lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc([N+](=O)[O-])c(-c2ccc(/C=N/n3cnnc3)o2)cc1Cl
InChIKey: IQCQDNUBVULXSU-NGYBGAFCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.72, ALogP 3.29, HBA 7, HBD 0, PSA 99.35, QED 0.41
Compound (SMILES): CCCCO/C(O)=C1\C(C)=Nc2ncnn2C1c1ccc(OC)c(OC)c1OC
InChIKey: YVYZZAMTDDBQFW-XDJHFCHBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.45, ALogP 3.59, HBA 9, HBD 1, PSA 100.22, QED 0.53
Compound (SMILES): C/C(=N/NC(=O)c1ccccn1)c1ccco1
InChIKey: RIALSAWSDNZIDK-ZROIWOOFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 229.24, ALogP 1.83, HBA 4, HBD 1, PSA 67.49, QED 0.64
Compound (SMILES): O=C(O)CC/C(=N\Nc1ccccc1[N+](=O)[O-])c1cccs1
InChIKey: TZHMCCRLYFCKON-LFIBNONCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.34, ALogP 3.34, HBA 6, HBD 2, PSA 104.83, QED 0.46
Compound (SMILES): Cc1ccn2c(C(=O)N/N=C\c3ccc4c(c3)OCO4)c(C)nc2c1
InChIKey: GNMIDVDCWVJHHY-OCKHKDLRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.35, ALogP 2.44, HBA 6, HBD 1, PSA 77.22, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)O/N=C1\CCCCC1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: VDHSTQYYHUDJEI-HEHNFIMWSA-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 398.38, ALogP 4.77, HBA 7, HBD 1, PSA 136.97, QED 0.44
Compound (SMILES): Cc1nn(C)cc1/C=N/NC(=O)c1sc2ccccc2c1Cl
InChIKey: XJHHGVFXENYMIW-REZTVBANSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.82, ALogP 3.36, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccccc3)[nH]n2)o1
InChIKey: QTLOIYGRYWJXDZ-CEGJKDKLSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.35, ALogP 3.41, HBA 4, HBD 2, PSA 83.28, QED 0.56
Compound (SMILES): CN1/C(=C\C=N\NC(=O)c2ccccc2Br)C(C)(C)c2ccccc21
InChIKey: AHHYRYPJQFSHMQ-MYECPZRPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.3, ALogP 4.48, HBA 3, HBD 1, PSA 44.7, QED 0.61
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccc(O)cc2)=C(O)C1
InChIKey: VDOKZEVVGOOGLK-CXUHLZMHSA-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  16990 nM (pChEMBL 4.769999980926514)
Descriptors: MW 259.31, ALogP 3.3, HBA 4, HBD 2, PSA 69.89, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(C)o2)cc1
InChIKey: REXJVZVJKKBNNS-OVCLIPMQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.23, ALogP 2.97, HBA 4, HBD 1, PSA 71.67, QED 0.68
Compound (SMILES): O=C(O)c1cccc(NC(=S)N/N=C/c2cccnc2)c1
InChIKey: YUMZFSFRHQDXAG-CXUHLZMHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.34, ALogP 2.1, HBA 4, HBD 3, PSA 86.61, QED 0.46
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccc(N)cc2)=C(O)C1
InChIKey: LDBFVMQCBMRGRE-RQZCQDPDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.32, ALogP 3.17, HBA 4, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): COc1ccc2nc(/C=N/NC(=O)CCNC(=O)OC(C)(C)C)ccc2c1
InChIKey: NSCLWILFMWPFHY-CIAFOILYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.43, ALogP 2.61, HBA 6, HBD 2, PSA 101.91, QED 0.6
Compound (SMILES): CCc1nnc(N/N=C/c2c(F)cccc2Cl)n1N
InChIKey: CNZGKYWDVUNFCV-GIDUJCDVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.71, ALogP 1.79, HBA 6, HBD 2, PSA 81.12, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1)c1ccccn1
InChIKey: VETPOUSMTYVIFM-WSDLNYQXSA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 435.49, ALogP 4.51, HBA 8, HBD 1, PSA 110.38, QED 0.27
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc(=O)n(C)c2)c1O
InChIKey: ANJHNMNCMKIPQI-LZYBPNLTSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 301.3, ALogP 0.86, HBA 6, HBD 2, PSA 92.92, QED 0.65
Compound (SMILES): Cc1oc(/N=C/c2ccc3c(c2)OCO3)c(C#N)c1C
InChIKey: MCRUVJHIDCKGLF-REZTVBANSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.27, ALogP 3.25, HBA 5, HBD 0, PSA 67.75, QED 0.78
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CCc2ccc(O)c(O)c2)c1
InChIKey: JZGZXRASSBOSKL-YBFXNURJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.37, ALogP 2.2, HBA 6, HBD 3, PSA 100.38, QED 0.41
Compound (SMILES): Sc1nncn1/N=C/c1cccs1
InChIKey: XBULCVWEOXXQDW-RUDMXATFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 210.29, ALogP 1.51, HBA 6, HBD 1, PSA 43.07, QED 0.6
Compound (SMILES): COc1ccc(NC(C)C(=O)N/N=C/c2ccccc2OCc2cccc(Br)c2)cc1
InChIKey: QMOIYTIUVMMHAZ-CVKSISIWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 482.38, ALogP 4.99, HBA 5, HBD 2, PSA 71.95, QED 0.33
Compound (SMILES): COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc(OC)c1O
InChIKey: JMBGYQQYRHRXLH-CAOOACKPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.38, ALogP 1.41, HBA 9, HBD 3, PSA 166.38, QED 0.36
Compound (SMILES): COc1cccc(OCCOc2cccc(/C=N/n3cnnc3)c2)c1
InChIKey: QPKPUHZRQCMNLP-CIAFOILYSA-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 338.37, ALogP 2.63, HBA 7, HBD 0, PSA 70.76, QED 0.47
Compound (SMILES): Cc1cc(C(=O)N/N=C2\CC(=O)c3ccccc32)c(C)n1-c1ccc(F)cc1
InChIKey: XZYKCICOHPTMNK-HIXSDJFHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 375.4, ALogP 3.95, HBA 4, HBD 1, PSA 63.46, QED 0.7
Compound (SMILES): Nc1c(Cl)ncnc1N/N=C/c1ccc(O)cc1
InChIKey: NUYMHCMRDISAJL-FZSIALSZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.69, ALogP 1.86, HBA 6, HBD 3, PSA 96.42, QED 0.45
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: LBXQSZJEANWEQV-RIAJZNQQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.42, ALogP 2.81, HBA 8, HBD 3, PSA 90.34, QED 0.5
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CCC(=O)Nc2ccc(C)cc2)c1O
InChIKey: CPBXQYSEYRMCIM-HYARGMPZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.43, ALogP 3.3, HBA 4, HBD 3, PSA 90.79, QED 0.38
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Br)c3)o2)[nH]n1
InChIKey: RTVJLIRTEZUTGU-GIJQJNRQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.21, ALogP 3.5, HBA 4, HBD 2, PSA 83.28, QED 0.54
Compound (SMILES): CN(C)c1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(=O)c2cccc(Cl)c2)cc1
InChIKey: JYLJVECKHGUUMG-JVWAILMASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.91, ALogP 6.03, HBA 6, HBD 0, PSA 67.93, QED 0.27
Compound (SMILES): CCOc1ccccc1NC(=O)C(=O)N/N=C/c1cc(Br)ccc1O
InChIKey: BBOWCIBPWFIKLP-VXLYETTFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.24, ALogP 2.64, HBA 5, HBD 3, PSA 100.02, QED 0.4
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C
InChIKey: ZRAMXZNINKKYLS-IMUCOVGGSA-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 512.27, ALogP 4.71, HBA 4, HBD 1, PSA 59.28, QED 0.31
Compound (SMILES): O=C(O)c1cc(N/N=C/c2c(O)ccc3ccccc23)ccc1Cl
InChIKey: OJKPDYDBMWJLBY-KEBDBYFISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.77, ALogP 4.34, HBA 4, HBD 3, PSA 81.92, QED 0.49
Compound (SMILES): C/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1N1CCOCC1
InChIKey: HKOBMBXYMMXWLT-RPPGKUMJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.83, ALogP 4.56, HBA 6, HBD 1, PSA 76.05, QED 0.43
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccccc1F
InChIKey: XVMDUCPLYPUKEG-BUVRLJJBSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 422.53, ALogP 4.24, HBA 5, HBD 2, PSA 57.48, QED 0.37
Compound (SMILES): COc1cc(C(=O)O/N=C2\C=CC(=O)C(C)=C2)cc(OC)c1OC
InChIKey: ZXKWLZOEJKQYPH-LDADJPATSA-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 331.32, ALogP 2.31, HBA 7, HBD 0, PSA 83.42, QED 0.47
Compound (SMILES): COc1cccc(/C=N/NC(N)=S)c1OCc1ccccc1Cl
InChIKey: HQTOYWBSZQFPMY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.84, ALogP 3.09, HBA 4, HBD 2, PSA 68.87, QED 0.48
Compound (SMILES): C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: ZUPDYIPPXNCFBE-HYARGMPZSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.46, ALogP 3.29, HBA 6, HBD 3, PSA 121, QED 0.38
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(COc2ccccc2Cl)o1
InChIKey: UHTSFBMRRRMYAO-RNXQGPNMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 5638.53 nM (pChEMBL 5.25)
Descriptors: MW 364.81, ALogP 3.77, HBA 8, HBD 2, PSA 116.02, QED 0.33
Compound (SMILES): C/C(=C\C(=O)c1cccnc1)Nc1ccc(O)cc1
InChIKey: YJVDMNPGQGXXGJ-PKNBQFBNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.29, ALogP 2.99, HBA 4, HBD 2, PSA 62.22, QED 0.5
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccc(-n3ccnc3)cc2)c1
InChIKey: QQTNMDHBCUMRPN-OVVQPSECSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 489.56, ALogP 3.84, HBA 7, HBD 2, PSA 114.68, QED 0.29
Compound (SMILES): Cc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(Br)cc2)CN=3)o1
InChIKey: ORPDFUXGDRWMSC-NVNXTCNLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.29, ALogP 2.46, HBA 6, HBD 0, PSA 50.74, QED 0.66
Compound (SMILES): Cc1ccc(Cn2c(SCC(=O)N/N=C/c3ccc(C)o3)nc3ccccc32)cc1
InChIKey: SCYNDFLUKQZIRA-ZMOGYAJESA-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 418.52, ALogP 4.54, HBA 6, HBD 1, PSA 72.42, QED 0.27
Compound (SMILES): CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1
InChIKey: MPAWQPLVBYPWJL-DEDYPNTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.46, ALogP 4.4, HBA 4, HBD 1, PSA 50.69, QED 0.62
Compound (SMILES): C/C(=N/N=C(/C)c1cccs1)c1cccs1
InChIKey: CVPWLODMVVPHSM-FOIMCPNXSA-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 248.38, ALogP 4.04, HBA 4, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): C/C(=N\Nc1cccc(C(=O)O)c1)c1cc2ccccc2o1
InChIKey: UKUBDIUYWYGFFX-WOJGMQOQSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.31, ALogP 3.97, HBA 4, HBD 2, PSA 74.83, QED 0.56
Compound (SMILES): OC1(c2ccc(OC(F)F)cc2)CS/C(=N\c2cccnc2)N1Cc1ccco1
InChIKey: LBDHNFPYMBLBSB-CLCOLTQESA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.44, ALogP 4.36, HBA 6, HBD 1, PSA 71.09, QED 0.64
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(C)cc1C)c1c[nH]c2ccccc12
InChIKey: FFRDHGGOWAUXHB-ZHZULCJRSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 341.44, ALogP 3.49, HBA 3, HBD 2, PSA 74.32, QED 0.56
Compound (SMILES): C/C(=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)c1cccs1
InChIKey: QMPPSIIDVCBORL-ZVHZXABRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 395.49, ALogP 3.35, HBA 9, HBD 2, PSA 87.56, QED 0.49
Compound (SMILES): Cc1ccc(N/N=C(\C=O)C(=O)c2ccncc2)cc1
InChIKey: JSSCFAOMJYSWJY-NBVRZTHBSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.29, ALogP 2.24, HBA 5, HBD 1, PSA 71.42, QED 0.3
Compound (SMILES): O=C(N/N=C\c1c[nH]nc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: QYKUQUBCCLBIOV-ODLFYWEKSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 335.32, ALogP 2.75, HBA 5, HBD 2, PSA 113.28, QED 0.42
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: ABJALCOAMMGTJD-JLHYYAGUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.31, ALogP 3.98, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC(=O)c3ccccc3O)o2)cc1
InChIKey: UFFXTUNZKANXPS-UDWIEESQSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 320.35, ALogP 3.72, HBA 4, HBD 2, PSA 74.83, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1cc(O)ccc1O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: OTUSTVNINMSIJL-DHRITJCHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 423.86, ALogP 4.16, HBA 5, HBD 4, PSA 111.02, QED 0.28
Compound (SMILES): COc1ccccc1NC(=O)COc1ccc(/C=N/NC(=O)CSCc2ccc(Cl)cc2)cc1
InChIKey: ZQGPUVUFHXILJF-MZJWZYIUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 498, ALogP 4.75, HBA 6, HBD 2, PSA 89.02, QED 0.29
Compound (SMILES): CC(/C=N/NC(=O)c1[nH]nc2c1CCC2)=C\c1ccccc1
InChIKey: SDMGBHOUUPTIHJ-SIBNOYASSA-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 294.36, ALogP 2.72, HBA 3, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): CC(=O)N(/N=C/c1cccc(C)c1)c1nc(-c2ccc(Br)cc2)cs1
InChIKey: WLNJYQDLCJZJNS-SRZZPIQSSA-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 414.33, ALogP 5.27, HBA 4, HBD 0, PSA 45.56, QED 0.43
Compound (SMILES): COCCCNC(=S)N/N=C/c1ccc(O)cc1O
InChIKey: HVCMVKMQNUMIJL-RIYZIHGNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 283.35, ALogP 0.93, HBA 5, HBD 4, PSA 86.11, QED 0.27
Compound (SMILES): Nc1nnnn1/N=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: MBMXWDHGHRXCPM-OQLLNIDSSA-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 316.33, ALogP 1.04, HBA 9, HBD 1, PSA 128.36, QED 0.51
Compound (SMILES): CCCCCOCC1CC(C/C(C)=N/Nc2nc(-c3ccccc3)cs2)C(=O)O1
InChIKey: DVUVPUFNMDMYJB-LFVJCYFKSA-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 415.56, ALogP 5.13, HBA 7, HBD 1, PSA 72.81, QED 0.24
Compound (SMILES): N#C/C(=C\c1cccc(Cl)c1)C(=O)c1ccccc1
InChIKey: XEINMLXWTSFILX-NTEUORMPSA-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 267.72, ALogP 4.13, HBA 2, HBD 0, PSA 40.86, QED 0.48
Compound (SMILES): CCOc1cc(/C=N\NC(=O)c2ccc(C)nc2)cc([N+](=O)[O-])c1O
InChIKey: GLAYEDBBBULPPW-LSCVHKIXSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.33, ALogP 2.17, HBA 7, HBD 2, PSA 126.95, QED 0.47
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)cc1OC
InChIKey: XCLHSCVNMZPUFT-AWQFTUOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.34, ALogP 2.34, HBA 5, HBD 2, PSA 88.6, QED 0.56
Compound (SMILES): CCCCSc1nc(C)cc(SCC(=O)N/N=C/c2cccc(OC)c2O)n1
InChIKey: DVBNOHVBHNTLRJ-RGVLZGJSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.56, ALogP 3.63, HBA 8, HBD 2, PSA 96.7, QED 0.15
Compound (SMILES): CCc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1
InChIKey: QAMXGFXCUHYYMX-OEAKJJBVSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.43, ALogP 3.82, HBA 4, HBD 1, PSA 59.28, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(F)cc1F
InChIKey: JWLFCUTXESSEDM-DHRITJCHSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 427.48, ALogP 4.87, HBA 4, HBD 2, PSA 54.88, QED 0.32
Compound (SMILES): C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)Cc1ccccc1
InChIKey: XKESJILVCYFKRU-HYARGMPZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.84, ALogP 3.71, HBA 3, HBD 2, PSA 70.56, QED 0.61
Compound (SMILES): COc1cc(NC(=O)C/C(C)=N/NC(=O)C(=O)NC2CCCCC2)c(OC)cc1Cl
InChIKey: BYRBTEWOZLESMH-WYMPLXKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.91, ALogP 2.63, HBA 6, HBD 3, PSA 118.12, QED 0.34
Compound (SMILES): Cc1cc(C)n(CCC(=O)N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)n1
InChIKey: BGIWSPMOGYSMGW-RQZCQDPDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.23, ALogP 2.71, HBA 6, HBD 1, PSA 102.42, QED 0.46
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccncc2)s1
InChIKey: LDKUMEMJKJMGBA-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 301.4, ALogP 2.88, HBA 7, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): Cc1ccc(CN2CCN(/N=C\C=C\c3ccccc3)CC2)cc1
InChIKey: XXFYHFJWJOOBED-IPVGOPCVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.45, ALogP 3.81, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): COc1ccc(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)cc1OC
InChIKey: YTEACULBQADDNM-BHGWPJFGSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 390.47, ALogP 4.82, HBA 7, HBD 1, PSA 68.63, QED 0.38
Compound (SMILES): COC(=O)Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC
InChIKey: BWGDGLZXTAYONA-GZTJUZNOSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 364.38, ALogP 2.15, HBA 7, HBD 1, PSA 103.29, QED 0.36
Compound (SMILES): O=C(N/N=C(\c1ccccc1)c1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: KQDQBRUZHZMHIN-DYTRJAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 5309 nM (pChEMBL 5.28000020980835)
Descriptors: MW 346.35, ALogP 3.17, HBA 5, HBD 1, PSA 97.49, QED 0.44
Compound (SMILES): O=C(N/N=C\C1C(=O)NC(=S)N(c2ccccc2)C1=O)c1ccc(O)cc1
InChIKey: ABVOFARNOYTFSU-GRSHGNNSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.4, ALogP 1.17, HBA 6, HBD 3, PSA 111.1, QED 0.32
Compound (SMILES): COC(=O)c1ccccc1Sc1c(/C=N/OCc2ccc(Cl)cc2)c(C(F)(F)F)nn1C
InChIKey: VYCFWWCLHCCCHF-KBKYJPHKSA-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 483.9, ALogP 5.58, HBA 7, HBD 0, PSA 65.71, QED 0.25
Compound (SMILES): O=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1cncc(Br)c1
InChIKey: YEDSXCJEAFAHKT-NSIKDUERSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.17, ALogP 2.58, HBA 6, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): CC/C(=N\Nc1nncc2ccccc12)c1ccc(F)cc1
InChIKey: KKUPAQXIWRJBGX-CAPFRKAQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.33, ALogP 4, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(Br)cc(/C=N/n2cnnc2)c1O
InChIKey: IYCOKGGYJHMKKR-QLKAYGNNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.08, ALogP 1.54, HBA 7, HBD 1, PSA 106.44, QED 0.53
Compound (SMILES): Cc1cc(O)c(/C=N/Nc2cccc(Cl)c2)c(=O)o1
InChIKey: HQNCBAFTTWGXIT-VIZOYTHASA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.69, ALogP 2.75, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): COc1cccc(/C=N/NC(=O)CSCC(=O)Nc2ccccc2)c1O
InChIKey: XXTRUWVFGVLMKN-VXLYETTFSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.43, ALogP 2.22, HBA 6, HBD 3, PSA 100.02, QED 0.49
Compound (SMILES): Cn1ccs/c1=N\C(=O)c1ccc(Cl)cc1
InChIKey: CSEUTQNKXLGGLY-QBFSEMIESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 252.73, ALogP 2.48, HBA 3, HBD 0, PSA 34.36, QED 0.77
Compound (SMILES): CCOc1ccc(N(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)cc1
InChIKey: ILXUWARHWPIKKG-RGVLZGJSSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 454.89, ALogP 2.56, HBA 7, HBD 1, PSA 131.21, QED 0.35
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccco2)cc1
InChIKey: JCBDBOWOQYOUJO-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.34, ALogP 3.02, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): O=C(N/N=C/C1=Cc2ccccc2OC1)c1ccncc1
InChIKey: FDBZLPRSGDWVEK-VCHYOVAHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.3, ALogP 2.27, HBA 4, HBD 1, PSA 63.58, QED 0.69
Compound (SMILES): CCOC(=O)C(/C=N/c1cc(C)nn1-c1ccc(Cl)cc1)=C(\O)OCC
InChIKey: NOLKRXQSIJCZRB-YGTQTKKHSA-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 377.83, ALogP 3.91, HBA 7, HBD 1, PSA 85.94, QED 0.34
Compound (SMILES): C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: ILUJXEZOVAYIFV-WYMPLXKRSA-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 452.54, ALogP 3.04, HBA 9, HBD 4, PSA 124.66, QED 0.16
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1
InChIKey: BXYKSJCWPBHHTI-FYJGNVAPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.43, ALogP 3.74, HBA 6, HBD 1, PSA 76.99, QED 0.31
Compound (SMILES): O=C(/C(=N/Nc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1cccs1
InChIKey: SJDYPECYTUTZRX-KSEXSDGBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.3, ALogP 4.55, HBA 5, HBD 1, PSA 58.53, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N/n1c(S)nnc1-c1ccccc1)OCO2
InChIKey: RMGAOSOUCVYZNR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.36, ALogP 2.75, HBA 9, HBD 1, PSA 104.67, QED 0.33
Compound (SMILES): COC(=O)C/C=N/NC1=NC(=O)/C(=C/C(=O)O)S1
InChIKey: CWZOQHRJEBPZED-MZTCIMCMSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 271.25, ALogP -0.28, HBA 7, HBD 2, PSA 117.42, QED 0.31
Compound (SMILES): Cc1cc(O)nc(N=N/C(=N/Nc2ccc(O)cc2)c2ccccc2)n1
InChIKey: BGKNOKXEAQVJKX-OOITXRBKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.37, ALogP 3.75, HBA 7, HBD 3, PSA 115.35, QED 0.22
Compound (SMILES): COc1ccc(C(=O)NCCCCCC(=O)N/N=C/c2ccco2)cc1OC
InChIKey: PBYIIWIOWYWBIE-HYARGMPZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.44, ALogP 2.74, HBA 6, HBD 2, PSA 102.16, QED 0.35