lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1O
InChIKey: HNHXCAUCSZPOCZ-CNHKJKLMSA-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 385.34, ALogP 1.91, HBA 9, HBD 2, PSA 145.02, QED 0.36
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1
InChIKey: FDSNWWPBYPCULR-BELFRPKZSA-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 470.94, ALogP 4.43, HBA 8, HBD 1, PSA 115.31, QED 0.21
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc3cccc(OCc4ccccc4)c3n2)cc1
InChIKey: LTXMRAGWIDQTQT-WGOQTCKBSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.46, ALogP 4.59, HBA 5, HBD 1, PSA 72.81, QED 0.36
Compound (SMILES): Cn1ccnc1/C(=N\NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: FEGDUMUXGXOVIC-SILNSSARSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.35, ALogP 2.51, HBA 6, HBD 1, PSA 102.42, QED 0.43
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(-c3cccn3C)[nH]n2)cc1OC
InChIKey: WMLPVMWYXPLXCW-YBFXNURJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.38, ALogP 2.2, HBA 6, HBD 2, PSA 93.53, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1nc(O)c2cc([N+](=O)[O-])ccc2n1
InChIKey: OTNVYEXDICMQNE-QGMBQPNBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.74, ALogP 2.66, HBA 7, HBD 2, PSA 130.61, QED 0.41
Compound (SMILES): Cc1cc(N/N=C/c2cccc(Cl)c2)nc(-n2nc(C)cc2C)n1
InChIKey: YIOUNHISXQMMEG-VXLYETTFSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 340.82, ALogP 3.69, HBA 6, HBD 1, PSA 67.99, QED 0.58
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2ccc(C)s2)[nH]n1
InChIKey: BEWBQJJGUXRXEE-AWNIVKPZSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.4, ALogP 2.52, HBA 7, HBD 2, PSA 71.75, QED 0.58
Compound (SMILES): O=C1N=C(N/N=C/c2ccco2)SC1Cc1ccc(F)cc1
InChIKey: WGLAEYIBRKYEBZ-RQZCQDPDSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 317.35, ALogP 2.58, HBA 5, HBD 1, PSA 66.96, QED 0.7
Compound (SMILES): COc1cc(C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIKey: XEXVAAYADAETLO-CVKSISIWSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 448.48, ALogP 4, HBA 7, HBD 1, PSA 95.45, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)/C=C/Nc2ccccc2C(N)=O)cc1
InChIKey: BLTYUXUZXKIRHQ-ZHACJKMWSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.33, ALogP 2.9, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Br)cc1)c1cccc(NC(=O)c2cccnc2)c1
InChIKey: DCXQSCKMOPHEFF-AFUMVMLFSA-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 437.3, ALogP 4.25, HBA 4, HBD 2, PSA 83.45, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccc(Br)s3)CC2)cc1
InChIKey: QKFHHTXHCKPUBU-UDWIEESQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 485.43, ALogP 2.28, HBA 6, HBD 1, PSA 82.08, QED 0.5
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: BFYMUSALEKIFLX-HYARGMPZSA-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 365.43, ALogP 3.67, HBA 4, HBD 3, PSA 90.79, QED 0.56
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)ccc1O
InChIKey: YLVKKFIIYVRUSM-ZMOGYAJESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.86, ALogP 4.07, HBA 5, HBD 3, PSA 100.02, QED 0.41
Compound (SMILES): C/C(=N\c1cccc(O)c1)c1sc2ccccc2c1O
InChIKey: YCRZBJNIOJZCQY-LICLKQGHSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 283.35, ALogP 4.45, HBA 4, HBD 2, PSA 52.82, QED 0.68
Compound (SMILES): CC1=NNC(=O)C1CC(=O)N/N=C(\C)c1cccs1
InChIKey: ZNFVJZDDTWAXON-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.34, ALogP 1.1, HBA 5, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): Cc1nnc(S)n1/N=C/c1c(O)ccc2ccccc12
InChIKey: LYUPTNYKJLOAKU-OVCLIPMQSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 284.34, ALogP 2.62, HBA 6, HBD 2, PSA 63.3, QED 0.56
Compound (SMILES): COc1ccc(NC(C)C(=O)N/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: GVGGZLAJBLPJMO-LPYMAVHISA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1143 nM (pChEMBL 5.940000057220459)
Descriptors: MW 363.42, ALogP 3.5, HBA 5, HBD 3, PSA 82.95, QED 0.46
Compound (SMILES): COc1ccc(C2CC2/C(C)=N/OC(=O)c2ccc(F)cc2)cc1
InChIKey: JSTWPIVFSOQCCS-CIAFOILYSA-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 327.36, ALogP 4.17, HBA 4, HBD 0, PSA 47.89, QED 0.47
Compound (SMILES): Cc1cc(/N=C/C=C2\N(C)c3ccccc3C2(C)C)n(CCC#N)n1
InChIKey: VYMXUSXHSAITGG-BNSMURIKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.44, ALogP 4.12, HBA 5, HBD 0, PSA 57.21, QED 0.79
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2ccc(C)o2)n1
InChIKey: KKFLWEROVPBRFP-WUXMJOGZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 232.24, ALogP 1.84, HBA 6, HBD 2, PSA 83.54, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2cc3cccc(OC)c3o/c2=N\c2ccc(C(=O)O)cc2)cc1OC
InChIKey: AOZMUCHAVZBQHX-FVDSYPCUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.47, ALogP 4.64, HBA 7, HBD 2, PSA 119.59, QED 0.4
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccc(Cl)cc2Cl)n1
InChIKey: OXXUSKGGXZKEPO-KIBLKLHPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.18, ALogP 5.25, HBA 4, HBD 2, PSA 75.07, QED 0.3
Compound (SMILES): Clc1ccc(/C=N/Nc2nnc(-c3ncc[nH]3)c3ccccc23)cc1
InChIKey: WZDLJIGYZPNFCY-SSDVNMTOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.8, ALogP 4.12, HBA 5, HBD 2, PSA 78.85, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2cccc3ccccc23)cc1
InChIKey: OJCOCTZYGNZWLX-WPWMEQJKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.47, ALogP 4.86, HBA 4, HBD 2, PSA 79.79, QED 0.34
Compound (SMILES): O/N=C/c1ccc(OCc2ccccc2F)c(Cl)c1
InChIKey: XSTRSHVVFZMLFQ-CAOOACKPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.7, ALogP 3.87, HBA 3, HBD 1, PSA 41.82, QED 0.52
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=S)NC(C)C
InChIKey: KDDKTPMPVCPGDF-OVCLIPMQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.39, ALogP 2.68, HBA 2, HBD 3, PSA 52.21, QED 0.46
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCn2cnc3ccccc32)cc1
InChIKey: NEXBEGNBBBAVQC-UDWIEESQSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.37, ALogP 2.59, HBA 5, HBD 1, PSA 68.51, QED 0.56
Compound (SMILES): COc1ccc(O)c(/C=N/Nc2nc3ccccc3[nH]2)c1
InChIKey: UMDHZYQJEOLTLP-CXUHLZMHSA-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 282.3, ALogP 2.72, HBA 5, HBD 3, PSA 82.53, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2cc(OC)c(O)c(OC)c2)CC1
InChIKey: VOTFODZYDPTJJL-KGENOOAVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.44, ALogP 2.57, HBA 7, HBD 1, PSA 66.76, QED 0.79
Compound (SMILES): C=CCNC(=S)N/N=C(\C)c1cc(OC)c(OC)c(OC)c1
InChIKey: YCYPLVIIEHKTCP-LICLKQGHSA-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 = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.42, ALogP 2.09, HBA 5, HBD 2, PSA 64.11, QED 0.35
Compound (SMILES): CCOc1ccc(Oc2c(/C=N/NC(=O)COc3ccccc3OC)c(C)nn2-c2ccccc2)cc1
InChIKey: BFHPGTOGFCOEAS-RDRPBHBLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 500.56, ALogP 4.91, HBA 8, HBD 1, PSA 96.2, QED 0.23
Compound (SMILES): O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1cc(-c2ccccc2)nc2ccccc12
InChIKey: HLFCFFFFSAGQJM-WGAHVHMHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.44, ALogP 5.24, HBA 5, HBD 1, PSA 97.49, QED 0.26
Compound (SMILES): CCOC(=O)Cn1cc(/C=N/NC(=O)c2ccc(C#N)cc2F)c2ccccc21
InChIKey: WGNHDBZSYQCIHE-BHGWPJFGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.39, ALogP 2.98, HBA 6, HBD 1, PSA 96.48, QED 0.4
Compound (SMILES): COc1cccc(C(=O)/N=c2\sc3c(C)ccc(OC)c3n2C)c1
InChIKey: VGRHSQIWYCNVBM-HNENSFHCSA-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 342.42, ALogP 3.31, HBA 5, HBD 0, PSA 52.82, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(/N=C\c2sccc2C)CC1
InChIKey: IOHJZAAGYCWZCT-AQTBWJFISA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 315.44, ALogP 3.22, HBA 5, HBD 0, PSA 28.07, QED 0.81
Compound (SMILES): Br.OCCn1c(-c2ccccc2)cs/c1=N\c1ccccc1
InChIKey: DFLLMOWGDFHJSQ-YBFBCAGJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.39, ALogP 3.44, HBA 4, HBD 1, PSA 37.52, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CCC/C2=N/OC(=O)c1ccccc1OC
InChIKey: JJTMKAVMZRVHFW-JZJYNLBNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.36, ALogP 3.6, HBA 5, HBD 0, PSA 57.12, QED 0.64
Compound (SMILES): O=C(O)c1cccc2c1-c1ccccc1/C2=N\Nc1ccccc1
InChIKey: FAVGPSBLSVEABF-ZBJSNUHESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.34, ALogP 4.23, HBA 3, HBD 2, PSA 61.69, QED 0.56
Compound (SMILES): Oc1cccc(/C=N/n2c(S)nnc2C2CCCCC2)c1
InChIKey: HOMCFZHDRYHTGR-MHWRWJLKSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.4, ALogP 3.2, HBA 6, HBD 2, PSA 63.3, QED 0.68
Compound (SMILES): COc1ccc(CC[n+]2[cH-]/c(=N\C(C)=O)on2)cc1OC
InChIKey: KMOUADCWLYFJQG-CCEZHUSRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.31, ALogP 0.39, HBA 5, HBD 0, PSA 77.8, QED 0.59
Compound (SMILES): Cc1nn(C)c(C)c1/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: XXVQQNOXIJIQAP-KLCRIKRISA-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 498.24, ALogP 4.23, HBA 4, HBD 1, PSA 59.28, QED 0.35
Compound (SMILES): Oc1ccc(/C=N/Nc2cccc(Cl)n2)c(O)c1
InChIKey: QIYMTKJETWAKQJ-VGOFMYFVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.68, ALogP 2.59, HBA 5, HBD 3, PSA 77.74, QED 0.45
Compound (SMILES): N#C/C(=C(/O)CN1CCOCC1)c1nc2ccccc2s1
InChIKey: SRDUICLDGGNLJT-QBFSEMIESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.37, ALogP 2.42, HBA 6, HBD 1, PSA 69.38, QED 0.7
Compound (SMILES): C/C(=N\NC(=S)Nc1ccc(C)c(C)c1)c1ccc(N2CCOCC2)cc1
InChIKey: LHKKRGHSIHBOSH-HAVVHWLPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.53, ALogP 3.85, HBA 4, HBD 2, PSA 48.89, QED 0.48
Compound (SMILES): C=CCO/C(O)=C1\C(C)=Nc2sc(C#N)c(N)c2C1c1ccco1
InChIKey: STUUXVFGLXALOC-SFQUDFHCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.39, ALogP 4.01, HBA 7, HBD 2, PSA 104.77, QED 0.65
Compound (SMILES): Nc1ccc(C(=O)N/N=C/c2cn(Cc3ccccc3F)c3ccccc23)cc1
InChIKey: GLHVUJOFFXVNAO-LGJNPRDNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.43, ALogP 4.17, HBA 4, HBD 2, PSA 72.41, QED 0.31
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1ccc(N2CCOCC2)cc1
InChIKey: HJEJFNWWUNIBLV-HMMYKYKNSA-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 323.4, ALogP 2.68, HBA 4, HBD 1, PSA 53.93, QED 0.7
Compound (SMILES): COc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1
InChIKey: UAZWHAJIINOVKI-VXLYETTFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.85, ALogP 4.01, HBA 6, HBD 0, PSA 44.34, QED 0.51
Compound (SMILES): CS(=O)(=O)N(CC(=O)N/N=C/c1cc2c(cc1Br)OCO2)c1ccccc1Br
InChIKey: HJTGAGYVVDTPLU-DNTJNYDQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 533.2, ALogP 2.86, HBA 6, HBD 1, PSA 97.3, QED 0.46
Compound (SMILES): O=C1C2C(C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1)C1C=CC2C12CC2
InChIKey: BAOWMYTUKUMZDC-DJKKODMXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.34, ALogP 2.13, HBA 5, HBD 0, PSA 92.88, QED 0.28
Compound (SMILES): Clc1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)cc1
InChIKey: VEKHXAVAXLIZJO-GIJQJNRQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.18, ALogP 4.38, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): O=C1CS/C(=N\c2ccc(O)cc2)N1c1ccc(O)cc1
InChIKey: MTOYETQLSOTTPO-NXVVXOECSA-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  51940 nM (pChEMBL 4.283999919891357)
Descriptors: MW 300.34, ALogP 2.87, HBA 5, HBD 2, PSA 73.13, QED 0.89
Compound (SMILES): Clc1ccc(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)cc1
InChIKey: IIOVXUQMCPZOPX-HZHRSRAPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.85, ALogP 5.19, HBA 4, HBD 0, PSA 37.97, QED 0.6
Compound (SMILES): Brc1ccc(-c2nc(N/N=C/c3cccnc3)c3ccccc3n2)cc1
InChIKey: JBUSEXSUGVMELD-YDZHTSKRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.27, ALogP 4.9, HBA 5, HBD 1, PSA 63.06, QED 0.39
Compound (SMILES): C=C(C)CNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: OOWRQOHQMLKBOX-RIYZIHGNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.34, ALogP 1.97, HBA 4, HBD 2, PSA 79.56, QED 0.28
Compound (SMILES): O=C(N/N=C\c1ccc(Cl)s1)c1cccs1
InChIKey: BUGOOFSOJZTYDK-SDQBBNPISA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 270.77, ALogP 3.23, HBA 4, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): COc1ccc(/C=N/Nc2ccccn2)cc1O
InChIKey: OHDMWGYJDZWMQY-OQLLNIDSSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.27, ALogP 2.24, HBA 5, HBD 2, PSA 66.74, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c1
InChIKey: GFKPOHYPSCNWCD-YBFXNURJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.45, ALogP 1.6, HBA 7, HBD 4, PSA 139.53, QED 0.31
Compound (SMILES): Cc1ccc(S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1
InChIKey: ZZXPUJBAUVDSRS-XDOYNYLZSA-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 401.94, ALogP 5.58, HBA 3, HBD 0, PSA 46.5, QED 0.33
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(Br)cc2)c1CSC1=NCCS1
InChIKey: JMNMGSZGHDKKOM-IFRROFPPSA-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 508.39, ALogP 2.09, HBA 12, HBD 2, PSA 149.47, QED 0.38
Compound (SMILES): O=C(CNC(=O)c1ccccc1Br)N/N=C/c1ccc(O)cc1
InChIKey: OKXJTIUTBGSAPL-DJKKODMXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.21, ALogP 2.03, HBA 4, HBD 3, PSA 90.79, QED 0.55
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: MTDUNNNMQVLSSY-XQNSMLJCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.51, ALogP 3.93, HBA 6, HBD 1, PSA 104.91, QED 0.31
Compound (SMILES): C/C(=N/Cc1cccc(Cl)c1)c1nc(-c2ccco2)oc1O
InChIKey: DVBZMFYFRRHLDH-ZDLGFXPLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.74, ALogP 4.3, HBA 5, HBD 1, PSA 71.76, QED 0.73
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2ccc(O)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIKey: HGMFZTJLCFNESY-IUXPMGMMSA-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 = 8422 nM (pChEMBL 5.079999923706055)
Descriptors: MW 374.31, ALogP 2.05, HBA 8, HBD 2, PSA 157.2, QED 0.43
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=C(C#N)C1c1ccco1
InChIKey: ZOODMYWVZVZFRV-DARPEHSRSA-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 483.98, ALogP 5.88, HBA 7, HBD 2, PSA 107.85, QED 0.36
Compound (SMILES): COc1cc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)ccc1O
InChIKey: LJEJOXMBOGSSEP-RCCKNPSSSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 14218.7 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.43, ALogP 3.37, HBA 4, HBD 2, PSA 53.85, QED 0.39
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(C)s2)S/C1=N/c1ccc(OC)cc1
InChIKey: FPGLRERKARMPJL-QLJNEMMGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.52, ALogP 5.08, HBA 5, HBD 0, PSA 41.9, QED 0.69
Compound (SMILES): Br.CC(=O)c1cccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1
InChIKey: KKJYBBABULEAAY-DCXSSQDFSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.6, ALogP 2.66, HBA 8, HBD 1, PSA 101.2, QED 0.52
Compound (SMILES): CCC(=O)N/N=C(\C)CC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: TYNJXYYFQSGBDH-LICLKQGHSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 305.33, ALogP 1.69, HBA 5, HBD 2, PSA 89.02, QED 0.64
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: QEFZPOYHZWCXTJ-LZYBPNLTSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.69, ALogP 2.41, HBA 5, HBD 1, PSA 97.49, QED 0.53
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)c1cccnc1
InChIKey: SVJATTOEWSHGJI-BAGULLTOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 251.29, ALogP 2.51, HBA 3, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): N#CCC(=O)N/N=C/c1ccc(OC2CSC2)cc1
InChIKey: LTDZPRPZBPWHAV-VIZOYTHASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.33, ALogP 1.54, HBA 5, HBD 1, PSA 74.48, QED 0.65
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: QHYGOFOZJQEBAS-RVDMUPIBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.4, ALogP 2.46, HBA 5, HBD 1, PSA 93.18, QED 0.48
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3cccn3C)CC2)c(C)c1
InChIKey: XLHBGFNIAHRYER-XSFVSMFZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 310.45, ALogP 2.79, HBA 4, HBD 0, PSA 23.77, QED 0.81
Compound (SMILES): CCCCCCNc1c([N+](=O)[O-])c(=O)sc2ccccc12
InChIKey: ZRYVPODKLMYDGV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 306.39, ALogP 4.16, HBA 5, HBD 1, PSA 72.24, QED 0.47
Compound (SMILES): Cc1cc(N(C)/N=C/c2ccccc2)nc(-c2ccccc2O)n1
InChIKey: RQNIKNTZZHMMRQ-DEDYPNTBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.38, ALogP 3.63, HBA 5, HBD 1, PSA 61.61, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)C/C(C)=N/NC(=O)C(=O)NC2CCCCC2)c(OC)c1
InChIKey: RKWGAJYWZKFQJW-YDZHTSKRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.47, ALogP 1.97, HBA 6, HBD 3, PSA 118.12, QED 0.36
Compound (SMILES): CC(/C=N/Nc1ncc(C)c(O)n1)=C\c1ccccc1
InChIKey: NTKFSKJLPBZDBC-LQLUBKQVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.32, ALogP 2.99, HBA 5, HBD 2, PSA 70.4, QED 0.66
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2c[nH]nc2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: NHIKNDVPVKSLFG-LSFURLLWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.27, ALogP 4.22, HBA 4, HBD 2, PSA 79.37, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccccn1
InChIKey: BRPAABKVWTVIPX-LICLKQGHSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 273.72, ALogP 2.89, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): Cn1cccc1/C=N/NC(N)=S
InChIKey: SUSIQENTYZSKAW-WEVVVXLNSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 182.25, ALogP 0.19, HBA 3, HBD 2, PSA 55.34, QED 0.39
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(-c3cccs3)nc3ccccc23)ccc1O
InChIKey: QIXNATLPXUBBGJ-YDZHTSKRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.46, ALogP 4.44, HBA 6, HBD 2, PSA 83.81, QED 0.38
Compound (SMILES): Sc1nnc(-c2cccs2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: MTGUYTRWFBBULD-ZMOGYAJESA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 34480 nM (pChEMBL 4.460000038146973)
Descriptors: MW 462.99, ALogP 5.68, HBA 8, HBD 1, PSA 60.89, QED 0.27
Compound (SMILES): C/C(=N\Nc1ccc(C)c(Cl)c1)c1ccncc1
InChIKey: NFYPLDGIQMKKPV-GZTJUZNOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.74, ALogP 3.88, HBA 3, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc[nH]n2)cc1COc1ccc(Cl)cc1Cl
InChIKey: WYQGCAXPUYCWJY-AUEPDCJTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.27, ALogP 4.07, HBA 5, HBD 2, PSA 88.6, QED 0.45
Compound (SMILES): COc1cc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)ccc1O
InChIKey: PHXRQZLBPGBHRB-CVKSISIWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 511.56, ALogP 2.51, HBA 8, HBD 2, PSA 126.76, QED 0.33
Compound (SMILES): Cc1occc1C(=O)N/N=C/C(Br)=C\c1ccccc1
InChIKey: JLHFRTYOQNRVGP-HFRXNJIXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.19, ALogP 3.74, HBA 3, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): CC1(C)CN=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2C1
InChIKey: AYROBRVAGZMEQE-GHXNOFRVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.82, ALogP 2.05, HBA 4, HBD 0, PSA 34.36, QED 0.79
Compound (SMILES): CCn1c(C)cs/c1=N/C(=O)c1ccccc1
InChIKey: QGSJABAKNUXEDA-BUHFOSPRSA-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 246.34, ALogP 2.62, HBA 3, HBD 0, PSA 34.36, QED 0.8