lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OC
InChIKey: LVNLWCCVSQOFEF-LMTJQJACSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.56, ALogP 5.38, HBA 5, HBD 0, PSA 51.13, QED 0.46
Compound (SMILES): COc1cc(/C=N/CC2OCCc3ccccc32)cc(OC)c1
InChIKey: IPTZVBJMDLXKST-UDWIEESQSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 100.44 nM (pChEMBL 7)
Descriptors: MW 311.38, ALogP 3.44, HBA 4, HBD 0, PSA 40.05, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(/C=N/N2C(C)CCCC2C)cc1
InChIKey: ANKWRWPTZIYQHN-GZTJUZNOSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): O/N=C/c1ccc2ccccc2n1
InChIKey: BOHDZKSQXXJHBO-YRNVUSSQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 172.19, ALogP 2.04, HBA 3, HBD 1, PSA 45.48, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)c1
InChIKey: KCNVABCHNAWYPA-QOCHGBHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.44, ALogP 3.42, HBA 5, HBD 1, PSA 71, QED 0.87
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(OC)ccc21
InChIKey: JRVBSVVWLCMZAI-DQSJHHFOSA-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 551.65, ALogP 3.37, HBA 8, HBD 0, PSA 107.27, QED 0.34
Compound (SMILES): CCCCc1ccc(/C(C)=N/Nc2cc(N3CCOCC3)nc(C)n2)cc1
InChIKey: QBFALBLSXWEBNQ-LFVJCYFKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.5, ALogP 3.8, HBA 6, HBD 1, PSA 62.64, QED 0.6
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1
InChIKey: UGZPXYGJTXVIML-DEDYPNTBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.38, ALogP 3.16, HBA 4, HBD 0, PSA 52.98, QED 0.63
Compound (SMILES): Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccco1
InChIKey: MHKCQMPQYINNOE-ZMOGYAJESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.46, ALogP 3.7, HBA 7, HBD 2, PSA 111.33, QED 0.51
Compound (SMILES): CCCCCCC1CC(C)(/C(C)=N/NC(N)=O)OC1=O
InChIKey: MCGPENDGLIEHJX-MHWRWJLKSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.37, ALogP 2.32, HBA 4, HBD 2, PSA 93.78, QED 0.32
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2sc3nc(C)cc(C)c3c2N)cc1
InChIKey: JDBVPCOXRNSLLB-AWQFTUOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.44, ALogP 3.27, HBA 6, HBD 2, PSA 89.6, QED 0.56
Compound (SMILES): C/C(=N\NC(=O)Nc1ccccc1)c1ccc2ccccc2c1
InChIKey: GLUAOZKOYNUASJ-KGENOOAVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.37, ALogP 4.39, HBA 2, HBD 2, PSA 53.49, QED 0.55
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Cl)cc1
InChIKey: YWEWTZSURKJYGT-UFWORHAWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.77, ALogP 3.22, HBA 5, HBD 0, PSA 48, QED 0.7
Compound (SMILES): O=c1c2c3c(sc2ncn1/N=C/c1ccc(Br)o1)CCCC3
InChIKey: ZVFUTTWUTZPNCL-CNHKJKLMSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.25, ALogP 3.57, HBA 6, HBD 0, PSA 60.39, QED 0.64
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=C/C1=C(O)c2ccccc2CC1
InChIKey: YVQWRSIXCPHLGE-YBFXNURJSA-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 308.34, ALogP 4.52, HBA 4, HBD 1, PSA 75.73, QED 0.51
Compound (SMILES): CN(/N=C/c1ccncc1)C1=NS(=O)(=O)c2ccccc21
InChIKey: KWCSDJJCMRBRLF-MHWRWJLKSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.34, ALogP 1.5, HBA 5, HBD 0, PSA 74.99, QED 0.62
Compound (SMILES): CC/C(=N\OC(=O)c1ccc(OC(C)C)cc1)c1ccc(C)cc1
InChIKey: VLLKAGFSNNHPGB-XUTLUUPISA-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 325.41, ALogP 4.75, HBA 4, HBD 0, PSA 47.89, QED 0.44
Compound (SMILES): COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1
InChIKey: ABHBFRWEFQZMLB-VAWYXSNFSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 427.48, ALogP 3.91, HBA 7, HBD 2, PSA 110.53, QED 0.41
Compound (SMILES): Br.O=C(/N=c1\nc2ccccn2s1)c1ccccc1
InChIKey: JKCXNLLPBZUAIB-GVYCEHEKSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 255.3, ALogP 2.14, HBA 4, HBD 0, PSA 46.73, QED 0.67
Compound (SMILES): C/C(=N\Nc1cc(C)nc(NCc2ccccc2)n1)c1cccc([N+](=O)[O-])c1
InChIKey: WRKFUTGCRZAWRB-BUVRLJJBSA-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 376.42, ALogP 4.14, HBA 7, HBD 2, PSA 105.34, QED 0.36
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OS(=O)(=O)c1ccccc1
InChIKey: NGFWSSLLFGYAJC-HZHRSRAPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 469.48, ALogP 3.53, HBA 8, HBD 1, PSA 137.2, QED 0.22
Compound (SMILES): CC(C)C12CN3CCN(CC(C3)/C1=N\O)C2
InChIKey: LMHINNNBCHWPEB-ACCUITESSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.32, ALogP 0.72, HBA 4, HBD 1, PSA 39.07, QED 0.53
Compound (SMILES): CC(=O)N/N=C\c1cccc(OC/C=C/c2ccccc2)c1
InChIKey: ABWQSUMBSFDROA-YECQTARSSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 294.35, ALogP 3.25, HBA 3, HBD 1, PSA 50.69, QED 0.66
Compound (SMILES): O=C(CSc1ccccn1)N/N=C/C=C/c1ccccc1
InChIKey: GTHBIDPZLIYMBG-PXYULHTISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.38, ALogP 2.99, HBA 4, HBD 1, PSA 54.35, QED 0.51
Compound (SMILES): Cc1c(/C=N/n2cnnc2)c2ccccc2n1CCOc1ccc(Cl)cc1
InChIKey: BAGWDNCWRTVDBN-WYMPLXKRSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 379.85, ALogP 4.16, HBA 6, HBD 0, PSA 57.23, QED 0.47
Compound (SMILES): C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)C2CCC2)c1
InChIKey: KHSSMWYODSZZSL-SSDVNMTOSA-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 432.32, ALogP 3.38, HBA 5, HBD 2, PSA 88.38, QED 0.56
Compound (SMILES): CN1C(=O)CC(C(=O)O)S/C1=N\c1cc(Cl)cc(Cl)c1
InChIKey: NMSFGLSIKFCNBA-QINSGFPZSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.2, ALogP 3.03, HBA 4, HBD 1, PSA 69.97, QED 0.9
Compound (SMILES): O=C(C/C=N\OCc1c(Cl)cccc1Cl)Oc1ccc(Cl)cc1Cl
InChIKey: ZVUUOWQEGNKERE-YXSASFKJSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.08, ALogP 5.8, HBA 4, HBD 0, PSA 47.89, QED 0.26
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cn2c(Cc3ccc(OC)c(OC)c3)nc3ccccc32)cc1OC
InChIKey: DWBNMUXKKSNVTN-LQKURTRISA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 488.54, ALogP 3.81, HBA 8, HBD 1, PSA 96.2, QED 0.27
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc(-n3cccc3)cc2)o1
InChIKey: MSLKYUFDJZPCDK-LDADJPATSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 293.33, ALogP 3.14, HBA 4, HBD 1, PSA 59.53, QED 0.59
Compound (SMILES): CN(C)/C=N/c1nc2nccc(-c3ccccn3)n2n1
InChIKey: DRGFOMUSGSENTQ-CXUHLZMHSA-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 267.3, ALogP 1.41, HBA 6, HBD 0, PSA 71.57, QED 0.53
Compound (SMILES): COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1ccccc1
InChIKey: BJLFTRHFCPKDBI-RCCKNPSSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.51, ALogP 2.78, HBA 7, HBD 1, PSA 111.13, QED 0.32
Compound (SMILES): CC1=Nc2ncnn2C(c2cccnc2)/C1=C(\O)OC1CCCCC1
InChIKey: MJFQQSNRQAJFKJ-BMRADRMJSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 339.4, ALogP 3.49, HBA 7, HBD 1, PSA 85.42, QED 0.87
Compound (SMILES): COC(=O)c1noc(C)c1/C(C)=N/OC(=O)c1ccc(C)cc1
InChIKey: TZAZBMJQVBYWGK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.31, ALogP 2.66, HBA 7, HBD 0, PSA 90.99, QED 0.37
Compound (SMILES): COC(=O)c1nc2n(n1)C(c1ccc(OC)c(OC)c1)/C(=C(\O)OC1CCCCC1)C(C)=N2
InChIKey: VIYWPPNRIJIKIB-DYTRJAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.5, ALogP 3.9, HBA 10, HBD 1, PSA 117.29, QED 0.51
Compound (SMILES): Cc1snc(S(=O)(=O)/C(C#N)=N\Nc2ccccc2)c1C#N
InChIKey: COSPWTAAFRFUFT-ATVHPVEESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.38, ALogP 2.05, HBA 8, HBD 1, PSA 119, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccc2c(c1)OCO2
InChIKey: XASREJOFUMHHHU-LZYBPNLTSA-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 269.26, ALogP 1.57, HBA 5, HBD 1, PSA 72.81, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1ccc(F)cc1
InChIKey: NVCZGFYFWYNHFF-CIAFOILYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 368.39, ALogP 3.87, HBA 5, HBD 1, PSA 67.76, QED 0.32
Compound (SMILES): COc1ccc(N/N=C(/C#N)S(=O)(=O)C(C)(C)C)cc1
InChIKey: QLJSQCADIANHJF-VBKFSLOCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.36, ALogP 2.16, HBA 6, HBD 1, PSA 91.55, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)c1sccc1C)c1cccnc1
InChIKey: RFKQFMTXGRAMIT-XNTDXEJSSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 259.33, ALogP 2.61, HBA 4, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)/C=C/c1ccco1)c1ccc(Cl)cc1
InChIKey: MDVRIICLPWHXOJ-DERKEVEESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.79, ALogP 2.6, HBA 4, HBD 2, PSA 83.7, QED 0.48
Compound (SMILES): Cc1cccc(/C=N\NC(=O)c2sccc2-n2cccc2)c1
InChIKey: CFWXNDFXMPDHJP-PDGQHHTCSA-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 309.39, ALogP 3.61, HBA 4, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): CCCCNC(=S)N(C)/N=C/c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1
InChIKey: YPTZRPSGOPCLLG-JFLMPSFJSA-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 470.64, ALogP 4.58, HBA 5, HBD 2, PSA 75.19, QED 0.23
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1ccco1
InChIKey: KZEFMEMMVOXWHL-TURZUDJPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 519.61, ALogP 4.51, HBA 11, HBD 1, PSA 118.21, QED 0.19
Compound (SMILES): CCc1ccc(OCC(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)cc1
InChIKey: BSQOFEVOCNNGOR-WGOQTCKBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 482.56, ALogP 3.86, HBA 7, HBD 1, PSA 103.29, QED 0.27
Compound (SMILES): Cc1cc(C)c2nc3s/c(=C/c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n3c2c1
InChIKey: YUTWQOUWDPILBV-LICLKQGHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.47, ALogP 2.26, HBA 7, HBD 0, PSA 61.3, QED 0.44
Compound (SMILES): CC1=NC2=C(C(=O)CCC2)C(c2cccs2)/C1=C(\O)OC(C)C
InChIKey: WTMARHGBLDWSET-OBGWFSINSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.44, ALogP 4.51, HBA 5, HBD 1, PSA 58.89, QED 0.83
Compound (SMILES): CC(C)c1ccc(/C=N/n2cnnc2)cc1
InChIKey: MHZVCDJGINXKCH-VIZOYTHASA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.27, ALogP 2.28, HBA 4, HBD 0, PSA 43.07, QED 0.74
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc(Br)o2)s1
InChIKey: OBGQBWGDQMUTCI-AWNIVKPZSA-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 313.18, ALogP 3.18, HBA 4, HBD 1, PSA 54.6, QED 0.7
Compound (SMILES): COCC(C)/N=C\C1=C(O)CC(C)(C)CC1=O
InChIKey: FHECNLNBOJVOJY-AUWJEWJLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 239.31, ALogP 2.29, HBA 4, HBD 1, PSA 58.89, QED 0.77
Compound (SMILES): COC(=O)C(=N/Nc1ccccc1C(=O)OC)/C(C)=N/O
InChIKey: YFNRSPVUDJSCGH-ZYHSJPTQSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 293.28, ALogP 1.26, HBA 8, HBD 2, PSA 109.58, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccc(C)cc1C
InChIKey: VYDGSHGRAYPMSG-HMMYKYKNSA-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 309.41, ALogP 3.52, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): CCn1c(=O)[nH]c2ccccc2/c1=N/C(=O)c1ccc(F)cc1
InChIKey: AZCZVJJMFOUNKQ-HKWRFOASSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.32, ALogP 2.23, HBA 3, HBD 1, PSA 67.22, QED 0.79
Compound (SMILES): O=C(Cn1cnc2ccccc21)N/N=C/c1ccccn1
InChIKey: MICCKDHYGHOYBY-GIJQJNRQSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 279.3, ALogP 1.58, HBA 5, HBD 1, PSA 72.17, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc(OC(F)F)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: RYIMZCLYQWHUKG-LPYMAVHISA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 439.44, ALogP 2.07, HBA 6, HBD 1, PSA 97.3, QED 0.53
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccoc2C)cc1O
InChIKey: DUCAOPRNTQGWOQ-OVCLIPMQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 274.28, ALogP 2.07, HBA 5, HBD 2, PSA 84.06, QED 0.66
Compound (SMILES): O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc2[nH]cnc2c1
InChIKey: FNCMTJQTPCSTJV-QGMBQPNBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 2336.53 nM (pChEMBL 5.630000114440918)
Descriptors: MW 309.29, ALogP 2.23, HBA 5, HBD 2, PSA 113.28, QED 0.44
Compound (SMILES): Cn1ncc(C#N)c1/N=C/N1CCCCC1
InChIKey: JUSMNEVKVQGNRX-UKTHLTGXSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 217.28, ALogP 1.44, HBA 4, HBD 0, PSA 57.21, QED 0.56
Compound (SMILES): CNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1
InChIKey: CFQHWPNPVPDKNP-ATJXCDBQSA-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 415.45, ALogP 2.82, HBA 6, HBD 1, PSA 80.23, QED 0.83
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)cc1/C(O)=C(C#N)/C=N/c1ccccc1
InChIKey: WVLJCDHMLKOGCQ-XMLAWWABSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.82, ALogP 6.1, HBA 4, HBD 1, PSA 69.52, QED 0.35
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cccs2)[nH]n1
InChIKey: XSDKEFDGLQVGGK-IZZDOVSWSA-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 234.28, ALogP 1.54, HBA 4, HBD 2, PSA 70.14, QED 0.62
Compound (SMILES): CCn1c(SCC(=O)N/N=C/c2ccc(C)o2)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: GNWZJSPOMQTPTG-YDZHTSKRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.56, ALogP 4.41, HBA 7, HBD 1, PSA 85.31, QED 0.34
Compound (SMILES): COc1ccc(CCN2/C(=N/C(=O)CC(C)C)SC3CS(=O)(=O)CC32)cc1
InChIKey: SPTLSWGCVONJKD-VXPUYCOJSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.56, ALogP 2.38, HBA 5, HBD 0, PSA 76.04, QED 0.72
Compound (SMILES): CCCCOC(=O)N/N=C/C=C/c1ccccc1
InChIKey: FCGRHKAUONETBL-UNRYZTPYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 246.31, ALogP 3.21, HBA 3, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1
InChIKey: RLMSKOKRNYGMRY-DHRITJCHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.5, ALogP 4.09, HBA 8, HBD 1, PSA 116.37, QED 0.42
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)c2ccc(C/N=c3/c(N4CCOCC4)c(O)c3=O)cc2)c1
InChIKey: ZGGNGLWSAFQBHA-QYQHSDTDSA-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 479.53, ALogP 2.62, HBA 8, HBD 2, PSA 109.69, QED 0.49
Compound (SMILES): CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc3c(c2)OCO3)cc1
InChIKey: RSMRKTZRINMNOL-LDADJPATSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.41, ALogP 2.52, HBA 6, HBD 1, PSA 86.22, QED 0.63
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=N/O
InChIKey: BFBMAYWZMKDZFY-KAQIVPQOSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 209.33, ALogP 4.31, HBA 2, HBD 1, PSA 32.59, QED 0.3
Compound (SMILES): CCCCC1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O
InChIKey: NPXLUVWKJDVGOG-CFXKOLAESA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.55, ALogP 4.73, HBA 6, HBD 0, PSA 63.49, QED 0.43
Compound (SMILES): CCCCCCC(=O)N/N=C/c1ccc(Br)cc1
InChIKey: JCDGTIMEMIHCRW-LFIBNONCSA-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 311.22, ALogP 3.87, HBA 2, HBD 1, PSA 41.46, QED 0.46
Compound (SMILES): CCN1C(=O)C(C)S/C1=N\S(=O)(=O)c1ccc(Cl)s1
InChIKey: FDOYTASPLREELF-BENRWUELSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.86, ALogP 2.43, HBA 5, HBD 0, PSA 66.81, QED 0.85
Compound (SMILES): COc1cc(C(=O)O/N=C2\C=CC(=O)C=C2C)cc(OC)c1OC
InChIKey: SCOWMESNGFMXFR-QGOAFFKASA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  10312.16 nM (pChEMBL 4.986999988555908)
Descriptors: MW 331.32, ALogP 2.31, HBA 7, HBD 0, PSA 83.42, QED 0.47
Compound (SMILES): Cc1c(/C=N/O)c2ccccn2c1C=O
InChIKey: APXUOFDQASUNGH-WUXMJOGZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 202.21, ALogP 1.87, HBA 4, HBD 1, PSA 54.07, QED 0.35
Compound (SMILES): O=C(Cc1ccc(F)cc1)N/N=C/c1ccc2c(c1)OCO2
InChIKey: GJGTYODYLMPEOY-GIJQJNRQSA-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 300.29, ALogP 2.25, HBA 4, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1
InChIKey: RXXNCEAUEXFOIA-BSYVCWPDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 443.59, ALogP 5.59, HBA 7, HBD 1, PSA 68.12, QED 0.45
Compound (SMILES): Cc1cc(/C=N/NC(=O)COc2cccc3cccnc23)c(C)n1-c1ccc(O)cc1
InChIKey: FXRRSOSLRNBGGC-VULFUBBASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.47, ALogP 3.88, HBA 6, HBD 2, PSA 88.74, QED 0.37
Compound (SMILES): CC(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CC(C)C
InChIKey: ACDKXKHEWFJUSB-HEHNFIMWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.39, ALogP 1.93, HBA 6, HBD 0, PSA 92.52, QED 0.66
Compound (SMILES): O=C(N/N=C1/CC2C=CCC12)c1ccc(Br)o1
InChIKey: WRCBFCPBMKOYPQ-ZROIWOOFSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 295.14, ALogP 2.72, HBA 3, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): C/C(=N/OC(=O)c1ccc(C(F)(F)F)cc1)c1oc(C)nc1C
InChIKey: PABUSPRRAJSSJE-UKWGHVSLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.27, ALogP 3.89, HBA 5, HBD 0, PSA 64.69, QED 0.49
Compound (SMILES): CC1CCCC(C)N1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: HCKUBOUDEFJALS-CAOOACKPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.12, ALogP 4.51, HBA 3, HBD 1, PSA 35.83, QED 0.75
Compound (SMILES): CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2F)cc1
InChIKey: CZVAJCFPUQJMHU-YBFXNURJSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 329.33, ALogP 2.31, HBA 4, HBD 2, PSA 79.79, QED 0.5
Compound (SMILES): O=C(CN1CCOCC1)N/N=C/c1ccc(-c2ccc(Br)cc2)o1
InChIKey: NCUHKXSZCJDROI-YBFXNURJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.25, ALogP 2.49, HBA 5, HBD 1, PSA 67.07, QED 0.63
Compound (SMILES): CSc1ccc(/C=N/NC(=O)CNc2cccc3ccccc23)cc1
InChIKey: RLSXMWDWAOZSEB-LPYMAVHISA-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 349.46, ALogP 4.12, HBA 4, HBD 2, PSA 53.49, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccc(C)c2)c2cccc3cccnc23)cc1
InChIKey: IARJWVVUJDQVIA-OGLMXYFKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.57, ALogP 4.2, HBA 5, HBD 1, PSA 91.73, QED 0.32
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cccnc2)cc(Br)c1OCC(N)=O
InChIKey: SSOXHJKRNIZWIP-ODCIPOBUSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.25, ALogP 1.87, HBA 6, HBD 2, PSA 115.9, QED 0.5
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)O
InChIKey: PAHROBRUUHXZQS-DNYAEFPPSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 496.49, ALogP 5.25, HBA 6, HBD 1, PSA 88.43, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(SC/C(O)=C(/C#N)C(C)=N)nc2c1
InChIKey: QLGZTHMSMCIUET-HHFDYIAXSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 302.36, ALogP 3.04, HBA 6, HBD 3, PSA 105.78, QED 0.34
Compound (SMILES): O=C(CC1S/C(=N\S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1
InChIKey: RCPVSLMJYLZQQW-RWEWTDSWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.55, ALogP 4.05, HBA 5, HBD 1, PSA 95.91, QED 0.57
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2(O)c3ccccc3-c3ccccc32)cc1
InChIKey: NOQPGVNGJUHAKB-OEAKJJBVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.4, ALogP 3.06, HBA 4, HBD 2, PSA 70.92, QED 0.56
Compound (SMILES): Cn1c(=S)n(/N=C/c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: NTTJMJLPFNIAMA-RQZCQDPDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.37, ALogP 3.32, HBA 6, HBD 0, PSA 40.68, QED 0.54
Compound (SMILES): CN(C)/C=C(\C=N\OCc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FXJMTWDBKRIUPT-KTNWWYKBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.18, ALogP 5.89, HBA 4, HBD 1, PSA 53.93, QED 0.32
Compound (SMILES): CCOc1ccccc1/C=c1\sc2ncnn2c1=O
InChIKey: HUHWDCYINUZOJZ-XFFZJAGNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 273.32, ALogP 1.1, HBA 6, HBD 0, PSA 56.49, QED 0.72