lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: OYSNDVMJHSZSPR-OVCLIPMQSA-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 298.26, ALogP 2.09, HBA 7, HBD 0, PSA 103.53, QED 0.42
Compound (SMILES): CC1C(=O)NN=C1C(=O)N/N=C\c1ccc(O)cc1O
InChIKey: AAKUPJTYLNKERK-ACAGNQJTSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.25, ALogP -0.33, HBA 6, HBD 4, PSA 123.38, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(/C=N\NC(N)=O)cc1
InChIKey: XPPDVSPFQAFILG-ZROIWOOFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.3, ALogP 1.53, HBA 3, HBD 2, PSA 70.72, QED 0.6
Compound (SMILES): COc1cc(/C=N/N=C(N)N)ccc1OCc1ccc(Cl)cc1
InChIKey: KYQYSANJUCXXCA-AWQFTUOYSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 332.79, ALogP 2.53, HBA 4, HBD 2, PSA 95.22, QED 0.48
Compound (SMILES): CC1C/C(=N\NC(=S)NCc2ccccc2)CC(C)(C)C1
InChIKey: WKZRFTJVISLDLA-XDJHFCHBSA-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 = 3956 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.48, ALogP 3.85, HBA 2, HBD 2, PSA 36.42, QED 0.66
Compound (SMILES): C/C(=N/NC(=O)c1cc(C2CC2)[nH]n1)c1cccs1
InChIKey: FVWWCDFTUVZMAB-ZSOIEALJSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.35, ALogP 2.5, HBA 4, HBD 2, PSA 70.14, QED 0.66
Compound (SMILES): C(=N/n1cnnc1)\c1ccc(OCc2cccc3ccccc23)cc1
InChIKey: YILAOMXYIHGSSQ-FSJBWODESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 328.38, ALogP 3.89, HBA 5, HBD 0, PSA 52.3, QED 0.52
Compound (SMILES): Cc1ccc(/N=C2\C(Cl)=C(O)OC2OC(=O)c2ccco2)cc1
InChIKey: ZERNBOROPCJJKR-QGOAFFKASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.73, ALogP 3.84, HBA 6, HBD 1, PSA 81.26, QED 0.86
Compound (SMILES): Oc1ccccc1/C=N/Nc1cccc2cccnc12
InChIKey: BWRBMJPTFNQZAH-WOJGMQOQSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 3.39, HBA 4, HBD 2, PSA 57.51, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)cc1C
InChIKey: MEIHUKBZFOHVLG-DHRITJCHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.5, ALogP 4.09, HBA 8, HBD 1, PSA 116.37, QED 0.42
Compound (SMILES): C/N=c1\scc(-c2ccccc2Br)n1/N=C/c1ccc[nH]1
InChIKey: ODAWGKHQYLMFEO-GSICKLFPSA-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 361.27, ALogP 3.72, HBA 4, HBD 1, PSA 45.44, QED 0.69
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc3ccccc3c2)c(O)c1
InChIKey: DPTJJWNFQHUYCX-WOJGMQOQSA-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 = 7532 nM (pChEMBL 5.119999885559082)
Descriptors: MW 278.31, ALogP 3.7, HBA 4, HBD 3, PSA 64.85, QED 0.51
Compound (SMILES): Cc1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)cc1C
InChIKey: TWPHXWSLLFGVKN-XSFVSMFZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.41, ALogP 3.59, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1ccc2c(c1)OCO2
InChIKey: BJJJOZGLCJJBLM-OVCLIPMQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.26, ALogP 2.77, HBA 6, HBD 1, PSA 85.99, QED 0.53
Compound (SMILES): CC(=O)c1sc(N/N=C/c2ccc(C(C)C)cc2)nc1C
InChIKey: MMDPECUCZOLXHS-RQZCQDPDSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.42, ALogP 4.22, HBA 5, HBD 1, PSA 54.35, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)O/N=C/c2c(C)nn(C(C)(C)C)c2C)cc1
InChIKey: YLMACGWFMBYHMC-YBFXNURJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.42, ALogP 3.85, HBA 6, HBD 1, PSA 77.74, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(C)n2c(s/c(=C3\C(=O)Nc4ccccc43)c2=O)=NC1c1ccc(OC)cc1
InChIKey: LXYYKXMVMUWALD-VZCXRCSSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.53, ALogP 2.24, HBA 8, HBD 1, PSA 98.99, QED 0.58
Compound (SMILES): Cc1ccc(N/N=C2\CCS(=O)(=O)c3sccc32)cc1
InChIKey: CLMKLMVYNIEQEY-DTQAZKPQSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 306.41, ALogP 3.05, HBA 5, HBD 1, PSA 58.53, QED 0.87
Compound (SMILES): O=C(N/N=C/c1ccc(F)c(F)c1)c1cc2c(s1)-c1ccccc1CC2
InChIKey: IOHZDORJRGUQQZ-FOKLQQMPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.41, ALogP 4.56, HBA 3, HBD 1, PSA 41.46, QED 0.53
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)N=C(C)/C(=C(/O)OCc1ccc(OC)cc1)C2c1ccc(C)o1
InChIKey: JGLZCHMYOFLXJB-HPNDGRJYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.53, ALogP 4.79, HBA 8, HBD 1, PSA 107.56, QED 0.36
Compound (SMILES): Sc1oc(-c2ccccc2)cc1/C=N/c1ccccc1
InChIKey: MWTLPTNECYVWSO-LDADJPATSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.36, ALogP 4.99, HBA 3, HBD 1, PSA 25.5, QED 0.53
Compound (SMILES): CCSc1ncc(/C=N/Nc2ccc(F)cc2)n1C
InChIKey: ULUURUUCUDPYGK-CXUHLZMHSA-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 278.36, ALogP 3.12, HBA 5, HBD 1, PSA 42.21, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccs2)ccc1OCc1ccccc1
InChIKey: IXUOKBOLUSFYPW-FYJGNVAPSA-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.44, ALogP 4.1, HBA 5, HBD 1, PSA 59.92, QED 0.51
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1
InChIKey: VUKXBMBHHHCPNV-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.4, ALogP 3.37, HBA 6, HBD 2, PSA 92.93, QED 0.28
Compound (SMILES): C(=N/Nc1ncnc2sc3c(c12)CCC3)\c1cccs1
InChIKey: ZWXWUKSQZWXXFY-REZTVBANSA-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 300.41, ALogP 3.69, HBA 6, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): COc1ccccc1-c1nc2s/c(=C\c3cccs3)c(=O)n2n1
InChIKey: PAIVVHXBTVZLGE-LCYFTJDESA-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 341.42, ALogP 2.44, HBA 7, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2[nH]c(C)c(C(=O)N/N=C/c3cccc(OC)c3O)c2C)c1O
InChIKey: VOEWPZDGLNIHGI-KOZSXFMUSA-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 479.49, ALogP 2.59, HBA 8, HBD 5, PSA 157.63, QED 0.25
Compound (SMILES): C(=N/n1cnnc1SCc1ccccc1)\c1ccco1
InChIKey: TUBZLUFJAHTAGC-CXUHLZMHSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 284.34, ALogP 3.05, HBA 6, HBD 0, PSA 56.21, QED 0.53
Compound (SMILES): COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C=N/CCN2CCNCC2)cc1
InChIKey: MRMJWYNIJMJKBG-PCLIKHOPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.5, ALogP 2.49, HBA 9, HBD 2, PSA 118.05, QED 0.31
Compound (SMILES): COc1ccc(/C=N/Nc2nc(O)c3ccccc3n2)cc1
InChIKey: OGMOYJLLORHQOP-LICLKQGHSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.31, ALogP 2.79, HBA 6, HBD 2, PSA 79.63, QED 0.57
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2
InChIKey: IHSBQUNDZINXHS-GIJQJNRQSA-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 332.74, ALogP 3.6, HBA 5, HBD 2, PSA 80.15, QED 0.66
Compound (SMILES): Fc1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)c(F)c1
InChIKey: WUNJROQRQGUTAD-UDWIEESQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 317.34, ALogP 3.25, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1
InChIKey: USKKYSQAEHTQLC-CPNJWEJPSA-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 307.4, ALogP 3.86, HBA 4, HBD 2, PSA 56.31, QED 0.54
Compound (SMILES): COC(=O)c1c(/N=C/N(C)C)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2
InChIKey: LIPWCRFXAHYZJZ-PGGKNCGUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17647 nM (pChEMBL 4.75)
Descriptors: MW 446.88, ALogP 4.39, HBA 6, HBD 0, PSA 58.03, QED 0.4
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(Nc2cccc(C)c2C)s1
InChIKey: KCTQJNVXQHSSCM-XKPIDOGLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.48, ALogP 4.37, HBA 8, HBD 3, PSA 105.68, QED 0.31
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1cccs1
InChIKey: BWUDWSULOHFXOD-DEDYPNTBSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.42, ALogP 4.09, HBA 4, HBD 1, PSA 50.69, QED 0.54
Compound (SMILES): Cn1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c2ccccc21
InChIKey: JDAHHJSINQSHNT-LSHDLFTRSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.46, ALogP 3.71, HBA 6, HBD 0, PSA 52.18, QED 0.51
Compound (SMILES): COC(=O)c1sccc1N/N=C/c1ccc(OC)c(OC)c1OC
InChIKey: HLZCVWKSAAAGTN-RQZCQDPDSA-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 350.4, ALogP 3.01, HBA 8, HBD 1, PSA 78.38, QED 0.47
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)cc1
InChIKey: PGQMQDSZESCWBO-PCLIKHOPSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.47, ALogP 4.11, HBA 5, HBD 2, PSA 89.02, QED 0.43
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc3ccccc3cc2O)ccc1OCCN1CCCCC1
InChIKey: NPYRKPWGQDDCRN-OVVQPSECSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.54, ALogP 4.18, HBA 6, HBD 2, PSA 83.39, QED 0.4
Compound (SMILES): CCOc1ccc(-c2nnc(-c3snc(-c4ccc(F)cc4)c3/N=C/N(C)C)o2)cc1
InChIKey: NPXOZHHKGNGJQB-ZMOGYAJESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.5, ALogP 5.29, HBA 7, HBD 0, PSA 76.64, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)o2)cc1
InChIKey: PVWWZPFUWTYRBC-AFUMVMLFSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 548.42, ALogP 3.8, HBA 7, HBD 1, PSA 118.28, QED 0.25
Compound (SMILES): COc1ccccc1/C=C\C=N\n1c(S)nnc1-c1ccc(Cl)cc1Cl
InChIKey: AGLSTAVNMVELAE-LERQAXIQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.31, ALogP 5.1, HBA 6, HBD 1, PSA 52.3, QED 0.47
Compound (SMILES): Cc1cc(O)ccc1N/C=C1\CCCC1=O
InChIKey: QXIVNFQRTMMDGH-CSKARUKUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 217.27, ALogP 2.75, HBA 3, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): Oc1ccc(/N=C/C=C/c2ccc(Br)cc2)cc1-c1nc2ccccc2s1
InChIKey: PVZCVHBQXAGIBJ-CGIFWJFOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.35, ALogP 6.85, HBA 4, HBD 1, PSA 45.48, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1ccc(F)cc1F
InChIKey: DLGDBRNRJKRPIO-DJKKODMXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.3, ALogP 4.2, HBA 2, HBD 2, PSA 40.18, QED 0.55
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccc(Br)cc2)[nH]n1
InChIKey: SVKUNVZAXRPXJN-LSHDLFTRSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 506.15, ALogP 4.23, HBA 5, HBD 2, PSA 96.44, QED 0.23
Compound (SMILES): CC(/C=C/c1ccc(O)cc1)=N/O
InChIKey: AOIRAUWUJSIHDZ-HKBOBWAKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 177.2, ALogP 2.26, HBA 3, HBD 2, PSA 52.82, QED 0.41
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1COc1ccc(F)cc1F
InChIKey: LHJJKHZYZRLOBV-YLKCYHHESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 515.73, ALogP 5.25, HBA 6, HBD 2, PSA 98.83, QED 0.25
Compound (SMILES): Cc1ccc(/C=c2/sc3n(c2=O)CCCN=3)o1
InChIKey: GUXRQFHISNGRJE-JXMROGBWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 248.31, ALogP 0.66, HBA 5, HBD 0, PSA 47.5, QED 0.74
Compound (SMILES): CN(C)/C=N/c1nc2ccc3c(c2s1)CCCC3
InChIKey: AVOUJRWMHHYDNP-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 259.38, ALogP 3.4, HBA 3, HBD 0, PSA 28.49, QED 0.61
Compound (SMILES): Oc1c(/C=N/Cc2ccc(F)cc2)[nH]c2ccc(Br)c(Cl)c12
InChIKey: KEKAYJQYDICWPA-DNTJNYDQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.63, ALogP 5.05, HBA 2, HBD 2, PSA 48.38, QED 0.61
Compound (SMILES): CC(/C=N/NC(=O)c1cccs1)=C\c1ccco1
InChIKey: MKNGRJXQFNVLER-CNVSOXPZSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 260.32, ALogP 3.16, HBA 4, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): CCn1ncc(/C=N\NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIKey: AWGRCCCILXISOE-WGARJPEWSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 14820 nM (pChEMBL 4.829999923706055)
Descriptors: MW 413.53, ALogP 4.6, HBA 5, HBD 1, PSA 64.21, QED 0.37
Compound (SMILES): Cc1oc(/N=C/c2c(O)ccc3ccccc23)c(C#N)c1C
InChIKey: UVBLBJBYHJFOCM-KEBDBYFISA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 290.32, ALogP 4.38, HBA 4, HBD 1, PSA 69.52, QED 0.71
Compound (SMILES): C/C(=N/NC(=O)c1ccccc1)C(=O)O
InChIKey: MPSXVYIPEZYZCR-XFFZJAGNSA-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 206.2, ALogP 0.88, HBA 3, HBD 2, PSA 78.76, QED 0.57
Compound (SMILES): Fc1ccc(N/N=C/C=C/c2ccccc2)c(F)c1
InChIKey: QYWLVYZVXVHABE-UOMISXDJSA-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 258.27, ALogP 4.08, HBA 2, HBD 1, PSA 24.39, QED 0.65
Compound (SMILES): COc1cccc(/C=N/Nc2[nH]cnc3c4cc(C)ccc4nc2-3)c1OC
InChIKey: SDRSGGPDAMZASS-AUEPDCJTSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 361.41, ALogP 3.83, HBA 6, HBD 2, PSA 84.42, QED 0.42
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cccc2cc[nH]c12
InChIKey: CKCOVVRZIBGGEZ-CXUHLZMHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.33, ALogP 2.99, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: YUWHHJMWMQNBJL-CCVNUDIWSA-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 516.49, ALogP 2.88, HBA 11, HBD 1, PSA 125.65, QED 0.15
Compound (SMILES): C(=N/n1cnnc1)\c1cn(-c2cccs2)nc1-c1ccccc1
InChIKey: SKOANANDXYLZNX-DJKKODMXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.38, ALogP 3.07, HBA 7, HBD 0, PSA 60.89, QED 0.54
Compound (SMILES): CN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C/c4ccco4)c3=O)=NC12c1ccccc1
InChIKey: DKVFGXRFHOVIDM-CAPFRKAQSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.54, ALogP 2.21, HBA 7, HBD 1, PSA 83.08, QED 0.5
Compound (SMILES): CC(/C=N/NC(=O)c1ccc(Br)cc1)=C\c1ccccc1
InChIKey: LJOZANQOUBSLBE-SZFRVYISSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  28500 nM (pChEMBL 4.545000076293945)
Descriptors: MW 343.22, ALogP 4.27, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): CC1CCCC(/C=N/c2ccccc2C(=O)O)=C1O
InChIKey: XOFSAXRUSJTTMT-CXUHLZMHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.31, ALogP 3.72, HBA 3, HBD 2, PSA 69.89, QED 0.81
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2
InChIKey: FXGPZKOMGUCXQE-GIJQJNRQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.37, ALogP 3.53, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2cccc(Cl)c2)cc1
InChIKey: DDFXDCRIPWXMCJ-LICLKQGHSA-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 304.8, ALogP 3.83, HBA 3, HBD 1, PSA 41.46, QED 0.53
Compound (SMILES): CCCCc1[nH]nc2c1/C(=N/O)CC(c1ccccc1)C2
InChIKey: CISOEJCXHMYFBI-CAPFRKAQSA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 283.38, ALogP 3.66, HBA 3, HBD 2, PSA 61.27, QED 0.66
Compound (SMILES): CCC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccc1OC
InChIKey: BFCLPUDDRHUDRX-FYJGNVAPSA-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 350.37, ALogP 4.42, HBA 6, HBD 0, PSA 73.92, QED 0.49
Compound (SMILES): O=S(=O)(N/N=C\C=C\c1ccccc1)c1ccc(Br)cc1
InChIKey: PHCSNSQVABGBHK-RPECDIRHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.25, ALogP 3.43, HBA 3, HBD 1, PSA 58.53, QED 0.65
Compound (SMILES): Cc1ccc(O)c(/C=N/c2ccc3[nH]ncc3c2)c1
InChIKey: PLLHHFLQNCPMER-LZYBPNLTSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  27700 nM (pChEMBL 4.558000087738037)
Descriptors: MW 251.29, ALogP 3.33, HBA 3, HBD 2, PSA 61.27, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)c(C)c1
InChIKey: UUPJZXYNLSMDMJ-JLPGSUDCSA-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 = 1581.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.51, ALogP 3.47, HBA 6, HBD 1, PSA 105.14, QED 0.69
Compound (SMILES): CCOc1cc(/C=N/n2cnnc2)c(Br)cc1O
InChIKey: AMTSJWSKNYMYHU-PJQLUOCWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.14, ALogP 2.03, HBA 6, HBD 1, PSA 72.53, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cccn2-c2ccc(Cl)cc2)cc1
InChIKey: ZBVFPIZLWPNZRY-DEDYPNTBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.87, ALogP 3.75, HBA 4, HBD 1, PSA 63.46, QED 0.55
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(OC)c1O
InChIKey: BUOJJJZNCZSFTM-RQZCQDPDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.33, ALogP 2.73, HBA 6, HBD 3, PSA 91.76, QED 0.5
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=O)CC1C(=O)NN=C1C
InChIKey: YRQAWKYBFVCKKB-CAOOACKPSA-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 348.36, ALogP 0.67, HBA 7, HBD 2, PSA 110.61, QED 0.56
Compound (SMILES): Cc1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(Cc3ccco3)c2=O)s1
InChIKey: HZGNJFVUZQYUIV-LWONHAKGSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.54, ALogP 2.05, HBA 7, HBD 0, PSA 79.24, QED 0.64
Compound (SMILES): Cc1c(/N=C/c2ccco2)n(Cc2ccccc2)c2ccccc12
InChIKey: JTONHBSNAOKVHG-HYARGMPZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.39, ALogP 5.34, HBA 3, HBD 0, PSA 30.43, QED 0.47
Compound (SMILES): Cc1ccc(/C=N/NC(=S)N2CCOCC2)cc1
InChIKey: VBGYHNXBLKXTPC-GXDHUFHOSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 263.37, ALogP 1.54, HBA 3, HBD 1, PSA 36.86, QED 0.5
Compound (SMILES): COc1ccccc1C/N=C/c1[nH]c2ccc(Br)c(Cl)c2c1O
InChIKey: IBAFUMXKTUYCJJ-AWQFTUOYSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 393.67, ALogP 4.92, HBA 3, HBD 2, PSA 57.61, QED 0.62
Compound (SMILES): Cc1cccc(NC(=S)N/N=C2/CCCCc3ccccc32)c1
InChIKey: JIODEUBRLZTWKM-UZYVYHOESA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 323.46, ALogP 4.41, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)cc1OC
InChIKey: AXCHCFGWZTZGNO-OEAKJJBVSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.59, ALogP 4.06, HBA 8, HBD 1, PSA 93.12, QED 0.39
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: OYSNDVMJHSZSPR-OVCLIPMQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.26, ALogP 2.09, HBA 7, HBD 0, PSA 103.53, QED 0.42
Compound (SMILES): CC1C(=O)NN=C1C(=O)N/N=C\c1ccc(O)cc1O
InChIKey: AAKUPJTYLNKERK-ACAGNQJTSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 276.25, ALogP -0.33, HBA 6, HBD 4, PSA 123.38, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(/C=N\NC(N)=O)cc1
InChIKey: XPPDVSPFQAFILG-ZROIWOOFSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  50700 nM (pChEMBL 4.295000076293945)
Descriptors: MW 234.3, ALogP 1.53, HBA 3, HBD 2, PSA 70.72, QED 0.6
Compound (SMILES): COc1cc(/C=N/N=C(N)N)ccc1OCc1ccc(Cl)cc1
InChIKey: KYQYSANJUCXXCA-AWQFTUOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 13170 nM (pChEMBL 4.880000114440918)
Descriptors: MW 332.79, ALogP 2.53, HBA 4, HBD 2, PSA 95.22, QED 0.48
Compound (SMILES): C/C(=N/NC(=O)c1cc(C2CC2)[nH]n1)c1cccs1
InChIKey: FVWWCDFTUVZMAB-ZSOIEALJSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.35, ALogP 2.5, HBA 4, HBD 2, PSA 70.14, QED 0.66
Compound (SMILES): C(=N/n1cnnc1)\c1ccc(OCc2cccc3ccccc23)cc1
InChIKey: YILAOMXYIHGSSQ-FSJBWODESA-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 328.38, ALogP 3.89, HBA 5, HBD 0, PSA 52.3, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)cc1C
InChIKey: MEIHUKBZFOHVLG-DHRITJCHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.5, ALogP 4.09, HBA 8, HBD 1, PSA 116.37, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1ccc2c(c1)OCO2
InChIKey: BJJJOZGLCJJBLM-OVCLIPMQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.26, ALogP 2.77, HBA 6, HBD 1, PSA 85.99, QED 0.53
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)N=C(C)/C(=C(/O)OCc1ccc(OC)cc1)C2c1ccc(C)o1
InChIKey: JGLZCHMYOFLXJB-HPNDGRJYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.53, ALogP 4.79, HBA 8, HBD 1, PSA 107.56, QED 0.36
Compound (SMILES): Sc1oc(-c2ccccc2)cc1/C=N/c1ccccc1
InChIKey: MWTLPTNECYVWSO-LDADJPATSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 279.36, ALogP 4.99, HBA 3, HBD 1, PSA 25.5, QED 0.53
Compound (SMILES): CCSc1ncc(/C=N/Nc2ccc(F)cc2)n1C
InChIKey: ULUURUUCUDPYGK-CXUHLZMHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.36, ALogP 3.12, HBA 5, HBD 1, PSA 42.21, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccs2)ccc1OCc1ccccc1
InChIKey: IXUOKBOLUSFYPW-FYJGNVAPSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.44, ALogP 4.1, HBA 5, HBD 1, PSA 59.92, QED 0.51
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1
InChIKey: VUKXBMBHHHCPNV-YDZHTSKRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.4, ALogP 3.37, HBA 6, HBD 2, PSA 92.93, QED 0.28