc1
InChIKey: NRXXBEZESLWGHJ-XLLHXKPXSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 345.41, ALogP 4.05, HBA 6, HBD 1, PSA 72.29, QED 0.54
Compound (SMILES): CC(=O)N1c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2CC1C
InChIKey: USQYVFMSGAJDOH-ZVBGSRNCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 452.15, ALogP 4.97, HBA 3, HBD 1, PSA 52.9, QED 0.66
Compound (SMILES): Cc1cc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(C)n1-c1ccccc1
InChIKey: OIYLPMKRHQKGFW-STBIYBPSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.53, ALogP 4.71, HBA 5, HBD 1, PSA 68.39, QED 0.24
Compound (SMILES): Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2ccccc2)c1
InChIKey: JEVXWYHFHGCQFK-RGVLZGJSSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 325.37, ALogP 1.64, HBA 4, HBD 2, PSA 79.79, QED 0.6
Compound (SMILES): Cc1sc(N/N=C/c2cccnc2)nc1-c1ccc(Cl)cc1
InChIKey: BBVCFCJRNOUGSJ-VXLYETTFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.83, ALogP 4.61, HBA 5, HBD 1, PSA 50.17, QED 0.56
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccc(C(F)(F)F)cc3)CC2)c(C)c1
InChIKey: SJYUNGYUAQQYNO-AFUMVMLFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.44, ALogP 4.47, HBA 3, HBD 0, PSA 18.84, QED 0.73
Compound (SMILES): COC(=O)c1sccc1-c1ccc(/C=N/OC(=O)c2cccs2)o1
InChIKey: ZLSBZWFLDHEKEJ-RQZCQDPDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.4, ALogP 4.05, HBA 8, HBD 0, PSA 78.1, QED 0.3
Compound (SMILES): C/C(=N/N=C1\SCC(=O)N1c1ccccc1)c1ccc(C)cc1
InChIKey: IHSDVRXKPJEAJV-WNUSOHNRSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 323.42, ALogP 3.86, HBA 4, HBD 0, PSA 45.03, QED 0.64
Compound (SMILES): CC/N=C1\SC(CC(N)=O)C(=O)N1CC
InChIKey: CHKBMLRREXZXGI-LUAWRHEFSA-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 229.31, ALogP 0.2, HBA 4, HBD 1, PSA 75.76, QED 0.75
Compound (SMILES): CSc1ccccc1NC(=S)N/N=C/c1cccn1Cc1ccc(F)cc1
InChIKey: HMUKSXKBOICTII-LPYMAVHISA-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 398.53, ALogP 4.72, HBA 4, HBD 2, PSA 41.35, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(/C=N/NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: NZJBFAHMJKCLTD-ZVHZXABRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.42, ALogP 4.22, HBA 5, HBD 2, PSA 96.59, QED 0.39
Compound (SMILES): COc1ccc(/C=c2/sc3n(c2=O)NC2(c4ccccc4)N(C)C(=O)N(C)C2(c2ccccc2)N=3)cc1
InChIKey: MMGMNUOTXKHGRH-PTGBLXJZSA-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 511.61, ALogP 2.63, HBA 7, HBD 1, PSA 79.17, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1
InChIKey: SVNOKVLWBFXZIQ-RCCKNPSSSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 39426 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.48, ALogP 3.21, HBA 9, HBD 1, PSA 112.68, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCC(=O)/N=c2\sc3ccccc3n2C)CC1
InChIKey: IPPICVQUJGDJOR-ZZEZOPTASA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.56, ALogP 1.7, HBA 7, HBD 0, PSA 84.21, QED 0.71
Compound (SMILES): CN1/C(=C\C=N\c2ccc3ccccc3c2)C(C)(C)c2ccccc21
InChIKey: HJJBIQNOJRERBX-ZKBXAQDQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.44, ALogP 5.85, HBA 2, HBD 0, PSA 15.6, QED 0.54
Compound (SMILES): Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N/NC(=O)Cn2nnnc2N)o1
InChIKey: BENNNZWIYSFIIK-CNHKJKLMSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 384.36, ALogP 1.19, HBA 10, HBD 2, PSA 167.36, QED 0.36
Compound (SMILES): COC(=O)C1C(O)=C(/C=N/C2CCCCC2)C(=O)CC1(C)C
InChIKey: ILGMIVKIMKBMNE-VCHYOVAHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.39, ALogP 2.99, HBA 5, HBD 1, PSA 75.96, QED 0.64
Compound (SMILES): C=CCn1/c(=N/C(=O)C2CC2)sc2cc(NC(C)=O)ccc21
InChIKey: WSDSCFYYVQNFLZ-VLGSPTGOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.4, ALogP 2.68, HBA 4, HBD 1, PSA 63.46, QED 0.88
Compound (SMILES): COc1cc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)ccc1O
InChIKey: ZDPBCSLGSZHFPA-BKUYFWCQSA-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 355.39, ALogP 1.6, HBA 5, HBD 3, PSA 100.02, QED 0.38
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cccs1
InChIKey: OSOQERKALQZHBA-OBGWFSINSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.44, ALogP 4.51, HBA 5, HBD 1, PSA 58.89, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)C(=O)N/N=C/c2cccnc2)c(OC)c1
InChIKey: QMQFSPRQVHBGIR-VCHYOVAHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.33, ALogP 1.19, HBA 6, HBD 2, PSA 101.91, QED 0.49
Compound (SMILES): COc1nn(C(C)C(=O)N/N=C/c2ccc(O)cc2)cc1[N+](=O)[O-]
InChIKey: KVBDRXGQULEDPN-VIZOYTHASA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  84510 nM (pChEMBL 4.072999954223633)
Descriptors: MW 333.3, ALogP 1.22, HBA 8, HBD 2, PSA 131.88, QED 0.46
Compound (SMILES): CN(C)c1ccc(/C=N/CCC2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIKey: BYYQXUOKLFCTPP-XIEYBQDHSA-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 364.53, ALogP 5.09, HBA 3, HBD 0, PSA 24.83, QED 0.67
Compound (SMILES): O=C(N/N=C\c1cccc(Cl)c1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIKey: DQXWDPYRUBCXJN-GXHLCREISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.65, ALogP 3.61, HBA 7, HBD 1, PSA 115.56, QED 0.35
Compound (SMILES): C#CCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: CGXGAKBPJMRNNP-CYVLTUHYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.36, ALogP 3.09, HBA 6, HBD 1, PSA 94.52, QED 0.63
Compound (SMILES): CCOc1ccc2ccccc2c1/C=N/NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: REEVZRFKMJFRMA-ZCTHSVRISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.55, ALogP 4.64, HBA 4, HBD 2, PSA 79.79, QED 0.28
Compound (SMILES): Cl.N#CCCN(/N=C/c1cccnc1)C1=NS(=O)(=O)c2ccccc21
InChIKey: HXUDFMAXHAWBKC-NNTHFVATSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.38, ALogP 1.78, HBA 6, HBD 0, PSA 98.78, QED 0.62
Compound (SMILES): Cn1c(=O)c(/C=N/c2ccccc2)c(O)c2ccccc21
InChIKey: AMTSMCVBMWLVRC-WOJGMQOQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 278.31, ALogP 2.99, HBA 4, HBD 1, PSA 54.59, QED 0.73
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cc(C)[nH]n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: GKONRWIZVYDHGN-WSDLNYQXSA-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 437.41, ALogP 3.01, HBA 8, HBD 2, PSA 148.81, QED 0.18
Compound (SMILES): CC1(C)OC(C)(C)C(/C=N/c2ccccc2)=C1O
InChIKey: XXKMNQNUPUQDHY-MHWRWJLKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 245.32, ALogP 3.79, HBA 3, HBD 1, PSA 41.82, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3c(Cl)cnn3C)cc2)cc1
InChIKey: HEFJRHHOZHXLLO-SRZZPIQSSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.89, ALogP 2.91, HBA 7, HBD 1, PSA 102.65, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/O[C@H](C)c2cn([C@@H]3COC[C@H]3O)nn2)cc1
InChIKey: ZFKAAIOLLAYGOI-OMAMCXKCSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 575.67, ALogP 3.79, HBA 10, HBD 1, PSA 128.37, QED 0.24
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)N/N=C/c1c(Cl)cccc1Cl
InChIKey: YFTSRVCVNUNVEV-DNTJNYDQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 6469 nM (pChEMBL 5.190000057220459)
Descriptors: MW 387.72, ALogP 5.03, HBA 3, HBD 1, PSA 41.46, QED 0.56
Compound (SMILES): CO/N=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1
InChIKey: CUQKXASGQGAZRR-MHWRWJLKSA-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 302.36, ALogP 4.03, HBA 5, HBD 0, PSA 64.73, QED 0.47
Compound (SMILES): Cc1nnc(SCC(=O)N/N=C/c2cc(Cl)c(O)c(Cl)c2)s1
InChIKey: CGILZBXEWKCAQH-SYZQJQIISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 377.28, ALogP 3.1, HBA 7, HBD 2, PSA 87.47, QED 0.48
Compound (SMILES): CCC/C=N/NC(=O)CCCCC(=O)N/N=C/CCC
InChIKey: ODRRZAZZZLWJOV-JOBJLJCHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.39, ALogP 2.35, HBA 4, HBD 2, PSA 82.92, QED 0.35
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(C)oc2C)ccc1O
InChIKey: LPHDMURBZINVQQ-LZYBPNLTSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  37590 nM (pChEMBL 4.425000190734863)
Descriptors: MW 288.3, ALogP 2.37, HBA 5, HBD 2, PSA 84.06, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Cl
InChIKey: ADIURRHXTGXUQR-XQNSMLJCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.96, ALogP 2.83, HBA 5, HBD 1, PSA 88.07, QED 0.52
Compound (SMILES): O=C(/C=N/O)Nc1ccc(F)cc1
InChIKey: DXSBFTGUEOWLSD-BJMVGYQFSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 182.15, ALogP 1.22, HBA 3, HBD 2, PSA 61.69, QED 0.41
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2(O)c3ccccc3-c3ccccc32)o1
InChIKey: VUAWESSAODXOEF-CIAFOILYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.36, ALogP 2.95, HBA 4, HBD 2, PSA 74.83, QED 0.57
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1
InChIKey: RNQZRJGCTGSZGV-LVZFUZTISA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 3.72, HBA 6, HBD 1, PSA 81.01, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)COc1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIKey: RXSLRXJDUVCDFT-XNTDXEJSSA-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 293.32, ALogP 2.51, HBA 5, HBD 1, PSA 93.83, QED 0.51
Compound (SMILES): c1ccc(N/N=C2\CCCc3ccccc32)nc1
InChIKey: FWOOAGGSUSFCIL-SAPNQHFASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.31, ALogP 3.23, HBA 3, HBD 1, PSA 37.28, QED 0.81
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)OC(C)(C)C
InChIKey: LTOCPHPUJIDJNN-VCHYOVAHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.81, ALogP 3.69, HBA 5, HBD 1, PSA 68.51, QED 0.69
Compound (SMILES): COc1cc(/C=N/N=C(/N)c2nonc2N)cc(Br)c1OCc1ccccc1C
InChIKey: SRUOOXMQYNVKRL-NUGSKGIGSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.3, ALogP 3.05, HBA 8, HBD 2, PSA 134.14, QED 0.32
Compound (SMILES): Cc1ccc(/C=N/c2sc3c(c2C#N)CCC3)s1
InChIKey: ZRPHFROSTQNOPF-LZYBPNLTSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 272.4, ALogP 4.23, HBA 4, HBD 0, PSA 36.15, QED 0.75
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(O)c1/C=N/c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: QWRAMKVPNGCSJQ-CIAFOILYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.45, ALogP 3.03, HBA 6, HBD 1, PSA 87.79, QED 0.66
Compound (SMILES): C/C(=N/OCO/N=C(\C)c1ccccc1)c1ccccc1
InChIKey: PPLAOTVRDZHHLS-KPNKYRRCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.34, ALogP 3.83, HBA 4, HBD 0, PSA 43.18, QED 0.35
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIKey: URUZKICNQGUEFN-SRZZPIQSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 426.26, ALogP 4.22, HBA 6, HBD 1, PSA 103.06, QED 0.28
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C)s3)n2-c2ccccc2)cc1
InChIKey: ZHBIOIQOWZPISA-ZVHZXABRSA-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 447.59, ALogP 4.86, HBA 7, HBD 1, PSA 72.17, QED 0.25
Compound (SMILES): C/C(=N/OCC(=O)Nc1ccc(C)cc1C)c1cccs1
InChIKey: RJQJUIVHZLZHMC-AQTBWJFISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.4, ALogP 3.74, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)c(OC)c1
InChIKey: YACNRIFRYAZIOV-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 463.53, ALogP 3.91, HBA 7, HBD 3, PSA 105.76, QED 0.41
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc1OC
InChIKey: GQMXPBXJUDHGGP-MZJWZYIUSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 476.92, ALogP 5.35, HBA 7, HBD 2, PSA 97.97, QED 0.26
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C/c1ccco1
InChIKey: LCISRSDCGKLTOE-NTUHNPAUSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 262.27, ALogP 0.63, HBA 5, HBD 2, PSA 96.06, QED 0.6
Compound (SMILES): C/C(=N\Nc1nnc(Cl)c2ccccc12)c1cccnc1
InChIKey: NTYDXVMONNGYDK-VCHYOVAHSA-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 297.75, ALogP 3.51, HBA 5, HBD 1, PSA 63.06, QED 0.59
Compound (SMILES): Cc1c(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: BIKSSCIMZPXPMW-ZVHZXABRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.86, ALogP 5.15, HBA 5, HBD 0, PSA 52.43, QED 0.45
Compound (SMILES): COc1cccc(/C=N/n2cnc3cc(C)c(C)cc32)c1OC
InChIKey: YNXFQZZIHUBKIZ-KEBDBYFISA-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 309.37, ALogP 3.55, HBA 5, HBD 0, PSA 48.64, QED 0.69
Compound (SMILES): Cc1ccc(C2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1
InChIKey: UGGKCIDKXJHTRS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.81, ALogP 5.09, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCOC(=O)C(/C=N/CC(=O)O)=C(\O)OCC
InChIKey: ZWSOAGVZRVIIKX-SWTGVTSMSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 245.23, ALogP 0.51, HBA 6, HBD 2, PSA 105.42, QED 0.29
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1
InChIKey: ZAGYRXCHJNKGDS-YBFXNURJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.35, ALogP 2.64, HBA 6, HBD 2, PSA 87.71, QED 0.57
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C\c1cccc(Cl)c1
InChIKey: LOXPFEJHTVKAIQ-PXNMLYILSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.75, ALogP 1.69, HBA 4, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccncc2)o1
InChIKey: VLWYTXKYVPKTBI-OVCLIPMQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 285.33, ALogP 2.41, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): O=C(O/N=C1\C(=O)N(c2ccccc2)c2ccccc21)C1CC1
InChIKey: KQJYRGUCGGJASS-MNDPQUGUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.32, ALogP 3.02, HBA 4, HBD 0, PSA 58.97, QED 0.65
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIKey: PFHUNSHZYULGJL-NUGSKGIGSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.7, ALogP 4.36, HBA 5, HBD 1, PSA 72.17, QED 0.49
Compound (SMILES): O/N=C/c1ccc(OCC(O)COc2ccc(/C=N/O)cc2)cc1
InChIKey: OOANQIVEPJLZLF-VNIJRHKQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.34, ALogP 2.12, HBA 7, HBD 3, PSA 103.87, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N/N=C\C=C\c1ccc2c(c1)OCO2
InChIKey: NPWNJBYIYDACEO-VJSUNBITSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 290.32, ALogP 2.94, HBA 5, HBD 1, PSA 69.15, QED 0.69
Compound (SMILES): C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)C1
InChIKey: ZPUPGQSMGFZRIV-KNTRCKAVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.52, ALogP 2.07, HBA 4, HBD 0, PSA 87.12, QED 0.57
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)C(=O)NCc2cccnc2)c1
InChIKey: GKPNDVSGXALYOS-RGVLZGJSSA-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 342.36, ALogP 0.87, HBA 6, HBD 2, PSA 101.91, QED 0.46
Compound (SMILES): Cc1sc(/N=C/c2ccccc2O)c(C#N)c1C
InChIKey: YTDLXGRSRDVSKQ-LZYBPNLTSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 256.33, ALogP 3.69, HBA 4, HBD 1, PSA 56.38, QED 0.83
Compound (SMILES): COC(=O)C1=C(C)N=C2CC(c3ccc(OC)cc3)C(C(=O)OC)C(O)=C2C1c1ccccn1
InChIKey: MLKDIKHDPCFZKG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.5, ALogP 3.86, HBA 8, HBD 1, PSA 107.31, QED 0.67
Compound (SMILES): COc1ccccc1/N=C(\C)C1=C(O)SCC1=O
InChIKey: HXBVOODYKGDVCZ-RIYZIHGNSA-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 263.32, ALogP 2.87, HBA 5, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N/NC(=O)CNc2ccc(C)cc2C)C1
InChIKey: QVVXTDDLTKDPGI-ZBJSNUHESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.46, ALogP 4.12, HBA 3, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): CN(/N=C/c1ccc(Br)o1)C1=NS(=O)(=O)c2ccccc21
InChIKey: XEJJWUOFCRVCBE-OVCLIPMQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.21, ALogP 2.46, HBA 5, HBD 0, PSA 75.24, QED 0.6
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C2\CCOc3c(C)cccc32)cc1
InChIKey: PPBDDNUIOPDBCR-LVZFUZTISA-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 324.38, ALogP 2.99, HBA 4, HBD 1, PSA 59.92, QED 0.88
Compound (SMILES): COC(=O)c1ccc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc1
InChIKey: DRKJCKMXAOHFGA-JCMHNJIXSA-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 351.45, ALogP 2.93, HBA 5, HBD 0, PSA 45.14, QED 0.61
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: YLDWEHIXIVHXFW-QLBRXNFHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 497.49, ALogP 4.42, HBA 9, HBD 2, PSA 166.07, QED 0.24
Compound (SMILES): C=CCO/C(O)=C1\C(C)=Nc2nc3ccccc3n2C1c1ccncc1
InChIKey: WMDIWCFWNIZQGL-HTXNQAPBSA-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 346.39, ALogP 4.1, HBA 6, HBD 1, PSA 72.53, QED 0.57
Compound (SMILES): CCc1ccccc1N/N=C(/C)c1c(O)cc(C)oc1=O
InChIKey: FCHMZRHAOHUABF-BOPFTXTBSA-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 286.33, ALogP 3.05, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)CC2S/C(=N\S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)c1
InChIKey: GEMODPPJYICMKM-LCUIJRPUSA-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 495.58, ALogP 3.92, HBA 6, HBD 1, PSA 105.14, QED 0.53