lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C3\CC4CC=CC34)cc2)c(Br)c1
InChIKey: FPVBOIBRAJSZDR-LKUDQCMESA-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 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: 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 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 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 = 2511.89 nM (pChEMBL 5.599999904632568)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
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: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.41, ALogP 3.11, HBA 3, HBD 2, PSA 49.56, QED 0.51
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(C#N)cc1
InChIKey: DEWQGAJSFOPMMY-FMIVXFBMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.26, ALogP 1.04, HBA 6, HBD 1, PSA 116.97, QED 0.5
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1)c1csc(Nc2ccc(C)cc2)n1
InChIKey: IBMOVHOVJBNVIH-MOHJPFBDSA-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 380.47, ALogP 4.57, HBA 7, HBD 2, PSA 75.61, QED 0.36
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)c1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: QHFSLEHFFFZYPI-ODLFYWEKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.33, ALogP 1.26, HBA 6, HBD 2, PSA 126.59, QED 0.46
Compound (SMILES): CCn1c(/N=C/c2ccccc2O)nc2ccccc21
InChIKey: OXVSOZCLALACOR-GZTJUZNOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.32, ALogP 3.51, HBA 4, HBD 1, PSA 50.41, QED 0.74
Compound (SMILES): C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1cccnc1
InChIKey: LYRHBDYLHIRALJ-NLRVBDNBSA-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 368.48, ALogP 4.19, HBA 4, HBD 0, PSA 31.73, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIKey: FOLNWHHWCUUGDL-OUKQBFOZSA-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 427.48, ALogP 3.91, HBA 7, HBD 2, PSA 110.53, QED 0.41
Compound (SMILES): CC1=CC(c2ccccc2)=Nc2ccc(C)cc2N1
InChIKey: XNGGBOVUGMQDFI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.33, ALogP 4.45, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: YZUSKHUSGAWFIW-RQZCQDPDSA-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 298.3, ALogP 2.19, HBA 5, HBD 1, PSA 69.15, QED 0.69
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(C#N)cc1
InChIKey: ZYNTZECQTZOVFU-DJKKODMXSA-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 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: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
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: 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 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: 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 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.25, ALogP 4.5, HBA 2, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): CCc1ccc(/C(C)=N/Nc2cc(Cl)nc(C)n2)cc1
InChIKey: ZLGNLGBRUHUQRA-VXLYETTFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.78, ALogP 3.84, HBA 4, HBD 1, PSA 50.17, QED 0.53
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 and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 325.34, ALogP 3.52, HBA 5, HBD 1, PSA 55.1, QED 0.69
Compound (SMILES): C/C(=N\OCc1ccccc1)c1c(O)cc(C(C)C)n(-c2ccccc2)c1=O
InChIKey: GLBRNZCSXNFRNY-JJIBRWJFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.46, ALogP 4.61, HBA 5, HBD 1, PSA 63.82, QED 0.5
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: DHJHXGUOVSKGMP-MHWRWJLKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.36, ALogP 2.88, HBA 4, HBD 2, PSA 61.69, QED 0.52
Compound (SMILES): O=C1C(Cc2ccc(Br)cc2)S/C(=N\c2ccccc2)N1c1ccccc1
InChIKey: NUZCHUGEGNDZAV-GYHWCHFESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.36, ALogP 5.83, HBA 3, HBD 0, PSA 32.67, QED 0.51
Compound (SMILES): COc1cc(/C=N/NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: ISMVWHMLQIEOBE-KOEQRZSOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.54, ALogP 2.37, HBA 7, HBD 1, PSA 75.63, QED 0.45
Compound (SMILES): Cn1/c(=N/N=C/c2ccccn2)sc2ccccc21
InChIKey: UXZPTGQYQYBVQO-CDEAFOTRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
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: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 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: 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 = 1995.3 nM (pChEMBL 5.699999809265137)
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: 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 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: 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 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: 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 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: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 87734 nM (pChEMBL 4.059999942779541)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 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: 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 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: 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 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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.3, ALogP 0.88, HBA 6, HBD 3, PSA 112.91, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)C(C)(C)C
InChIKey: WWHDDCBAEVMOEF-CJLVFECKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.53, ALogP 3.78, HBA 5, HBD 1, PSA 88.07, QED 0.55
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=N/N2CCOCC2)cc1
InChIKey: WKBONCKMQBTCKE-XDJHFCHBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
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: 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 = 5011.9 nM (pChEMBL 5.300000190734863)
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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 538.58, ALogP 2.77, HBA 8, HBD 2, PSA 135.63, QED 0.32
Compound (SMILES): O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12
InChIKey: SKJXZIMQIHVMID-VXLYETTFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.34, ALogP 3.47, HBA 4, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): CCn1c(/C=N/c2nc3ccccc3n2C)nc2ccccc21
InChIKey: CBQBJICSSJTAOI-XDHOZWIPSA-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 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: 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 = 8912.5 nM (pChEMBL 5.050000190734863)
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: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.31, ALogP 3.26, HBA 4, HBD 2, PSA 70.92, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccccc1F)c1ccc(COc2ccccc2Cl)o1
InChIKey: MMPFNQWLVPEDRC-SSDVNMTOSA-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 372.78, ALogP 4.42, HBA 4, HBD 1, PSA 63.83, QED 0.51
Compound (SMILES): O=C(Cc1cccs1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: LLFWKVZHOZSLQR-KJWHQMAJSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.35, ALogP 3.01, HBA 5, HBD 1, PSA 84.6, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)C1=NNC(=O)C1C)c1cccs1
InChIKey: MYPKKJSYZZBKSJ-KPKJPENVSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 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: 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 299.17, ALogP 2.31, HBA 6, HBD 2, PSA 81.12, QED 0.52
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/Nc1nc2ccccc2[nH]1
InChIKey: CCVUKAHKCIVZHK-VCHYOVAHSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.36, ALogP 3.03, HBA 6, HBD 2, PSA 80.76, QED 0.54
Compound (SMILES): Cn1ncc(/N=C/c2c(O)ccc3ccccc23)c1C(=O)N1CCOCC1
InChIKey: SNYOUCFSFAASPB-CIAFOILYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.41, ALogP 2.5, HBA 6, HBD 1, PSA 79.95, QED 0.72
Compound (SMILES): CC/C(=C\C(=O)c1ccncc1)Nc1ccc(Br)cc1
InChIKey: TXEWYOZIGKZYNI-SDNWHVSQSA-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 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: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 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: 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 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: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 8760 nM (pChEMBL 5.059999942779541)
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: 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 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: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.85, ALogP 5.22, HBA 6, HBD 1, PSA 63.3, QED 0.26
Compound (SMILES): C/C(Cn1nnc2ccccc21)=N\NC(=O)c1cccc(Br)c1
InChIKey: NTJOWWVSWDLOPZ-WOJGMQOQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.23, ALogP 3, HBA 5, HBD 1, PSA 72.17, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CSc2ccccn2)cc1
InChIKey: ACYZPUAPCIDNPP-WOJGMQOQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 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: 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 335.41, ALogP 3.17, HBA 4, HBD 2, PSA 73.38, QED 0.54
Compound (SMILES): O=C(N/N=C\c1ccc(O)c([N+](=O)[O-])c1)C1COc2ccccc2O1
InChIKey: SCGMXMMBFQDFJD-IUXPMGMMSA-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 343.3, ALogP 1.59, HBA 7, HBD 2, PSA 123.29, QED 0.49
Compound (SMILES): Cc1nnc(SCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)n1-c1ccccc1
InChIKey: DWUQVNSJSQCZJB-MUFRIFMGSA-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 511.59, ALogP 4.81, HBA 8, HBD 1, PSA 89.99, QED 0.18
Compound (SMILES): O=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C/c1cc(Br)ccc1O
InChIKey: SKNNPYXYHURHDT-IFRROFPPSA-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 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: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
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: 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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.41, ALogP 2.44, HBA 6, HBD 1, PSA 63.16, QED 0.69
Compound (SMILES): CCC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/NC(=O)[C@H]1C[C@@H]1c1ccccc1)OCO2
InChIKey: WGVFHQKZJUSOHX-DGVUFRMYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.52, ALogP 3.09, HBA 6, HBD 1, PSA 89.46, QED 0.47
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/NC(=O)c1ccncc1
InChIKey: PENRQAZKYXZDQN-LFVJCYFKSA-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 388.48, ALogP 3.33, HBA 6, HBD 1, PSA 75.41, QED 0.54
Compound (SMILES): CC1CCC(NC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)CC1
InChIKey: AQDJQCKVDFDMRV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 3.95, HBA 5, HBD 3, PSA 87.3, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\c2ccccc2)c2ccncc2)cc1
InChIKey: NHJBBWCEIPXIFA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.36, ALogP 4, HBA 4, HBD 0, PSA 51.55, QED 0.42
Compound (SMILES): CCOc1cccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1O
InChIKey: OQQSEIFIYBGENS-LICLKQGHSA-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 = 3162.3 nM (pChEMBL 5.5)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 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: 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 = 7943.28 nM (pChEMBL 5.099999904632568)
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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.41, ALogP 4.96, HBA 6, HBD 1, PSA 93.31, QED 0.3
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: AVCBRLPBAJRNON-HYARGMPZSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 370.37, ALogP 3.85, HBA 6, HBD 0, PSA 90.39, QED 0.31
Compound (SMILES): COc1cccc2c1OCC/C2=N\NC(=O)COc1ccccc1C
InChIKey: NFAGPNTXRPSVMI-HMMYKYKNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.38, ALogP 2.69, HBA 5, HBD 1, PSA 69.15, QED 0.85
Compound (SMILES): Oc1ccc(/C=N/n2cncn2)cc1O
InChIKey: SKAUVSJLWIQLBR-NYYWCZLTSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 1011 nM (pChEMBL 6)
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: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
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: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: 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 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: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.2, ALogP 0.31, HBA 6, HBD 3, PSA 140.08, QED 0.4
Compound (SMILES): COc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: DVOYPWBNQPJMPJ-KCSSXMTESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 590.66, ALogP 3.64, HBA 8, HBD 2, PSA 139.54, QED 0.18
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2ccccc2)c(O)c1
InChIKey: VKZXHNORZJCJDH-QGOAFFKASA-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 283.38, ALogP 3.68, HBA 4, HBD 2, PSA 47.86, QED 0.63
Compound (SMILES): CCCc1c(C(=O)N/N=C(\C)c2ccc(O)cc2)nnn1-c1nonc1N
InChIKey: HQWUBMYDLWZHHA-GIJQJNRQSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.37, ALogP 1.04, HBA 10, HBD 3, PSA 157.34, QED 0.43
Compound (SMILES): CCOc1ccccc1/N=C1/SCCCN1C.I
InChIKey: ZJNNFNCGBYMQNU-IERUDJENSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: 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 417.47, ALogP 4.4, HBA 6, HBD 2, PSA 83.39, QED 0.6
Compound (SMILES): COc1ccc(CN2C(=O)c3ccccc3C(/C=N\OCc3ccc(C)cc3)C2=O)cc1
InChIKey: LCNDJLGADXGUPA-DICXZTSXSA-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 = 1287 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.49, ALogP 4.47, HBA 5, HBD 0, PSA 68.2, QED 0.32
Compound (SMILES): CCCCNC(=O)N(O)C1N(/N=C/c2ccccc2O)C(=S)SC1(C)C
InChIKey: LKEJRQHWIYWHOR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
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: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
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: 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 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: 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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 376.01, ALogP 1.67, HBA 7, HBD 3, PSA 101.35, QED 0.43
Compound (SMILES): CCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)Nc2ccc(OC)cc2)cc1
InChIKey: CJSCDVGZLMOFLO-ZVHZXABRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.45, ALogP 2.72, HBA 5, HBD 3, PSA 108.89, QED 0.38