lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Sc1nnc(-c2cccc(Cl)c2)n1/N=C/c1ccc(-c2ccccc2Br)o1
InChIKey: JAFDXOAGWHBGFJ-SSDVNMTOSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 12610 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.76, ALogP 5.79, HBA 6, HBD 1, PSA 56.21, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCCO2
InChIKey: GMADWNPCEACLQD-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.3, ALogP 2.13, HBA 6, HBD 1, PSA 103.06, QED 0.53
Compound (SMILES): Br.CCOC(=O)c1ccc(/N=c2\scc(C)n2CC)cc1
InChIKey: ASYSTZNYVWHDKS-YFKNTREVSA-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 290.39, ALogP 3.29, HBA 5, HBD 0, PSA 43.59, QED 0.81
Compound (SMILES): Cc1ccc(-n2ncc(C#N)c2/N=C/N2CCCCCC2)cc1
InChIKey: NRIDBKMYRRMJJH-XSFVSMFZSA-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 307.4, ALogP 3.59, HBA 4, HBD 0, PSA 57.21, QED 0.64
Compound (SMILES): C/C(=N/NC(=O)c1ccc(C)s1)c1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1
InChIKey: JZZQWWHBWWWTOF-WGARJPEWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.39, ALogP 5.53, HBA 5, HBD 2, PSA 79.79, QED 0.35
Compound (SMILES): CCOC(=O)Cc1csc(N/N=C\c2cccc(Br)c2)n1
InChIKey: FOZXHQJTPSUIEJ-PXNMLYILSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.26, ALogP 3.46, HBA 6, HBD 1, PSA 63.58, QED 0.48
Compound (SMILES): CCCc1nn(-c2nc3ccccc3s2)c(O)c1/C=N/CC(C)C
InChIKey: KHYYSODBEADYEH-YBFXNURJSA-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 342.47, ALogP 4.22, HBA 6, HBD 1, PSA 63.3, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(/C=c2\sc3nnc(-c4ccccc4Cl)n3c2=O)cc1
InChIKey: ACQINELRTJJBKZ-AQTBWJFISA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 190.67 nM (pChEMBL 6.71999979019165)
Descriptors: MW 410.93, ALogP 3.87, HBA 6, HBD 0, PSA 50.5, QED 0.5
Compound (SMILES): Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C3\CC4CC=CC34)cc2)c(Br)c1
InChIKey: FPVBOIBRAJSZDR-LKUDQCMESA-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 504.22, ALogP 5.78, HBA 3, HBD 1, PSA 50.69, QED 0.41
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2ccc(O)cc2)c(C)n1CC(C)C
InChIKey: NJQRJIUOPABASE-VXLYETTFSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.4, ALogP 3.23, HBA 4, HBD 2, PSA 66.62, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(/C=N/n2cnnc2)cc(C(C)(C)C)c1O
InChIKey: FLAUATAHGUNGOJ-AWQFTUOYSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.41, ALogP 3.46, HBA 5, HBD 1, PSA 63.3, QED 0.86
Compound (SMILES): C/C(=N/OCc1ccc(Br)cc1)c1ccccn1
InChIKey: PBNSAAZNKRYIIS-BOPFTXTBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.18, ALogP 3.78, HBA 3, HBD 0, PSA 34.48, QED 0.64
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1ccc(C)o1
InChIKey: XRUVIUMNXHNTRP-LFIBNONCSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 279.41, ALogP 3.11, HBA 3, HBD 2, PSA 49.56, QED 0.51
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1)c1csc(Nc2ccc(C)cc2)n1
InChIKey: IBMOVHOVJBNVIH-MOHJPFBDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.47, ALogP 4.57, HBA 7, HBD 2, PSA 75.61, QED 0.36
Compound (SMILES): C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1cccnc1
InChIKey: LYRHBDYLHIRALJ-NLRVBDNBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.48, ALogP 4.19, HBA 4, HBD 0, PSA 31.73, QED 0.65
Compound (SMILES): CC1=CC(c2ccccc2)=Nc2ccc(C)cc2N1
InChIKey: XNGGBOVUGMQDFI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.33, ALogP 4.45, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(C#N)cc1
InChIKey: ZYNTZECQTZOVFU-DJKKODMXSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 305.17, ALogP 4.1, HBA 4, HBD 1, PSA 61.07, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIKey: GRIIRKDQOYLRDJ-ZBJSNUHESA-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 377.36, ALogP 3.61, HBA 7, HBD 0, PSA 103.92, QED 0.28
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(N)cc1
InChIKey: CRRPSFRXTYVPDC-MHWRWJLKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.29, ALogP 3.01, HBA 5, HBD 2, PSA 93.55, QED 0.39
Compound (SMILES): CCc1ccc(CN/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIKey: SOBZCOXJVNPSBE-VAWYXSNFSA-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 344.25, ALogP 4.5, HBA 2, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2cc(C)n(CC(F)(F)F)c2C)n1
InChIKey: RVOQBGDLSFMEJK-FBCYGCLPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.34, ALogP 3.52, HBA 5, HBD 1, PSA 55.1, QED 0.69
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: DHJHXGUOVSKGMP-MHWRWJLKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.36, ALogP 2.88, HBA 4, HBD 2, PSA 61.69, QED 0.52
Compound (SMILES): Cn1/c(=N/N=C/c2ccccn2)sc2ccccc21
InChIKey: UXZPTGQYQYBVQO-CDEAFOTRSA-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 268.35, ALogP 2.57, HBA 5, HBD 0, PSA 42.54, QED 0.52
Compound (SMILES): C/N=C1/S/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)N1C
InChIKey: NAZRLAPRFAUAEY-NIQTYAIASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.43, ALogP 3.77, HBA 4, HBD 0, PSA 37.6, QED 0.78
Compound (SMILES): CN(C)c1ccc(/C=N/NC(N)=S)cc1[N+](=O)[O-]
InChIKey: CDTMSGWWJJZFEV-WUXMJOGZSA-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 267.31, ALogP 0.83, HBA 5, HBD 2, PSA 96.79, QED 0.36
Compound (SMILES): Cc1cccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)c1
InChIKey: YCOUMGBLPYNIFQ-VIYDEIPASA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.41, ALogP 1.97, HBA 3, HBD 1, PSA 49.93, QED 0.92
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NS(=O)(=O)c1ccccc1
InChIKey: JKCVGIORRWGGEN-GZTJUZNOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.38, ALogP 2.79, HBA 3, HBD 2, PSA 74.32, QED 0.57
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(=O)N/N=C(\C)c2ccc(OC)cc2)sc2c1CCCCC2
InChIKey: HWDHSWJZBUGTCI-AFUMVMLFSA-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 457.55, ALogP 3.68, HBA 7, HBD 2, PSA 106.09, QED 0.23
Compound (SMILES): O=C1C(Cc2ccccc2)S/C(=N/N=C/c2ccco2)N1c1ccccc1
InChIKey: WWJBBAVZMXDREP-YAPJOUOUSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 375.45, ALogP 4.36, HBA 5, HBD 0, PSA 58.17, QED 0.49
Compound (SMILES): S=C(N/N=C1\CCc2ccccc21)NC1CCCCC1
InChIKey: VRWJNKHRIGZIJT-OBGWFSINSA-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 287.43, ALogP 3.13, HBA 2, HBD 2, PSA 36.42, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CO/N=C/c1ccccc1OC(F)F
InChIKey: CUXWXNRROADTOB-ZMOGYAJESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 499.49, ALogP 2.31, HBA 8, HBD 1, PSA 115.76, QED 0.39
Compound (SMILES): O=C(CC1SC(N/N=C/c2c[nH]c3ccccc23)=NC1=O)Nc1ccccc1
InChIKey: ZSMRUORMQGSPKX-WSDLNYQXSA-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 391.46, ALogP 3.12, HBA 5, HBD 3, PSA 98.71, QED 0.46
Compound (SMILES): CCOP(=O)(OCC)/C(=N/OC(=O)c1ccc(OC)cc1)C(N)=O
InChIKey: VKCOKPWIRMBQGJ-DTQAZKPQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.29, ALogP 1.92, HBA 8, HBD 1, PSA 126.51, QED 0.31
Compound (SMILES): COc1cc(/C=N/NC(=O)C(=O)Nc2ccccn2)ccc1O
InChIKey: VVFFGGFTZGIBQJ-RQZCQDPDSA-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  22550 nM (pChEMBL 4.646999835968018)
Descriptors: MW 314.3, ALogP 0.88, HBA 6, HBD 3, PSA 112.91, QED 0.44
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=N/N2CCOCC2)cc1
InChIKey: WKBONCKMQBTCKE-XDJHFCHBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.39, ALogP 3.12, HBA 4, HBD 0, PSA 28.07, QED 0.81
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NKOYTTWZDJNKOM-AFUMVMLFSA-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 431.29, ALogP 4.82, HBA 4, HBD 1, PSA 67.24, QED 0.37
Compound (SMILES): N#C/C(=C(\O)Nc1cccc(Cl)c1)c1nc2ccccc2[nH]1
InChIKey: JZHIXRVDMIFDOU-FOWTUZBSSA-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 310.74, ALogP 4.08, HBA 4, HBD 3, PSA 84.73, QED 0.5
Compound (SMILES): COc1ccc(N(CC(=O)N/N=C/c2cccc3c2OCCO3)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: JDOFGYNUBPZCMU-JVWAILMASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 538.58, ALogP 2.77, HBA 8, HBD 2, PSA 135.63, QED 0.32
Compound (SMILES): CCn1c(/C=N/c2nc3ccccc3n2C)nc2ccccc21
InChIKey: CBQBJICSSJTAOI-XDHOZWIPSA-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 303.37, ALogP 3.69, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc([N+](=O)[O-])c1
InChIKey: PVIZKXRIZWZDEK-GZTJUZNOSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 344.33, ALogP 1.79, HBA 7, HBD 1, PSA 110.21, QED 0.5
Compound (SMILES): O=C(O)c1ccc(N/N=C/C2=Cc3ccccc3OC2)cc1
InChIKey: GYJFZWUZJTXRMN-VCHYOVAHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.31, ALogP 3.26, HBA 4, HBD 2, PSA 70.92, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)C1=NNC(=O)C1C)c1cccs1
InChIKey: MYPKKJSYZZBKSJ-KPKJPENVSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 264.31, ALogP 0.71, HBA 5, HBD 2, PSA 82.92, QED 0.62
Compound (SMILES): CCc1nnc(N/N=C/c2c(Cl)cccc2Cl)n1N
InChIKey: GDYXMEARTCXLFI-GIDUJCDVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.17, ALogP 2.31, HBA 6, HBD 2, PSA 81.12, QED 0.52
Compound (SMILES): CC/C(=C\C(=O)c1ccncc1)Nc1ccc(Br)cc1
InChIKey: TXEWYOZIGKZYNI-SDNWHVSQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.21, ALogP 4.43, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): C(=N/Nc1[nH]cnc2ncnc1-2)\c1cccs1
InChIKey: BGOIFGZUMZRGHS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.28, ALogP 1.81, HBA 6, HBD 2, PSA 78.85, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccc(O)c(O)c3)CC2)cc1
InChIKey: NKBRYAKDSAIRJT-BKUYFWCQSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.5, ALogP 0.86, HBA 7, HBD 3, PSA 122.54, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/c2cccc3c(O)cccc23)ccc1Cl
InChIKey: NNIXUIZSSWVKSX-VXLYETTFSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 46850 nM (pChEMBL 4.329999923706055)
Descriptors: MW 326.74, ALogP 4.86, HBA 4, HBD 1, PSA 75.73, QED 0.42
Compound (SMILES): Cc1ccccc1/C=N/Nc1nc2ccccc2c(=O)n1O
InChIKey: DKTAQMRMCZNXFF-LICLKQGHSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 294.31, ALogP 2.39, HBA 6, HBD 2, PSA 79.51, QED 0.44
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C(C)=C\c2ccco2)nnc1-c1ccccc1
InChIKey: OBVJTZIZWYNKSG-IALJSVHUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.49, ALogP 3.86, HBA 7, HBD 1, PSA 85.31, QED 0.36
Compound (SMILES): Cc1ccc(/C(CSc2nccn2-c2ncc(C(F)(F)F)cc2Cl)=N\O)cc1
InChIKey: WYIJLEQFAWCCIN-MYYYXRDXSA-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 426.85, ALogP 5.22, HBA 6, HBD 1, PSA 63.3, QED 0.26
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CSc2ccccn2)cc1
InChIKey: ACYZPUAPCIDNPP-WOJGMQOQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.41, ALogP 2.39, HBA 5, HBD 1, PSA 57.59, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)cc1
InChIKey: FQLNAYAQEKHXJE-WSDLNYQXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.41, ALogP 3.17, HBA 4, HBD 2, PSA 73.38, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C/c1cc(Br)ccc1O
InChIKey: SKNNPYXYHURHDT-IFRROFPPSA-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 = 2376 nM (pChEMBL 5.619999885559082)
Descriptors: MW 420.22, ALogP 1.76, HBA 6, HBD 3, PSA 109.25, QED 0.5
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C\C=N\NC(=O)c2ccncc2)O1
InChIKey: SWROKIJTBPBNIO-RZUCTFCESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.39, ALogP 3.51, HBA 5, HBD 1, PSA 72.81, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N/N=C/c1ccc(N2CCOCC2)s1
InChIKey: NNFHUIRZUPTECX-XNTDXEJSSA-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 311.41, ALogP 2.44, HBA 6, HBD 1, PSA 63.16, QED 0.69
Compound (SMILES): CC1CCC(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)CC1
InChIKey: AQDJQCKVDFDMRV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 423.56, ALogP 3.95, HBA 5, HBD 3, PSA 87.3, QED 0.59
Compound (SMILES): CCOc1cccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1O
InChIKey: OQQSEIFIYBGENS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.39, ALogP 2.32, HBA 7, HBD 2, PSA 131.13, QED 0.43
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: ZHQFDFNOWCGLLO-RIYZIHGNSA-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 318.25, ALogP 1.79, HBA 7, HBD 1, PSA 140.88, QED 0.49
Compound (SMILES): Cc1ccsc1/C=N/Nc1nc(Cl)c(Cl)cc1Cl
InChIKey: ATZUXYPQKXMKII-PJQLUOCWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.63, ALogP 4.86, HBA 4, HBD 1, PSA 37.28, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc(N/N=C/c3ccccc3[N+](=O)[O-])c3ccccc3n2)cc1
InChIKey: VOJQDEFGADZOJT-OEAKJJBVSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.41, ALogP 4.96, HBA 6, HBD 1, PSA 93.31, QED 0.3
Compound (SMILES): Oc1ccc(/C=N/n2cncn2)cc1O
InChIKey: SKAUVSJLWIQLBR-NYYWCZLTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 204.19, ALogP 0.57, HBA 6, HBD 2, PSA 83.53, QED 0.55
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N/N=C/c2c(OC)ccc3ccccc23)cc1
InChIKey: GZQOXUUFNHJVBL-MTDXEUNCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 503.58, ALogP 4.81, HBA 6, HBD 2, PSA 106.09, QED 0.25
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: WDHALLBDPGWXSU-UFWORHAWSA-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 371.35, ALogP 2.47, HBA 7, HBD 1, PSA 112.29, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2)nc1
InChIKey: DMRDBIFOILHUKV-WOJGMQOQSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.43, ALogP 2.26, HBA 6, HBD 2, PSA 94.89, QED 0.59
Compound (SMILES): COc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O
InChIKey: XNWDIZDSFYAREL-DEDYPNTBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.46, ALogP 2.23, HBA 9, HBD 2, PSA 99, QED 0.58
Compound (SMILES): COc1cc(/C=N/NC(N)=O)cc([N+](=O)[O-])c1O
InChIKey: SCPTZWUKOOHLEG-NYYWCZLTSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.2, ALogP 0.31, HBA 6, HBD 3, PSA 140.08, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2ccccc2)c(O)c1
InChIKey: VKZXHNORZJCJDH-QGOAFFKASA-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 283.38, ALogP 3.68, HBA 4, HBD 2, PSA 47.86, QED 0.63
Compound (SMILES): CCOc1ccccc1/N=C1/SCCCN1C.I
InChIKey: ZJNNFNCGBYMQNU-IERUDJENSA-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 = 22971 nM (pChEMBL 4.639999866485596)
Descriptors: MW 250.37, ALogP 3.14, HBA 3, HBD 0, PSA 24.83, QED 0.82
Compound (SMILES): COc1ccc(/C(C)=N/N2C(=O)c3ccccc3NC2c2ccc(O)c(OC)c2)cc1
InChIKey: DKZHMKMREXNSFR-CVKSISIWSA-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 417.47, ALogP 4.4, HBA 6, HBD 2, PSA 83.39, QED 0.6
Compound (SMILES): CCCCNC(=O)N(O)C1N(/N=C/c2ccccc2O)C(=S)SC1(C)C
InChIKey: LKEJRQHWIYWHOR-YBFXNURJSA-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 396.54, ALogP 3.37, HBA 6, HBD 3, PSA 88.4, QED 0.22
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(/C=N/Nc3ccc(Cl)c(C(=O)O)c3)cc2OC)cc1
InChIKey: ZIKNNCHRZJGBJL-DHRITJCHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 1504 nM (pChEMBL 5.820000171661377)
Descriptors: MW 454.87, ALogP 4.72, HBA 7, HBD 2, PSA 106.45, QED 0.22
Compound (SMILES): C/C(CC1CC(C)(C)OC1=O)=N\NC(N)=S
InChIKey: GVWJKWINDZCJTD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.33, ALogP 0.93, HBA 4, HBD 2, PSA 76.71, QED 0.33
Compound (SMILES): Cl.Nn1cnnc1N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: SNDBUJJWVFFMOR-QPZBGDMRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  10652 nM (pChEMBL 4.9730000495910645)
Descriptors: MW 376.01, ALogP 1.67, HBA 7, HBD 3, PSA 101.35, QED 0.43
Compound (SMILES): CCOc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: UPRJRIMOUHFTKA-UFFVCSGVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.35, ALogP 2.69, HBA 9, HBD 0, PSA 121.74, QED 0.2
Compound (SMILES): O=[N+]([O-])c1cccc(N/N=C/c2ccc(N3CCOCC3)cc2)c1
InChIKey: NNRLZDQFBNPUON-QGOAFFKASA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.36, ALogP 2.88, HBA 6, HBD 1, PSA 80, QED 0.52
Compound (SMILES): COc1cccc(C2C3=C(N=c4s/c(=C\c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)c1OC
InChIKey: NSORTSDKYXPARM-JLPGSUDCSA-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 496.59, ALogP 4.04, HBA 7, HBD 1, PSA 73.05, QED 0.46
Compound (SMILES): Cc1cc(O)ccc1/N=C/c1c(C(F)(F)F)n[nH]c1O
InChIKey: HHIDBKPOXBPKFC-FZSIALSZSA-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 285.23, ALogP 2.9, HBA 4, HBD 3, PSA 81.5, QED 0.74
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1ccc(N2CCCCC2)cc1
InChIKey: PNAZGMAQDPMFIA-LTGZKZEYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.42, ALogP 3.83, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): CCOC(=O)C1CCCN(C/C(O)=C(\C#N)c2nc(-c3ccccc3)cs2)C1
InChIKey: XSXCSYAHZMXMRV-ZPHPHTNESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.5, ALogP 3.88, HBA 7, HBD 1, PSA 86.45, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=S)N/N=C/c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: YHJDAQREFKAHPQ-BUVRLJJBSA-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 455.61, ALogP 3.97, HBA 4, HBD 3, PSA 89.59, QED 0.31
Compound (SMILES): C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C
InChIKey: QSEGVTDFOQPCDJ-FOWTUZBSSA-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 370.43, ALogP 2.06, HBA 7, HBD 1, PSA 114.14, QED 0.47
Compound (SMILES): Nc1ccc(C(=O)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1
InChIKey: OJHNAPMDUGXXLJ-OEAKJJBVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.5, ALogP 2.99, HBA 7, HBD 2, PSA 92.84, QED 0.39
Compound (SMILES): COCCn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21
InChIKey: CZYSUKRIVSHGPN-PNHLSOANSA-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 524.65, ALogP 4.01, HBA 8, HBD 1, PSA 116.64, QED 0.36
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(NC(C)C)s1
InChIKey: QXOQXGKMDORREL-APJXURGLSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.41, ALogP 2.83, HBA 8, HBD 3, PSA 105.68, QED 0.32
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)c1
InChIKey: SWFMZGJYGOOXLG-HMMYKYKNSA-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 393.51, ALogP 2.58, HBA 5, HBD 1, PSA 95.91, QED 0.75
Compound (SMILES): O=C(CCCC(=O)Nc1cccc(Br)c1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: MISVLKVZKXJZGF-RGVLZGJSSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 449.26, ALogP 3.32, HBA 6, HBD 3, PSA 133.93, QED 0.32
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)C(C)(C)C
InChIKey: BTWCGUSSPMYFJJ-MOHJPFBDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 426.47, ALogP 1.95, HBA 8, HBD 0, PSA 104.26, QED 0.46
Compound (SMILES): COc1ccc(/C(C)=N/Nc2nncc3ccccc23)cc1
InChIKey: NGPIFBUOEAGNCR-XDHOZWIPSA-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 292.34, ALogP 3.47, HBA 5, HBD 1, PSA 59.4, QED 0.59
Compound (SMILES): CC(Nc1cccc2ccccc12)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: WIMFHPKYBHCUFP-FYJGNVAPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.39, ALogP 3.7, HBA 5, HBD 2, PSA 96.63, QED 0.4
Compound (SMILES): COc1ccc(OC)c(/N=c2\oc3cc(O)ccc3cc2C(N)=O)c1
InChIKey: KZEADLVWXDALNK-ZZEZOPTASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.34, ALogP 2.49, HBA 6, HBD 2, PSA 107.28, QED 0.76
Compound (SMILES): O=C(Cn1cnc2ccccc21)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: CVPVTYJPTQCEBK-GIJQJNRQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.31, ALogP 2.09, HBA 6, HBD 1, PSA 102.42, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N/N=C/c3ccccc3O)c(C)c2c1
InChIKey: SWMNLIQMLPHHHS-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 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 307.35, ALogP 3.25, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2ccccc2Br)c1O
InChIKey: RSAYOSYNEADMQN-CNHKJKLMSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 364.2, ALogP 2.11, HBA 5, HBD 3, PSA 94.81, QED 0.57
Compound (SMILES): Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=N/NC(=O)c2cc3ccccc3o2)c1C
InChIKey: RCYSCGAQOWEWDJ-DHRITJCHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.45, ALogP 4.61, HBA 5, HBD 2, PSA 96.83, QED 0.37