lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)cc1
InChIKey: DFDYEYULIXRTID-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.56, ALogP 3.89, HBA 6, HBD 1, PSA 102.68, QED 0.32
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1cccc(F)c1)c1cccc([N+](=O)[O-])c1
InChIKey: FXCZYEASYBCFHA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 367.36, ALogP 2.14, HBA 5, HBD 1, PSA 109.62, QED 0.62
Compound (SMILES): N#CC1=C(SCc2ccccc2)N=C2CCCC(O)=C2C1c1ccc2c(c1)OCO2
InChIKey: DCSXGVRHLZLUAT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.5, ALogP 5.62, HBA 6, HBD 1, PSA 74.84, QED 0.7
Compound (SMILES): Cc1cc(C(F)(F)F)nc(SCC(=O)NC2CC3CCC2C3)n1
InChIKey: DHFWSWKGFIYSBO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.39, ALogP 3.2, HBA 4, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): O=C(CN1CCN(Cc2ccc(F)cc2Cl)C1=O)NCCc1ccc(Cl)cc1
InChIKey: QQVCBMXHOVSLAO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.3, ALogP 3.73, HBA 2, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccc3c(c2)OCO3)cc1
InChIKey: BTMWJCGDBMWKQP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.42, ALogP 2.67, HBA 6, HBD 0, PSA 82.14, QED 0.57
Compound (SMILES): CCOc1ccccc1CNC(c1ccccc1)c1ccccc1.Cl
InChIKey: WXAZQWYIEUNPQD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 317.43, ALogP 4.96, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): O=C1/C(=C\c2ccco2)SC(=S)N1c1ccccc1
InChIKey: VXHVBXJIAJRGCB-FMIVXFBMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.37, ALogP 3.69, HBA 4, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): NC(=O)COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CC2CCCO2)cc1
InChIKey: RGFIBOJJHMMWEH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.45, ALogP 2.38, HBA 6, HBD 1, PSA 112.07, QED 0.64
Compound (SMILES): CC(C)Cn1c(=O)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccccc3)nc21
InChIKey: PMYAJVMTEVYTMS-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.34, ALogP 3.43, HBA 4, HBD 1, PSA 67.75, QED 0.78
Compound (SMILES): O=C1/C(=C\c2ccc3c(c2)OCO3)N2CCC1CC2
InChIKey: NGNUATHUAAONSD-KPKJPENVSA-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 257.29, ALogP 2.05, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): COc1ccccc1Nc1nc(NCc2ccco2)c2ccccc2n1.Cl
InChIKey: DOFAFQUCSSSKBT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 4.59, HBA 6, HBD 2, PSA 72.21, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1OC
InChIKey: NMPDXYBFWKGUIG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.46, ALogP 5.75, HBA 5, HBD 1, PSA 84.49, QED 0.43
Compound (SMILES): Cc1cc(C)cc(NCc2cc(=O)oc3cc(-c4ccccc4)c(O)cc23)c1
InChIKey: AIFRPVKWQQABQV-UHFFFAOYSA-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 371.44, ALogP 5.39, HBA 4, HBD 2, PSA 62.47, QED 0.47
Compound (SMILES): COc1ccc(N2C(N)=C(C#N)C(c3ccsc3)C3=C2CCCC3=O)c(OC)c1
InChIKey: OBZOOKHPAKQGNT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 407.5, ALogP 4.07, HBA 7, HBD 1, PSA 88.58, QED 0.82
Compound (SMILES): N=C(NOC(=O)Cc1ccc(Cl)cc1)c1cccnc1
InChIKey: UCEJNSFVFURQLO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.72, ALogP 2.35, HBA 4, HBD 2, PSA 75.07, QED 0.52
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIKey: FBNUWWBNFSCLBF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 467.6, ALogP 3.63, HBA 7, HBD 1, PSA 81.39, QED 0.55
Compound (SMILES): CC1(C)Cc2noc(N)c2C(C)(C)N1O.Cl
InChIKey: XGKMSUQQKRWNJX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 211.26, ALogP 1.52, HBA 5, HBD 2, PSA 75.52, QED 0.68
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(-c2nc3cc4ccccc4cc3[nH]2)c1
InChIKey: WDMAQKCZDYHJEN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 383.48, ALogP 5.63, HBA 3, HBD 2, PSA 57.78, QED 0.42
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIKey: KATIPTFKORGCOF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.53, ALogP 3.57, HBA 5, HBD 0, PSA 70.16, QED 0.53
Compound (SMILES): CC1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIKey: LTEXLUXFVUIUEF-ODPUSEOTSA-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 290.37, ALogP 3.94, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(OCC=C(C)C)cc12
InChIKey: WHKZZGXHFMWEMQ-UHFFFAOYSA-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 318.37, ALogP 3.89, HBA 5, HBD 0, PSA 57.9, QED 0.44
Compound (SMILES): CCc1nc2ccccc2c(NC(=O)CN2CCC(C)CC2)c1C.O=C(O)C(=O)O
InChIKey: WFVOYYHXFMKLNQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.46, ALogP 3.78, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): Cc1ccc(N2CC(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChIKey: MWJDWBXKECJTEJ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule 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 382.37, ALogP 2.68, HBA 6, HBD 0, PSA 106.82, QED 0.33
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1nnn(Cc2cccc(F)c2)c1N
InChIKey: LNJAFQVCSBSVGP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.37, ALogP 2.62, HBA 6, HBD 2, PSA 95.06, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)C(C)O)c(NS(=O)(=O)c2ccc(CCNC(C)=O)cc2)c1
InChIKey: SNDXLAPIQDEAGW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.53, ALogP 1.88, HBA 6, HBD 4, PSA 133.83, QED 0.44
Compound (SMILES): Cc1n[nH]c(=S)n(NC(=O)CC(=O)Nn2c(=S)[nH]nc(C)c2=O)c1=O
InChIKey: QRBFZPHUDPQXLW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.4, ALogP -1.24, HBA 10, HBD 4, PSA 159.56, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(=O)n(Cc3cccc([N+](=O)[O-])c3)n2)cc1
InChIKey: SNBHTCSNIOGTAO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.34, ALogP 2.88, HBA 6, HBD 0, PSA 87.26, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cnc(-c2ccccc2)nc1-c1ccccc1
InChIKey: FIMFFMVDMNMTLJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.85, ALogP 5.72, HBA 3, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)NN2C(=O)/C(=C/c3nc4ccccc4[nH]3)SC2=S)cc1
InChIKey: MAOKMVOBYWHCBK-GDNBJRDFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.48, ALogP 3.42, HBA 5, HBD 2, PSA 78.09, QED 0.53
Compound (SMILES): Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HDXJYJIPXWVRSM-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 270.25, ALogP -0.56, HBA 8, HBD 0, PSA 95.56, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: ARUAGQGCXPFUOS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 277.35, ALogP 2.64, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)o2)cc1
InChIKey: OCQKAPSFDCOROC-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.55, ALogP 5.14, HBA 6, HBD 1, PSA 85.09, QED 0.4
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(Cc2ccco2)C1c1ccc(F)cc1
InChIKey: VUIKIJXQHCUFOI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.3, ALogP 2.9, HBA 4, HBD 1, PSA 70.75, QED 0.94
Compound (SMILES): CCOC(=O)C(Sc1nnc(-c2ccncc2)o1)C(C)=O
InChIKey: CTIIINQJECNLFH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 307.33, ALogP 1.74, HBA 8, HBD 0, PSA 95.18, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(C(c2cc3c(C)ccc(C)c3nc2O)c2nnnn2C2CCCCC2)CC1
InChIKey: COQBQFMVUINETO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 492.62, ALogP 4.41, HBA 9, HBD 1, PSA 106.26, QED 0.5
Compound (SMILES): O=C(CSCC(=O)N1CCCCC1)Nc1nc(-c2ccc(Cl)s2)cs1
InChIKey: SLOLPZZNZXCROK-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4757 nM (pChEMBL 5.320000171661377)
Descriptors: MW 415.99, ALogP 4.21, HBA 6, HBD 1, PSA 62.3, QED 0.77
Compound (SMILES): CN(C)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: UKOTXFBQQFYGOI-KPKJPENVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 300.79, ALogP 4.06, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): COc1ccc2sc3ccccc3c(=O)c2c1
InChIKey: NOYRFDHEJYWIHG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 242.3, ALogP 3.42, HBA 3, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CCC(C)(C)C1CCC(=NNC(=O)c2ccoc2C)CC1
InChIKey: BMUBZZVUDGFGAV-JXAWBTAJSA-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 290.41, ALogP 4.3, HBA 3, HBD 1, PSA 54.6, QED 0.84
Compound (SMILES): COc1ccccc1C1CC(c2ccc(Cl)cc2)Nc2ncnn21
InChIKey: BAIZGCLOUWAISR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.81, ALogP 4.09, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): COC(=O)c1cc2ccsc2n1CC(=O)Nc1cc(Cl)ccc1OC
InChIKey: CKWUGNRHDNXSCY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.84, ALogP 3.79, HBA 6, HBD 1, PSA 69.56, QED 0.69
Compound (SMILES): O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1
InChIKey: VHXIDBLWAKPOJY-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.46, ALogP 0.97, HBA 8, HBD 1, PSA 123.22, QED 0.64
Compound (SMILES): CCOC(=O)C1CCN(Cc2cc(Cl)c3ccccc3c2O)CC1
InChIKey: XQLRTDZVVXSDTE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.84, ALogP 3.97, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): Cn1c(C(=O)NC2CC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: MJDCUBUKHUBNRJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.34, ALogP 1.92, HBA 4, HBD 1, PSA 56.03, QED 0.79
Compound (SMILES): Cc1cc(C)c(C#N)c(Nc2ccccc2Cl)n1
InChIKey: JDXRJWWAPIGALZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.72, ALogP 3.97, HBA 3, HBD 1, PSA 48.71, QED 0.89
Compound (SMILES): CCSc1nc2ccccc2n1C(=O)/C=C\c1ccc(OC)c(OC)c1
InChIKey: NJKXCECKMAPPHS-BENRWUELSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 4.52, HBA 6, HBD 0, PSA 53.35, QED 0.47
Compound (SMILES): O=C1C([N-]S(=O)(=O)c2cccs2)=C([n+]2cccc(Cc3ccccc3)c2)C(=O)c2ccccc21
InChIKey: ZHTWNJMWIAWQEE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 486.57, ALogP 4.64, HBA 5, HBD 0, PSA 86.26, QED 0.37
Compound (SMILES): Cc1cnc(C(=O)OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cn1
InChIKey: NMZZLEXBYPCAPG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.44, ALogP 4.38, HBA 7, HBD 1, PSA 118.11, QED 0.44
Compound (SMILES): CC(C)C(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: AZLKURCSLNUGQN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.79, ALogP 4.1, HBA 4, HBD 2, PSA 101.34, QED 0.62
Compound (SMILES): CCCc1cc(C(=O)Nc2cc(Br)ccc2O)no1
InChIKey: GCFSBSTUVNHVDX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 325.16, ALogP 3.35, HBA 4, HBD 2, PSA 75.36, QED 0.85
Compound (SMILES): COC(=O)c1ccc(NC(S)=NNC(=O)c2ccccc2)cc1
InChIKey: UJFCIOTZSVBKRG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.38, ALogP 2.52, HBA 4, HBD 3, PSA 79.79, QED 0.26
Compound (SMILES): Clc1ccc(Cn2ncc3c(NCc4ccccc4)ncnc32)cc1
InChIKey: GTVZIVQRYYSPKE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.83, ALogP 4.14, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(NCc3ccccc3)nc2c1
InChIKey: FCZYEMULQHPPMD-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.31, ALogP 3.18, HBA 3, HBD 2, PSA 49.94, QED 0.75
Compound (SMILES): O=c1cc(CO)oc(CN2CCN(Cc3ccccc3)CC2)c1O
InChIKey: OYBJWUZBIXUFSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.38, ALogP 1.16, HBA 6, HBD 2, PSA 77.15, QED 0.86
Compound (SMILES): CC(C)CCSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3
InChIKey: DAEPTIXAKGSDNY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.48, ALogP 4.76, HBA 6, HBD 0, PSA 61.04, QED 0.5
Compound (SMILES): CC(Oc1ccccc1)C(=O)NC1CC(C)(C)NC(C)(C)C1
InChIKey: ASFOMIVQNVWJJQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.43, ALogP 2.88, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1
InChIKey: PAGGRPUQDKROCL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.53, ALogP 2.68, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): CC(=O)c1c(C)oc2ccc(OCc3ccccc3)cc12
InChIKey: FCROKKATVXFIHH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 280.32, ALogP 4.52, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): O=C(c1ccccc1F)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIKey: XZJSKKMINTXKOK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.25, ALogP 2.74, HBA 5, HBD 0, PSA 78.67, QED 0.49
Compound (SMILES): CCCCSc1nc(O)c2cnn(-c3ccc(C)c(C)c3)c2n1
InChIKey: FJBXLSGISVNNMU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 328.44, ALogP 4.03, HBA 6, HBD 1, PSA 63.83, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2)cc1
InChIKey: NNARABJYXPIUME-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 385.49, ALogP 2.7, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(O)cc1C(=O)O
InChIKey: OUKIHDBZYUCFRN-XNTDXEJSSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 40820 nM (pChEMBL 4.389999866485596)
Descriptors: MW 448.55, ALogP 3.77, HBA 7, HBD 3, PSA 106.94, QED 0.34
Compound (SMILES): COc1ccc(CCN(Cc2ccccn2)C(S)=Nc2cccc(SC)c2)cc1OC
InChIKey: ONWPXSKVUZACPX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.63, ALogP 5.48, HBA 5, HBD 1, PSA 46.95, QED 0.2
Compound (SMILES): COCCNCC(=O)C12CC3CC(CC(C3)C1)C2.Cl
InChIKey: GEPPJBUDPXDCAQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 251.37, ALogP 2.01, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CCCN(CC(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)Nc1ccc(F)c(F)c1F
InChIKey: TYDPCFOMBQFAFW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.27, ALogP 4.7, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): O=C(c1ccccc1C(=O)N1CCN(c2ccccc2F)CC1)N1CCN(c2ccccc2F)CC1
InChIKey: JBNWDTOVFYKJSL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.55, ALogP 3.89, HBA 4, HBD 0, PSA 47.1, QED 0.56
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c(CN3CCOCC3)c2)cc1
InChIKey: IITWCJAPPMRXEM-YCRREMRBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 367.45, ALogP 3.43, HBA 5, HBD 0, PSA 48, QED 0.55
Compound (SMILES): Brc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1
InChIKey: ATNUGTMXDKSBKI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.19, ALogP 3.12, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): C=CCNC(=S)Nc1cccc2[nH]ncc12
InChIKey: LNHCUHXUEFPOPO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 232.31, ALogP 2.04, HBA 2, HBD 3, PSA 52.74, QED 0.56
Compound (SMILES): CCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1
InChIKey: PMUHIQDTLDOSII-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.46, ALogP 3.95, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCn1nnc2ccccc2c1=O
InChIKey: HLDJHWGOBLAADY-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.42, ALogP 1.83, HBA 10, HBD 0, PSA 100.61, QED 0.48
Compound (SMILES): CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccncc1
InChIKey: ZGUSQPMJNFBCEA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.53, ALogP 4.15, HBA 7, HBD 1, PSA 96.11, QED 0.45
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(-c2ccc(F)cc2)o1
InChIKey: CSGYNROSKNDKIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.29, ALogP 3.44, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCC(=O)N1CCC(C(=O)Nc2nccs2)CC1
InChIKey: IFVLBZRXVWFNKU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.58, ALogP 2.41, HBA 10, HBD 1, PSA 115.13, QED 0.52
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2[nH]1)c1ccc2c(c1)OCO2
InChIKey: SENWOYJWIYIWFU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.8, ALogP 3.92, HBA 5, HBD 1, PSA 64.21, QED 0.57
Compound (SMILES): OCCN(CCO)Cc1nc(O)c2c(n1)-c1ccccc1CC21CCCCC1
InChIKey: VVYUSOLACKPWOJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 2.39, HBA 6, HBD 3, PSA 89.71, QED 0.71
Compound (SMILES): Cc1ccc2nsnc2c1NS(=O)(=O)c1c(C)ccc2nsnc12
InChIKey: RSXNXNSKUVXQJB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.48, ALogP 3.11, HBA 8, HBD 1, PSA 97.73, QED 0.59
Compound (SMILES): CN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1
InChIKey: MHCVZRUTNUXSRL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 294.4, ALogP 2.59, HBA 4, HBD 0, PSA 54.06, QED 0.7
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2cccs2)N3)C1
InChIKey: GIWGUGKYSSLEOP-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 305.43, ALogP 2.65, HBA 5, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CCCCN=C(S)NNC(=O)c1nn(C)cc1Cl
InChIKey: KXWYYJUUFIKNSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.79, ALogP 1.39, HBA 4, HBD 3, PSA 71.31, QED 0.26
Compound (SMILES): c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCCO4)C2
InChIKey: NVDWWSHDXUMSNQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.41, ALogP 3.63, HBA 5, HBD 0, PSA 34.59, QED 0.68
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)NC2CCCCCC2)c(C)[nH]1
InChIKey: DGPBMAMBLBCLHB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 285.39, ALogP 3.38, HBA 2, HBD 2, PSA 68.68, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C#N)nc(Cl)n2)cc1
InChIKey: WVRVBCXEHFTJDX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.67, ALogP 2.68, HBA 4, HBD 0, PSA 58.8, QED 0.76
Compound (SMILES): Cc1ccc(CSc2nc3c(c(SCC(=O)O)n2)CCCC3)cc1
InChIKey: RHUICIKUFJGMKU-UHFFFAOYSA-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 360.5, ALogP 4.13, HBA 5, HBD 1, PSA 63.08, QED 0.47