lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N/N=C1\SCC(=O)N1c1ccccc1)c1ccc(C)cc1
InChIKey: IHSDVRXKPJEAJV-WNUSOHNRSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 323.42, ALogP 3.86, HBA 4, HBD 0, PSA 45.03, QED 0.64
Compound (SMILES): CC/N=C1\SC(CC(N)=O)C(=O)N1CC
InChIKey: CHKBMLRREXZXGI-LUAWRHEFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 229.31, ALogP 0.2, HBA 4, HBD 1, PSA 75.76, QED 0.75
Compound (SMILES): CSc1ccccc1NC(=S)N/N=C/c1cccn1Cc1ccc(F)cc1
InChIKey: HMUKSXKBOICTII-LPYMAVHISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 398.53, ALogP 4.72, HBA 4, HBD 2, PSA 41.35, QED 0.27
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCC(=O)/N=c2\sc3ccccc3n2C)CC1
InChIKey: IPPICVQUJGDJOR-ZZEZOPTASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.56, ALogP 1.7, HBA 7, HBD 0, PSA 84.21, QED 0.71
Compound (SMILES): CN1/C(=C\C=N\c2ccc3ccccc3c2)C(C)(C)c2ccccc21
InChIKey: HJJBIQNOJRERBX-ZKBXAQDQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.44, ALogP 5.85, HBA 2, HBD 0, PSA 15.6, QED 0.54
Compound (SMILES): Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N/NC(=O)Cn2nnnc2N)o1
InChIKey: BENNNZWIYSFIIK-CNHKJKLMSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.36, ALogP 1.19, HBA 10, HBD 2, PSA 167.36, QED 0.36
Compound (SMILES): C=CCn1/c(=N/C(=O)C2CC2)sc2cc(NC(C)=O)ccc21
InChIKey: WSDSCFYYVQNFLZ-VLGSPTGOSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.4, ALogP 2.68, HBA 4, HBD 1, PSA 63.46, QED 0.88
Compound (SMILES): COc1cc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)ccc1O
InChIKey: ZDPBCSLGSZHFPA-BKUYFWCQSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  7570 nM (pChEMBL 5.120999813079834)
Descriptors: MW 355.39, ALogP 1.6, HBA 5, HBD 3, PSA 100.02, QED 0.38
Compound (SMILES): C#CCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: CGXGAKBPJMRNNP-CYVLTUHYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 446.36, ALogP 3.09, HBA 6, HBD 1, PSA 94.52, QED 0.63
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cc(C)[nH]n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: GKONRWIZVYDHGN-WSDLNYQXSA-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 437.41, ALogP 3.01, HBA 8, HBD 2, PSA 148.81, QED 0.18
Compound (SMILES): CC1(C)OC(C)(C)C(/C=N/c2ccccc2)=C1O
InChIKey: XXKMNQNUPUQDHY-MHWRWJLKSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 245.32, ALogP 3.79, HBA 3, HBD 1, PSA 41.82, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3c(Cl)cnn3C)cc2)cc1
InChIKey: HEFJRHHOZHXLLO-SRZZPIQSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.89, ALogP 2.91, HBA 7, HBD 1, PSA 102.65, QED 0.37
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)N/N=C/c1c(Cl)cccc1Cl
InChIKey: YFTSRVCVNUNVEV-DNTJNYDQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 8303 nM (pChEMBL 5.079999923706055)
Descriptors: MW 387.72, ALogP 5.03, HBA 3, HBD 1, PSA 41.46, QED 0.56
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2(O)c3ccccc3-c3ccccc32)o1
InChIKey: VUAWESSAODXOEF-CIAFOILYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.36, ALogP 2.95, HBA 4, HBD 2, PSA 74.83, QED 0.57
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1
InChIKey: RNQZRJGCTGSZGV-LVZFUZTISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.45, ALogP 3.72, HBA 6, HBD 1, PSA 81.01, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)COc1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIKey: RXSLRXJDUVCDFT-XNTDXEJSSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.32, ALogP 2.51, HBA 5, HBD 1, PSA 93.83, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)OC(C)(C)C
InChIKey: LTOCPHPUJIDJNN-VCHYOVAHSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.81, ALogP 3.69, HBA 5, HBD 1, PSA 68.51, QED 0.69
Compound (SMILES): COc1cc(/C=N/N=C(/N)c2nonc2N)cc(Br)c1OCc1ccccc1C
InChIKey: SRUOOXMQYNVKRL-NUGSKGIGSA-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 459.3, ALogP 3.05, HBA 8, HBD 2, PSA 134.14, QED 0.32
Compound (SMILES): Cc1ccc(/C=N/c2sc3c(c2C#N)CCC3)s1
InChIKey: ZRPHFROSTQNOPF-LZYBPNLTSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: PUBCHEM_BIOASSAY: Alpha-synuclein ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 54676.4 nM (pChEMBL 4.260000228881836)
Descriptors: MW 272.4, ALogP 4.23, HBA 4, HBD 0, PSA 36.15, QED 0.75
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(O)c1/C=N/c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: QWRAMKVPNGCSJQ-CIAFOILYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.45, ALogP 3.03, HBA 6, HBD 1, PSA 87.79, QED 0.66
Compound (SMILES): C/C(=N/OCO/N=C(\C)c1ccccc1)c1ccccc1
InChIKey: PPLAOTVRDZHHLS-KPNKYRRCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.34, ALogP 3.83, HBA 4, HBD 0, PSA 43.18, QED 0.35
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIKey: URUZKICNQGUEFN-SRZZPIQSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.26, ALogP 4.22, HBA 6, HBD 1, PSA 103.06, QED 0.28
Compound (SMILES): C/C(=N/OCC(=O)Nc1ccc(C)cc1C)c1cccs1
InChIKey: RJQJUIVHZLZHMC-AQTBWJFISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.4, ALogP 3.74, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): C/C(=N\Nc1nnc(Cl)c2ccccc12)c1cccnc1
InChIKey: NTYDXVMONNGYDK-VCHYOVAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.75, ALogP 3.51, HBA 5, HBD 1, PSA 63.06, QED 0.59
Compound (SMILES): Cc1c(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: BIKSSCIMZPXPMW-ZVHZXABRSA-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 391.86, ALogP 5.15, HBA 5, HBD 0, PSA 52.43, QED 0.45
Compound (SMILES): COc1cccc(/C=N/n2cnc3cc(C)c(C)cc32)c1OC
InChIKey: YNXFQZZIHUBKIZ-KEBDBYFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.37, ALogP 3.55, HBA 5, HBD 0, PSA 48.64, QED 0.69
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1
InChIKey: ZAGYRXCHJNKGDS-YBFXNURJSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.35, ALogP 2.64, HBA 6, HBD 2, PSA 87.71, QED 0.57
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C\c1cccc(Cl)c1
InChIKey: LOXPFEJHTVKAIQ-PXNMLYILSA-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.75, ALogP 1.69, HBA 4, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccncc2)o1
InChIKey: VLWYTXKYVPKTBI-OVCLIPMQSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.33, ALogP 2.41, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): O=C(O/N=C1\C(=O)N(c2ccccc2)c2ccccc21)C1CC1
InChIKey: KQJYRGUCGGJASS-MNDPQUGUSA-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 306.32, ALogP 3.02, HBA 4, HBD 0, PSA 58.97, QED 0.65
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIKey: PFHUNSHZYULGJL-NUGSKGIGSA-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 422.7, ALogP 4.36, HBA 5, HBD 1, PSA 72.17, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N/N=C\C=C\c1ccc2c(c1)OCO2
InChIKey: NPWNJBYIYDACEO-VJSUNBITSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.32, ALogP 2.94, HBA 5, HBD 1, PSA 69.15, QED 0.69
Compound (SMILES): C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)C1
InChIKey: ZPUPGQSMGFZRIV-KNTRCKAVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.52, ALogP 2.07, HBA 4, HBD 0, PSA 87.12, QED 0.57
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)C(=O)NCc2cccnc2)c1
InChIKey: GKPNDVSGXALYOS-RGVLZGJSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.36, ALogP 0.87, HBA 6, HBD 2, PSA 101.91, QED 0.46
Compound (SMILES): Cc1sc(/N=C/c2ccccc2O)c(C#N)c1C
InChIKey: YTDLXGRSRDVSKQ-LZYBPNLTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 256.33, ALogP 3.69, HBA 4, HBD 1, PSA 56.38, QED 0.83
Compound (SMILES): COC(=O)C1=C(C)N=C2CC(c3ccc(OC)cc3)C(C(=O)OC)C(O)=C2C1c1ccccn1
InChIKey: MLKDIKHDPCFZKG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.5, ALogP 3.86, HBA 8, HBD 1, PSA 107.31, QED 0.67
Compound (SMILES): COc1ccccc1/N=C(\C)C1=C(O)SCC1=O
InChIKey: HXBVOODYKGDVCZ-RIYZIHGNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.32, ALogP 2.87, HBA 5, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N/NC(=O)CNc2ccc(C)cc2C)C1
InChIKey: QVVXTDDLTKDPGI-ZBJSNUHESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.46, ALogP 4.12, HBA 3, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): CN(/N=C/c1ccc(Br)o1)C1=NS(=O)(=O)c2ccccc21
InChIKey: XEJJWUOFCRVCBE-OVCLIPMQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.21, ALogP 2.46, HBA 5, HBD 0, PSA 75.24, QED 0.6
Compound (SMILES): COC(=O)c1ccc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc1
InChIKey: DRKJCKMXAOHFGA-JCMHNJIXSA-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 351.45, ALogP 2.93, HBA 5, HBD 0, PSA 45.14, QED 0.61
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: YLDWEHIXIVHXFW-QLBRXNFHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 497.49, ALogP 4.42, HBA 9, HBD 2, PSA 166.07, QED 0.24
Compound (SMILES): C=CCO/C(O)=C1\C(C)=Nc2nc3ccccc3n2C1c1ccncc1
InChIKey: WMDIWCFWNIZQGL-HTXNQAPBSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 4.1, HBA 6, HBD 1, PSA 72.53, QED 0.57
Compound (SMILES): CCc1ccccc1N/N=C(/C)c1c(O)cc(C)oc1=O
InChIKey: FCHMZRHAOHUABF-BOPFTXTBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.33, ALogP 3.05, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)CC2S/C(=N\S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)c1
InChIKey: GEMODPPJYICMKM-LCUIJRPUSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 495.58, ALogP 3.92, HBA 6, HBD 1, PSA 105.14, QED 0.53
Compound (SMILES): C/C(=N\c1ccc(C)c(C)c1)C1=C(O)SCC1=O
InChIKey: ZKOKFDVONHJPRO-XNTDXEJSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 261.35, ALogP 3.48, HBA 4, HBD 1, PSA 49.66, QED 0.83
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c1
InChIKey: GGPILWYCLXYGIM-DJKKODMXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.35, ALogP 2.88, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)COc3c(C)cccc3C)c2)cc1
InChIKey: YMVADLKWDLGEFH-CYRBGHQMSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.51, ALogP 4.46, HBA 6, HBD 1, PSA 86.22, QED 0.17
Compound (SMILES): CCN(CC)c1ccc(C(=O)N/N=C(\C)c2ccc(O)cc2)cc1
InChIKey: HFECGJUKVOVOJL-XSFVSMFZSA-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 325.41, ALogP 3.39, HBA 4, HBD 2, PSA 64.93, QED 0.63
Compound (SMILES): Brc1ccc(/C=N/Nc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: KDYHZNKSGGEUMH-AUEPDCJTSA-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 407.28, ALogP 4.08, HBA 6, HBD 1, PSA 67.99, QED 0.4
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)/N=C2/C=CC(=O)c3ccccc32)cc1
InChIKey: KBUVHVRMEGICBK-ZZEZOPTASA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.42, ALogP 3.74, HBA 3, HBD 0, PSA 63.57, QED 0.86
Compound (SMILES): CO/C(O)=C1/C(C)=NC(=S)NC1/C=C/c1ccccc1
InChIKey: WJZVIZSWRZBRTF-TVYJSOOXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.37, ALogP 2.83, HBA 3, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)c1
InChIKey: IVLZKOIWYRHCFO-JVWAILMASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.54, ALogP 4.32, HBA 5, HBD 1, PSA 88.07, QED 0.34
Compound (SMILES): Cn1cccc1/C=N/NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: CQGYKGGYYJMTGT-WOJGMQOQSA-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 285.39, ALogP 2.69, HBA 3, HBD 1, PSA 46.39, QED 0.67
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N/NC(=O)COc2ccccc2Cl)C1
InChIKey: BHZKSIOCAKZNTM-CAPFRKAQSA-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 332.83, ALogP 4.12, HBA 3, HBD 1, PSA 50.69, QED 0.65
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CCCCCNC(=O)c2ccccc2)cc1
InChIKey: KODSGWYGMDDZRS-JJIBRWJFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.49, ALogP 3.19, HBA 4, HBD 2, PSA 73.8, QED 0.38
Compound (SMILES): CO/N=C(/CNC(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
InChIKey: AITUALPDYRTPLB-HKWRFOASSA-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 337.21, ALogP 3.77, HBA 3, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): Clc1ss/c(=N\c2ccccn2)c1Cl
InChIKey: RRGKLDYMLXTTEX-WQLSENKSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): COc1ccc2cc(C(N)=O)/c(=N/c3ccccc3)oc2c1
InChIKey: OFQBVHWSWBTCOR-ZPHPHTNESA-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 > 9997 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 2.77, HBA 4, HBD 1, PSA 77.82, QED 0.81
Compound (SMILES): CCOc1cc(/C=N/n2cnnc2)cc(Br)c1O
InChIKey: JXFDBLZYQDOQSY-PJQLUOCWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.14, ALogP 2.03, HBA 6, HBD 1, PSA 72.53, QED 0.88
Compound (SMILES): CCCCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccccc1N)C2
InChIKey: DAWPWBBLOZTGJZ-RELWKKBWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.49, ALogP 1.79, HBA 5, HBD 2, PSA 73.96, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(C)cc(N/N=C/c3ccc(O)cc3)n2)cc1
InChIKey: UEKOJIRGMNYPMZ-UDWIEESQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.46, ALogP 3.05, HBA 7, HBD 3, PSA 116.57, QED 0.43
Compound (SMILES): C=CCn1c(C)cs/c1=N\c1ccc(C(C)=O)cc1
InChIKey: WNWSSDJVOBAXCC-NXVVXOECSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.37, ALogP 3.48, HBA 4, HBD 0, PSA 34.36, QED 0.62
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c1OS(=O)(=O)c1ccc(C)cc1
InChIKey: PSMJDXRGOWZDJE-OEAKJJBVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 469.48, ALogP 3.44, HBA 8, HBD 1, PSA 137.2, QED 0.23
Compound (SMILES): COc1cc(/C=N/Nc2cccc(C)c2)ccc1OC(=O)c1cccs1
InChIKey: MJIWNXMFHZHVGO-FYJGNVAPSA-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 366.44, ALogP 4.73, HBA 6, HBD 1, PSA 59.92, QED 0.3
Compound (SMILES): C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1
InChIKey: QVZFZRUFDHPYPT-FGBVKBMJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.47, ALogP 4.14, HBA 9, HBD 1, PSA 132.21, QED 0.24
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccco1
InChIKey: AMQPGZFGSMCRGT-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.3, ALogP 3.01, HBA 5, HBD 1, PSA 80.63, QED 0.59
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: RWZPUDLRAYCTBL-OEAKJJBVSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.41, ALogP 3.62, HBA 6, HBD 2, PSA 122.93, QED 0.34
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: KCJHHTSHELKVNF-QOCHGBHMSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 495.99, ALogP 3.13, HBA 8, HBD 1, PSA 120.82, QED 0.44
Compound (SMILES): CN(/N=C/c1cccnc1)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl
InChIKey: UPACXSBRYIBGJM-LSFURLLWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 17867.63 nM (pChEMBL 4.75)
Descriptors: MW 392.22, ALogP 3.54, HBA 6, HBD 0, PSA 63.38, QED 0.5
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/C=C/c1ccccc1
InChIKey: JFUYITAUOUIGLI-CIOYMBLNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.42, ALogP 3.69, HBA 6, HBD 1, PSA 52.3, QED 0.55
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C1c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc12
InChIKey: MSWDIZISCNFYAT-HEHNFIMWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 426.45, ALogP 4.12, HBA 7, HBD 1, PSA 119.1, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Oc2cc(/C=N/NC(N)=S)ccc2OC)cc1
InChIKey: RYQZPSFCFDJCQK-VXLYETTFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.41, ALogP 2.09, HBA 6, HBD 2, PSA 95.17, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccc(C)o3)CC2)cc1
InChIKey: ZAQAAKGACAJNIP-DEDYPNTBSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 404.49, ALogP 1.35, HBA 6, HBD 1, PSA 95.22, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)N/N=C/c3ccccc3)s2)cc1
InChIKey: DKQYXBKSHXQCGT-UDWIEESQSA-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 414.51, ALogP 3.32, HBA 6, HBD 2, PSA 100.52, QED 0.48
Compound (SMILES): COc1cc(/C=N/NC(=O)COc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccco1
InChIKey: HDAWUERQDQYPAA-WSDLNYQXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.38, ALogP 2.94, HBA 9, HBD 1, PSA 142.5, QED 0.18
Compound (SMILES): COc1ccccc1NC1=CC(=O)CC(c2ccccc2)C1
InChIKey: KWCKRCWVFQQXOI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.37, ALogP 4.14, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): NC(=S)N/N=C/c1coc2c(ccc3ccccc32)c1=O
InChIKey: NFWPXEKNBCSDFN-REZTVBANSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 24603.37 nM (pChEMBL 4.610000133514404)
Descriptors: MW 297.34, ALogP 2.11, HBA 4, HBD 2, PSA 80.62, QED 0.33
Compound (SMILES): Nc1ccc(C(=O)N/N=C/c2ccccc2)cc1
InChIKey: SIIYIFFQXBUHDX-MHWRWJLKSA-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 239.28, ALogP 2.03, HBA 3, HBD 2, PSA 67.48, QED 0.49
Compound (SMILES): CC/C(C)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIKey: BGTBWWSYVHHJNU-CIAFOILYSA-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 354.41, ALogP 1.86, HBA 7, HBD 2, PSA 97.07, QED 0.52
Compound (SMILES): CCCCCC1CC1C(=O)N/N=C/c1ccc(N(C)C)cc1
InChIKey: HJUUUGDRRUIJBR-CPNJWEJPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.43, ALogP 3.42, HBA 3, HBD 1, PSA 44.7, QED 0.45
Compound (SMILES): Cc1ccccc1-c1nnc2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n12
InChIKey: PLLRUVZPXMMGJS-ATVHPVEESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.46, ALogP 2.74, HBA 6, HBD 0, PSA 50.5, QED 0.56
Compound (SMILES): Cc1cccc(/N=C/C=C2OC(C)(C)C(C)(C)O2)c1
InChIKey: NZCGKUQFRUXAGS-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.35, ALogP 4.14, HBA 3, HBD 0, PSA 30.82, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(/C(C)=N/NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1OC
InChIKey: RPPYDTRCQQWEJF-CVKSISIWSA-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 462.46, ALogP 4.02, HBA 7, HBD 2, PSA 132.16, QED 0.3
Compound (SMILES): CCOc1ccc(Cl)cc1/C=N/O
InChIKey: SZQSNXQHMPOTLI-IZZDOVSWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 199.64, ALogP 2.55, HBA 3, HBD 1, PSA 41.82, QED 0.46
Compound (SMILES): CN1CCN(/C=N/c2nc3ccccc3nc2N2CCCC2)CC1
InChIKey: ZERTYQHUJSLEBI-XMHGGMMESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.43, ALogP 2.14, HBA 5, HBD 0, PSA 47.86, QED 0.64
Compound (SMILES): N#CCCN/N=C(/Cc1nc2ccccc2[nH]1)c1cccc(Cl)c1
InChIKey: SMRMBHUPPVUBPK-ULJHMMPZSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 337.81, ALogP 3.67, HBA 4, HBD 2, PSA 76.86, QED 0.41
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cccc(OC(=O)c3ccco3)c2)[nH]n1
InChIKey: UFLDJWQXONMZOY-VCHYOVAHSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.32, ALogP 2.29, HBA 6, HBD 2, PSA 109.58, QED 0.32
Compound (SMILES): C/C(=N/Nc1ccc(F)cc1)c1ccc(Cl)s1
InChIKey: VHCWRPWRDICZKI-NVNXTCNLSA-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 268.74, ALogP 4.38, HBA 3, HBD 1, PSA 24.39, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/N1CCN(c2ccccn2)CC1
InChIKey: PURCLPLAJBDPSN-QGOAFFKASA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 311.35, ALogP 2.15, HBA 6, HBD 0, PSA 74.87, QED 0.49
Compound (SMILES): CCCCO/C(O)=C1\C(C)=Nc2nnnn2C1c1ccc(OC)c(OC)c1OC
InChIKey: NCJPBPLNYBLBPD-NBVRZTHBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 403.44, ALogP 2.98, HBA 10, HBD 1, PSA 113.11, QED 0.53
Compound (SMILES): COC(=O)c1sccc1-c1ccc(/C=N/OCc2c(Cl)cccc2Cl)o1
InChIKey: MDENLERQLJBEOG-ZVBGSRNCSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.28, ALogP 5.65, HBA 6, HBD 0, PSA 61.03, QED 0.3
Compound (SMILES): CC1(C)CC(O)=C(C(=S)Nc2ccc(F)cc2)/C(=N/CCN2CCOCC2)C1
InChIKey: YPSWYOSHXRUZEE-HAVVHWLPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.54, ALogP 3.97, HBA 5, HBD 2, PSA 57.09, QED 0.73
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3ccccc3)ccc21
InChIKey: XKHSWYNYZXJJHD-XDHOZWIPSA-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 306.37, ALogP 3.13, HBA 4, HBD 1, PSA 59.28, QED 0.59