lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/Sc1ccccc1)c1ccc(Cl)cc1
InChIKey: KCFBJWDCLGKMSZ-ZHACJKMWSA-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 274.77, ALogP 4.83, HBA 2, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)c2cnc3cc4c(cc3c2S(=O)(=O)c2ccccc2)OCCO4)cc1
InChIKey: OJBZUEUAQQWDJV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.5, ALogP 4.38, HBA 6, HBD 0, PSA 82.56, QED 0.43
Compound (SMILES): CC(C)N1CC2=C(OC(N)=C(C#N)C2c2cccnc2)/C(=C/c2cccnc2)C1
InChIKey: ZJCHLIOEUWOQSJ-GIJQJNRQSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.47, ALogP 3.35, HBA 6, HBD 1, PSA 88.06, QED 0.87
Compound (SMILES): Cc1ccc(CN(C)C(=O)c2cc(COc3ccc(F)cc3Cl)on2)o1
InChIKey: BWZIZNPFAOXEEK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.79, ALogP 4.22, HBA 5, HBD 0, PSA 68.71, QED 0.64
Compound (SMILES): Cc1cc(C)nc(NN=C2CCCC2)n1
InChIKey: OCRVOBVJJREMDZ-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 204.28, ALogP 2.44, HBA 4, HBD 1, PSA 50.17, QED 0.75
Compound (SMILES): COC(=O)N(c1ccccc1)P1(=S)OCCO1
InChIKey: WKWZHIHNTHACQQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 273.25, ALogP 2.53, HBA 5, HBD 0, PSA 48, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N(CCCN2CCN(CC)CC2)Cc2cccs2)cc1
InChIKey: UDFMQZYEQSHYMP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 474.7, ALogP 4.15, HBA 6, HBD 1, PSA 48.05, QED 0.41
Compound (SMILES): O=C(Cn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc21)NC1CCCC1
InChIKey: IHBFOUZRTQBFID-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.59, ALogP 3.77, HBA 5, HBD 1, PSA 67.23, QED 0.58
Compound (SMILES): COCCN(CCOC)c1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: WEIOKHLIOSZENK-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 361.83, ALogP 2.57, HBA 7, HBD 0, PSA 65.3, QED 0.61
Compound (SMILES): Cc1nc2nc(O)c3c(n2n1)N=C1CC(C)(C)CC(O)=C1C3c1ccccc1
InChIKey: DQMIBJDNMXJXIA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.43, ALogP 3.99, HBA 7, HBD 2, PSA 95.9, QED 0.67
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(Sc2nnc(-c3cccs3)o2)c2ccccc2)c1
InChIKey: LGIFHGBAMCQMJP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.55, ALogP 5.89, HBA 6, HBD 1, PSA 68.02, QED 0.39
Compound (SMILES): CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1
InChIKey: DZIALMJGWGUREU-OJJQZRKESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.49, ALogP 3.36, HBA 7, HBD 0, PSA 96.35, QED 0.25
Compound (SMILES): CCCOc1ccc(C2C(C(=O)OC)=CN(CCOC)C=C2C(=O)OC)cc1
InChIKey: XKSZUJVLXLFQJO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 389.45, ALogP 2.63, HBA 7, HBD 0, PSA 74.3, QED 0.6
Compound (SMILES): COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccs2)c1C
InChIKey: NTQQGKVQLCZFSI-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.55, ALogP 2.39, HBA 8, HBD 2, PSA 112.17, QED 0.47
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: OOISZMUONVEBLA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.56, ALogP 3.96, HBA 5, HBD 0, PSA 70.16, QED 0.49
Compound (SMILES): Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O
InChIKey: KGZUHYIHYBDNLC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.4, ALogP 3.1, HBA 5, HBD 2, PSA 93.28, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1OC
InChIKey: CGUMHEXMMYNLKM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.55, ALogP 4.4, HBA 9, HBD 1, PSA 91.41, QED 0.37
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SCC(=O)O)=C(C#N)C1c1ccco1
InChIKey: BSVGRWQJZLARDX-SSZFMOIBSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.38, ALogP 3.2, HBA 7, HBD 2, PSA 116.05, QED 0.76
Compound (SMILES): CC(NC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)C(C)(C)C
InChIKey: JWUACHIPJWCTHH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.83, ALogP 4.63, HBA 4, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(C)Cc2cccc(Cl)c2Cl)c1
InChIKey: KJGFWZJWDOUVJU-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 13854 nM (pChEMBL 4.860000133514404)
Descriptors: MW 439.3, ALogP 3.64, HBA 6, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1
InChIKey: FHNOQNOHPRYWQX-RMKNXTFCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.38, ALogP 2, HBA 4, HBD 3, PSA 109.49, QED 0.59
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccnc2)c1
InChIKey: UOFHLAGBKBBFMM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 315.4, ALogP 3, HBA 4, HBD 2, PSA 63.25, QED 0.85
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1
InChIKey: JHMUGNOCEPLDSC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.33, ALogP 4.31, HBA 5, HBD 1, PSA 102.45, QED 0.42
Compound (SMILES): Clc1ccc(-c2nnnn2-c2ccc(Cl)c(Cl)c2)cc1Cl
InChIKey: YXHPXFQFVVHCME-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 360.03, ALogP 4.94, HBA 4, HBD 0, PSA 43.6, QED 0.65
Compound (SMILES): CC(=O)C(Sc1nc(N2CCOCC2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1
InChIKey: HDVCYGFIRPUSDM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.54, ALogP 1.23, HBA 10, HBD 1, PSA 109.78, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1
InChIKey: LZSXHSUAHXJGMD-OUKQBFOZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 347.44, ALogP 5.2, HBA 3, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(C)c3C)C2=O)c1
InChIKey: FUWWUGSWWBLLEW-YVLHZVERSA-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 383.47, ALogP 3.63, HBA 5, HBD 1, PSA 71.41, QED 0.82
Compound (SMILES): c1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2cccnc2)nc1
InChIKey: WVNFNWLEDGDRRB-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 405.5, ALogP 4.9, HBA 4, HBD 1, PSA 49.74, QED 0.46
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cc(-c2cccnc2)nc1N
InChIKey: IHXZLFVZXDEAEP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 1198 nM (pChEMBL 5.920000076293945)
Descriptors: MW 351.21, ALogP 4.03, HBA 4, HBD 1, PSA 75.59, QED 0.76
Compound (SMILES): N#CC1=C(N)N2C(=C(C#N)C1c1ccc(Br)cc1)Nc1ccccc12
InChIKey: MTSKAOKUDRLMGT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.24, ALogP 3.91, HBA 5, HBD 2, PSA 88.87, QED 0.77
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)C1CCCN21
InChIKey: YYORRJITCJDTKB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 246.27, ALogP 1.39, HBA 4, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(F)cc1
InChIKey: YOWLCFYLPASUQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.32, ALogP 2.57, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): Cc1ccc(OCCCn2c(=O)sc3ccccc32)cc1
InChIKey: KTYNPDOZYJXRTL-UHFFFAOYSA-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 299.4, ALogP 3.84, HBA 4, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): N#Cc1ccccc1Cn1cc(C(=O)c2cccs2)c2ccccc21
InChIKey: UWGRSYSEKCDLNK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.42, ALogP 4.85, HBA 4, HBD 0, PSA 45.79, QED 0.5
Compound (SMILES): CC(C)CNC(=O)c1cccc(C(=O)NCC(C)C)c1
InChIKey: MEQFJPJEIKNDHL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 276.38, ALogP 2.46, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): OC(CSc1c(Cl)cccc1Cl)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: YYILJCASTDQTHM-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 415.36, ALogP 4.41, HBA 4, HBD 1, PSA 26.71, QED 0.71
Compound (SMILES): CCCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: FGYXNWMTULXIRN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.57, ALogP 1.41, HBA 10, HBD 1, PSA 103.39, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)N(Cc1ccccc1)c1ccccn1
InChIKey: RZLFPIFZSOGVCH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.39, ALogP 4.33, HBA 3, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)n1
InChIKey: QBJGPSUBFYSVCP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.46, ALogP 3.17, HBA 9, HBD 1, PSA 107.21, QED 0.44
Compound (SMILES): O=C(CSc1nnnn1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: INGPGMNGYHDWKP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.5, ALogP 1.85, HBA 8, HBD 0, PSA 97.36, QED 0.7
Compound (SMILES): O=C(NC1CC1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: NMEUISSPDVDMBJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.34, ALogP 3.2, HBA 3, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: YFHMEHGGLJWWGN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.44, ALogP 4.38, HBA 3, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): Cc1nnc(SCc2ccc(C(=O)c3ccc(Cl)cc3)o2)n1-c1ccccc1
InChIKey: PMUFZQFGXVQWPX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.9, ALogP 5.35, HBA 6, HBD 0, PSA 60.92, QED 0.32
Compound (SMILES): CSc1cccc(NC(S)=NN(C)C)c1
InChIKey: JSKOILIRFYTSGV-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.38, ALogP 2.58, HBA 3, HBD 2, PSA 27.63, QED 0.28
Compound (SMILES): FC(F)(F)c1cccc(C[n+]2c3n(c4ccc(C(F)(F)F)cc42)CCCCC3)c1.[Cl-]
InChIKey: USBOYZAEMQKGOO-UHFFFAOYSA-M
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 = 12956 nM (pChEMBL 4.889999866485596)
Descriptors: MW 413.39, ALogP 5.74, HBA 1, HBD 0, PSA 8.81, QED 0.37
Compound (SMILES): CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)/C=C/c1ccco1
InChIKey: GVBRIVXINDONBP-SOFGYWHQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.26, ALogP 4.48, HBA 3, HBD 1, PSA 62.55, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: JDGFSBXMSNOFJV-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 346.21, ALogP 5.81, HBA 2, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): CCOc1ccc(OCC(=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: ZMTCZJOHCRHWEN-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.33, ALogP 3.16, HBA 6, HBD 1, PSA 85.97, QED 0.69
Compound (SMILES): Cc1cc(O)nc(SCc2cccc(Br)c2)n1
InChIKey: FSGZDKXYEMCSOQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.2, ALogP 3.55, HBA 4, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2ccccc2)cc1
InChIKey: TYKMHYMNYAVQKP-XQNSMLJCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.5, ALogP 5.07, HBA 4, HBD 1, PSA 70.71, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)N3CCCC3)c(C)o2)cc1
InChIKey: INABJUVMYHYIDX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.45, ALogP 2.53, HBA 5, HBD 0, PSA 78.63, QED 0.74
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3CC=CCC3C(=O)O)CC2)cc1
InChIKey: SPHPJUVESOWRIY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 447.54, ALogP 3.56, HBA 4, HBD 2, PSA 89.95, QED 0.68
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)c(C)c1
InChIKey: RQTQDKBPEQFMOJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.53, ALogP 4.73, HBA 4, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1
InChIKey: LBCLZVSOCABZQO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 478.6, ALogP 2.44, HBA 6, HBD 2, PSA 125.01, QED 0.66
Compound (SMILES): CCOC(=O)C(NC(=O)Nc1ccc(O)cc1)(c1ccccc1)C(F)(F)F
InChIKey: XNQRDTCMTZHLJL-UHFFFAOYSA-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.34, ALogP 3.53, HBA 4, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)N3CCN(c4cccc(Cl)c4)CC3)cc12
InChIKey: IOHBDARTKISNEN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 495.1, ALogP 4.47, HBA 5, HBD 1, PSA 37.88, QED 0.54
Compound (SMILES): Cc1csc(NC(=O)c2ccoc2C)n1
InChIKey: OGQPXXQSTQREPA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 222.27, ALogP 2.61, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): Cn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n3ccccc3nc21
InChIKey: KOILERLDQNKZTC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.38, ALogP 1.2, HBA 7, HBD 1, PSA 86.22, QED 0.55
Compound (SMILES): COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc([N+](=O)[O-])c1O
InChIKey: CTESQEDXBDQVGC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.36, ALogP 2.66, HBA 6, HBD 3, PSA 130.8, QED 0.54
Compound (SMILES): CC(=O)N/C=C1\C(=O)N(C)C(=O)C(C#N)=C1C
InChIKey: XYZRGYBLHRIRTC-UITAMQMPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 233.23, ALogP -0.15, HBA 4, HBD 1, PSA 90.27, QED 0.5
Compound (SMILES): Cc1cc(C)c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2n1
InChIKey: OUGDVSYSNSYHDR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 281.31, ALogP 1.75, HBA 4, HBD 1, PSA 67.75, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)Cc1csc(N=C(S)Nc2ccccc2)n1
InChIKey: MTPBIYCXUSZVHH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.51, ALogP 4.36, HBA 5, HBD 3, PSA 75.61, QED 0.33
Compound (SMILES): CCC(C(=O)NCCC[C@H]1CN2C(=NC[C@@H]2C2CCCCC2)N1CCc1cccc(C)c1)c1ccccc1
InChIKey: MNBCGEBWVWJMKL-GAGJGVLVSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  168 nM (pChEMBL 6.775000095367432)
Descriptors: MW 514.76, ALogP 5.93, HBA 4, HBD 1, PSA 47.94, QED 0.38
Compound (SMILES): Cc1ccc(COC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIKey: FXKRQYKONNVOFD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.34, ALogP 2.6, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1ccccc1)Cc1ccco1
InChIKey: DYYNFEFKNVBOOC-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 407.54, ALogP 4.87, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): CCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1CC
InChIKey: IBPRYPKGRNWZNQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.43, ALogP 2.36, HBA 9, HBD 1, PSA 99.88, QED 0.45
Compound (SMILES): S=C(Nc1ccccc1Cl)N1CCN(Cc2ccccc2)CC1
InChIKey: MRLQSZGFQNBNAF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.9, ALogP 3.85, HBA 2, HBD 1, PSA 18.51, QED 0.85
Compound (SMILES): CCCn1c(N=C(S)Nc2ccccc2)nc2ccccc21
InChIKey: KTDQBYXWPBWQGR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.43, ALogP 4.48, HBA 3, HBD 2, PSA 42.21, QED 0.42
Compound (SMILES): CCN(CCN(C)C)C(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O
InChIKey: ZYDBIQZHYSKTRC-UHFFFAOYSA-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 409.49, ALogP 1.89, HBA 6, HBD 2, PSA 89.95, QED 0.59
Compound (SMILES): CCOc1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(Cc3ccccn3)C2=S)cc1
InChIKey: CJTGHKJZCBBSGG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.55, ALogP 4.15, HBA 5, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): Cl.O=C(CNCC1CCCO1)Nc1ccccc1-n1cccc1
InChIKey: HRIGCYHTUZFJQU-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.37, ALogP 2.18, HBA 4, HBD 2, PSA 55.29, QED 0.86
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3nc(-c4cccs4)cc(C(F)(F)F)c3C#N)C2=O)cc1
InChIKey: NYYJPVICOURSGX-UHFFFAOYSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.53, ALogP 5.52, HBA 7, HBD 0, PSA 83.29, QED 0.41
Compound (SMILES): COc1ccccc1-n1cnc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21
InChIKey: JOPKGCBRCAKMAU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.34, ALogP 4.6, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccccc2[N+](=O)[O-])c(Br)c1
InChIKey: DJZRETXIKQRSOA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.18, ALogP 3.68, HBA 4, HBD 1, PSA 81.47, QED 0.65
Compound (SMILES): CCn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccccc1
InChIKey: HXHMFOCQKVNKSX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.9, ALogP 4.86, HBA 5, HBD 1, PSA 42.74, QED 0.61
Compound (SMILES): CCOc1c(O)ccc(C2NC(=O)NC(C)=C2C(=O)OC)c1[N+](=O)[O-]
InChIKey: RGHVIEKNOWIWMT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 351.32, ALogP 1.5, HBA 7, HBD 3, PSA 140.03, QED 0.41
Compound (SMILES): CN(C)c1ccc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)cc1
InChIKey: PNCFCEUAEBGJQO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.41, ALogP 2.35, HBA 6, HBD 1, PSA 71.64, QED 0.61
Compound (SMILES): Cc1cc(CN(C)C(=O)c2cc(COc3ccc(F)cc3Cl)on2)n[nH]1
InChIKey: TUFSQKMXDTXLJS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 378.79, ALogP 3.35, HBA 5, HBD 1, PSA 84.25, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1
InChIKey: NNZBVWVIKGFXTQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 354.41, ALogP 2.18, HBA 5, HBD 0, PSA 51.24, QED 0.85
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4cccs4)o3)c2C)cc1
InChIKey: JLYSXIINKUKSSB-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 425.54, ALogP 5.19, HBA 8, HBD 0, PSA 70.15, QED 0.3
Compound (SMILES): COc1cc(OC)cc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)c1
InChIKey: FPSXUFWBKQYDAA-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 441.55, ALogP 4.67, HBA 7, HBD 0, PSA 77.69, QED 0.47
Compound (SMILES): Cc1ccc(-n2cc(CN3CCC(O)(c4ccccn4)CC3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: AIUYBISEZVZGCT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.54, ALogP 4.87, HBA 5, HBD 1, PSA 54.18, QED 0.48
Compound (SMILES): CCNc1nc(N)c(C(=C(C#N)C#N)c2ccccc2)s1
InChIKey: UPSVKSUEPUIPCI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.37, ALogP 3.01, HBA 6, HBD 2, PSA 98.52, QED 0.84
Compound (SMILES): COC(=O)Nc1c(-c2ccccc2)nc2ccc(C)cn12
InChIKey: IPVVISINZFBWEG-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.32, ALogP 3.49, HBA 4, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Cl.Fc1ccc(CCNCc2cccc(Cl)c2)cc1
InChIKey: DUUHBHXTHQMETK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.74, ALogP 3.81, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): O=C(CCCc1nc(-c2ccccc2Cl)no1)NC1CCCC1
InChIKey: GHGKDXIKDAEWDX-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 13594 nM (pChEMBL 4.869999885559082)
Descriptors: MW 333.82, ALogP 3.77, HBA 4, HBD 1, PSA 68.02, QED 0.87
Compound (SMILES): COc1ccc2c(CC(=O)Nc3ncc(C)s3)coc2c1
InChIKey: WXGRKEASCLMXFS-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  1113 nM (pChEMBL 5.953999996185303)
Descriptors: MW 302.36, ALogP 3.39, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Cc1cc(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)n(-c2ccccc2)n1
InChIKey: CFGFKGXGORLUDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.95, ALogP 3.39, HBA 5, HBD 1, PSA 53.4, QED 0.66
Compound (SMILES): CC1CC(C)CN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)C1
InChIKey: VPBKLTLIXOEQMP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.6, ALogP 4.05, HBA 6, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: DTHUYRKJCWKLQM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.86, ALogP 4.51, HBA 4, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): CCOc1ccc2nc(SC3CC(=O)N(c4ccc(C)cc4)C3=O)sc2c1
InChIKey: JEFFSWBJQQLALZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.51, ALogP 4.43, HBA 6, HBD 0, PSA 59.5, QED 0.6