lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(N4CCN(c5ccccc5)CC4)c([N+](=O)[O-])c3)n2)cc1OC
InChIKey: LNJCKHJLZISJGZ-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 487.52, ALogP 4.66, HBA 9, HBD 0, PSA 107, QED 0.27
Compound (SMILES): COCCn1c(C)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c1C
InChIKey: CATDDFOXZOTVFD-XDHOZWIPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 367.45, ALogP 3.15, HBA 4, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): Cc1ccc(C2NC(=O)c3c(sc(C)c3C)N2)c(O)c1
InChIKey: MOSMWOVZLDTWJS-UHFFFAOYSA-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 288.37, ALogP 3.23, HBA 4, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): Cc1cnn(CCC(=O)NN=C(S)Nc2cccc(Cl)c2)c1
InChIKey: ONWHTXNSBCDJQY-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.84, ALogP 2.66, HBA 4, HBD 3, PSA 71.31, QED 0.34
Compound (SMILES): COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccco2)cc1OC
InChIKey: JLYSNZYTKSISHK-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 11990 nM (pChEMBL 4.920000076293945)
Descriptors: MW 513.58, ALogP 2.88, HBA 9, HBD 3, PSA 163.01, QED 0.39
Compound (SMILES): Cc1cc(C)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2
InChIKey: NLQGZVKXLTWART-DPLHUUCSSA-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 424.57, ALogP 4.15, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): Cn1cc(Br)c(NC(=O)/C=C/C(=O)O)n1
InChIKey: DGJQXKCNXDLQHG-NSCUHMNNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 274.07, ALogP 0.76, HBA 4, HBD 2, PSA 84.22, QED 0.8
Compound (SMILES): CNc1ncnc2c3cc(OC)ccc3n(C)c12
InChIKey: PHCZZAPLQJTKLX-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 242.28, ALogP 2.17, HBA 5, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccccc4)cc23)cc1
InChIKey: PNOPBZAPRGROJH-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 490.56, ALogP 6.75, HBA 5, HBD 1, PSA 69.68, QED 0.26
Compound (SMILES): Brc1ccc(-c2nc(-c3ccccc3)no2)o1
InChIKey: ZXUVFPYUUUWWMK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.1, ALogP 3.76, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3C)cc2CNCCc2c[nH]cn2)cc1F
InChIKey: LAOVXEBBBHWSQU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 405.48, ALogP 4.05, HBA 5, HBD 2, PSA 67.76, QED 0.43
Compound (SMILES): CCCCC(CC)CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O
InChIKey: BPNFMHNNTXNKIN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.54, ALogP 2.94, HBA 4, HBD 2, PSA 103.78, QED 0.58
Compound (SMILES): O=C(c1ccc(COc2ccc(F)cc2)o1)n1cccn1
InChIKey: ZHHGHWDAMAFEBL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.26, ALogP 2.88, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): Cn1c(SCc2cccnc2)nc2c(c1=O)SCC2
InChIKey: JWLDWMVHYGRLNR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.4, ALogP 2.12, HBA 6, HBD 0, PSA 47.78, QED 0.64
Compound (SMILES): O=C(c1ccccc1)N1CCCCC(S(=O)(=O)c2ccccc2)C1=O
InChIKey: AQXXRMVVSHCCIO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.43, ALogP 2.68, HBA 4, HBD 0, PSA 71.52, QED 0.79
Compound (SMILES): CC(C)CC(=O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1
InChIKey: RHRSEZQUWLVSHO-MKMNVTDBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.21, ALogP 4.2, HBA 4, HBD 0, PSA 47.78, QED 0.77
Compound (SMILES): Br.c1ccc(-c2cc3n(c2)CCc2ccccc2-3)cc1
InChIKey: BUBCYOBHFLKPHH-UHFFFAOYSA-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 245.32, ALogP 4.38, HBA 1, HBD 0, PSA 4.93, QED 0.6
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)s1
InChIKey: RPWIGXSMQSYTAT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.55, ALogP 4.15, HBA 8, HBD 2, PSA 105.56, QED 0.28
Compound (SMILES): Nc1nnc(Sc2ncccc2[N+](=O)[O-])s1
InChIKey: FYXLANAMYDYSCN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.28, ALogP 1.57, HBA 8, HBD 1, PSA 107.83, QED 0.65
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(=O)OC3CCCCC3)o2)n1
InChIKey: MOBVEOYFWXRYPX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.52, ALogP 3.74, HBA 9, HBD 0, PSA 91, QED 0.4
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CCCCC2)C1
InChIKey: BHPMPNLYBIODNW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 430.64, ALogP 5.84, HBA 4, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)NCc3ccccc3Cl)N2C1=O
InChIKey: RVPADPWBPUKLFM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 512.04, ALogP 3.65, HBA 6, HBD 2, PSA 103.23, QED 0.5
Compound (SMILES): CC1=C(C)C[S+]([O-])N(c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: FSFPBAKZIXJWSY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.41, ALogP 1.15, HBA 4, HBD 1, PSA 86.46, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)c(C)c1
InChIKey: ZIGIOZIIMXKZIM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.42, ALogP 4.72, HBA 4, HBD 1, PSA 64.24, QED 0.52
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: IXQHYTPGCHHJGN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.4, ALogP 2.86, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1
InChIKey: NIVSMJLLQIGXHI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.42, ALogP 3.6, HBA 4, HBD 1, PSA 76.38, QED 0.65
Compound (SMILES): NC(S)=Nc1cccc2c[nH]nc12
InChIKey: UVXLTGRPKGRTCE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 192.25, ALogP 1.44, HBA 2, HBD 3, PSA 67.06, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccco1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIKey: HDRXIFSKMJSCSE-BQYQJAHWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.41, ALogP 2.65, HBA 4, HBD 0, PSA 67.59, QED 0.77
Compound (SMILES): O=C(COC(=O)C1CC1)Nc1ccc2[nH]c(O)nc2c1
InChIKey: JMXQVDILWQSADT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 275.26, ALogP 1.16, HBA 5, HBD 3, PSA 104.31, QED 0.73
Compound (SMILES): COCCCN=C(S)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: YPUYHTHSOJYOCJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 376.55, ALogP 3.25, HBA 5, HBD 1, PSA 40.96, QED 0.36
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: XISHVTWCFYEHKI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.42, ALogP 2.65, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O)N1CCN(Cc2ccccc2)CC1
InChIKey: PSHFOWBZYMLULJ-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 569.66, ALogP 4.78, HBA 5, HBD 0, PSA 78, QED 0.35
Compound (SMILES): O=C(CSc1nc(=O)n(Cc2ccco2)c2c1CCC2)NCc1ccc(F)cc1
InChIKey: BFAATLFQRDXVAU-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 413.47, ALogP 2.92, HBA 6, HBD 1, PSA 77.13, QED 0.48
Compound (SMILES): CN(CC(=O)NCCCc1ccccc1)Cc1ccc(Br)cc1
InChIKey: LPCQAMDBUSSJCA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 375.31, ALogP 3.63, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cccc(C)n2)C1
InChIKey: NMABMDJKHDGHDB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.91, ALogP 4.07, HBA 4, HBD 0, PSA 59.5, QED 0.71
Compound (SMILES): COc1ccc2nc(C)cc(NCc3ccc(F)cc3)c2c1
InChIKey: NWJCMSSQJWHTAI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 2595.25 nM (pChEMBL 5.590000152587891)
Descriptors: MW 296.35, ALogP 4.3, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): CCOC(=O)CSc1nc2c(c(=O)n(Cc3ccccc3Cl)c(=O)n2C)n1C
InChIKey: XXOBFJSJJGUUPJ-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 422.89, ALogP 1.79, HBA 9, HBD 0, PSA 88.12, QED 0.44
Compound (SMILES): CC1CCN(c2nc(CN3CCCCC3)nc3scc(-c4ccccc4)c23)CC1
InChIKey: RATWPNWVUUMXKZ-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.6, ALogP 5.58, HBA 5, HBD 0, PSA 32.26, QED 0.57
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)COC
InChIKey: HSMMEMZHOUCNPB-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 237.25, ALogP 1.45, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): COc1ccc(-c2nc3cnc(N(C)C)nc3n(C3CC3)c2=O)cc1
InChIKey: FRCGIQYPWFDFJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.38, ALogP 2.26, HBA 7, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): Cc1c(C=O)c2ccccc2n1CCOc1ccccc1
InChIKey: LXNOIWGACXKKNF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5399 nM (pChEMBL 5.269999980926514)
Descriptors: MW 279.34, ALogP 3.84, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): Cc1cc(/C=C(/C#N)c2cccc(F)c2)c(C)n1-c1cccnc1
InChIKey: SHQIVXLHSPWONZ-ZDLGFXPLSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.37, ALogP 4.69, HBA 3, HBD 0, PSA 41.61, QED 0.66
Compound (SMILES): Cc1nc2cnc(N3CCNCC3)nc2n(C2CC2)c1=O
InChIKey: ITBYRNJIFJOITB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.34, ALogP 0.24, HBA 7, HBD 1, PSA 75.94, QED 0.85
Compound (SMILES): COc1ccc(CNCc2ccc3c(c2)OCO3)cc1Br.O=C(O)C(=O)O
InChIKey: FFWPWJCUFAABLI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.21, ALogP 3.48, HBA 4, HBD 1, PSA 39.72, QED 0.9
Compound (SMILES): Cn1c(CN2CCCCC2)nc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIKey: VFEQHYAFNZLBOE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.5, ALogP 3.5, HBA 5, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): O=C(CNCc1ccco1)Nc1ccc(Oc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: KEOZSADUKKCKJN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 322.36, ALogP 3.8, HBA 4, HBD 2, PSA 63.5, QED 0.69
Compound (SMILES): Nc1cc(=O)[nH]c(=O)n1CC1CC1
InChIKey: VYJBMCHPACGHFR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 181.19, ALogP -0.47, HBA 4, HBD 2, PSA 80.88, QED 0.65
Compound (SMILES): Cc1ccccc1-n1c(=S)[nH]c2nc3c(cc2c1=O)CCCC3
InChIKey: VUFGQVPYRLXXRB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 323.42, ALogP 3.63, HBA 4, HBD 1, PSA 50.68, QED 0.7
Compound (SMILES): CC(=O)N1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3)o2)CC1
InChIKey: JRGSRZHSIOAGDW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.86, ALogP 3.44, HBA 3, HBD 0, PSA 36.69, QED 0.78
Compound (SMILES): Cc1cc(OCC(=O)NNC(=S)NC(=O)c2cccs2)ccc1Cl
InChIKey: GQAHDJSGLJVWPS-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1656 nM (pChEMBL 5.78000020980835)
Descriptors: MW 383.88, ALogP 2.42, HBA 5, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2cc3cc(OC)ccc3nc2O)cc(OCC)c1OCC
InChIKey: USDIPPGRMBJZNA-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 454.52, ALogP 4.42, HBA 7, HBD 1, PSA 90.35, QED 0.48
Compound (SMILES): Cc1ccc(N2CCN(C3=NC(=O)C(Cc4ccccc4)S3)CC2)cc1
InChIKey: XQGZDDMORODVLK-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.5, ALogP 3.36, HBA 4, HBD 0, PSA 35.91, QED 0.84
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c1CCCNC2=O
InChIKey: BYICAFNFOJCWNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 296.35, ALogP 1.56, HBA 5, HBD 2, PSA 84.5, QED 0.83
Compound (SMILES): O=C(c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1)N1CCCCC1
InChIKey: YDINMXBDMOEVMK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.94, ALogP 4.45, HBA 2, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: GIOYGECUVPWYHF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 3.1, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): O=C(O)CCN1C(=S)CSC1=S
InChIKey: ROONOSCQTGQBKL-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 221.33, ALogP 1.12, HBA 4, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): Cc1cc(C)n2nc(C(=O)NC(c3ccccc3)c3ccccc3)nc2n1
InChIKey: OKDRJZGAAGTERS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.42, ALogP 3.26, HBA 5, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1
InChIKey: DBKIVAXXPXBDSK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 416.59, ALogP 3.28, HBA 6, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=C(O)CC(CCc1ccccc1)OC1OC(CO)C(O)C(O)C1O
InChIKey: HRYIDVZLDQBLFF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 30930 nM (pChEMBL 4.510000228881836)
Descriptors: MW 356.37, ALogP -0.72, HBA 7, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: KAXQICHKDANTBV-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.3, ALogP 3.04, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N/C=C(\C#N)c3nc4cc(Cl)ccc4o3)cc2)nc(OC)n1
InChIKey: YHZAOWPSFDJPIA-OUKQBFOZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 512.94, ALogP 4.07, HBA 10, HBD 2, PSA 152.26, QED 0.33
Compound (SMILES): Clc1ccc(CSc2snnc2-c2ccccc2)cc1
InChIKey: FIQDMQBYZMJYRT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.85, ALogP 5.15, HBA 4, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NCc1ccc2c(c1)OCO2
InChIKey: WAOOVGXHJSXCRF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.39, ALogP 2.73, HBA 7, HBD 2, PSA 116.1, QED 0.56
Compound (SMILES): CC1=C(SCCC#N)S/C(=C2\SC(C)=C(SCCC#N)S2)S1
InChIKey: WZGZKOJPIUYGCY-BUHFOSPRSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.68, ALogP 6.74, HBA 8, HBD 0, PSA 47.58, QED 0.45
Compound (SMILES): N=C(NC(=O)c1ccc(Cl)cc1)N1N=CCC1c1ccccc1
InChIKey: OBOGBBFAPGOWMB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.79, ALogP 3.44, HBA 3, HBD 2, PSA 68.55, QED 0.66
Compound (SMILES): CC(C)Sc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1
InChIKey: YBOIOOGZDRFKRI-INIZCTEOSA-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 402.52, ALogP 4.86, HBA 6, HBD 2, PSA 93.04, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Br)o2)cc1S(=O)(=O)N(C)C
InChIKey: KUYNNQWEBFUDMS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.26, ALogP 2.85, HBA 4, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): O=C(CCn1cccc1)Nc1cc(F)ccc1F
InChIKey: OHUGBNOFQYRUSV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 250.25, ALogP 2.8, HBA 2, HBD 1, PSA 34.03, QED 0.89
Compound (SMILES): COc1ccc(CCNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OC
InChIKey: NYKHZQZVEDDAKR-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.57, ALogP 3.52, HBA 8, HBD 1, PSA 75.64, QED 0.69
Compound (SMILES): O=c1c(=NNc2ccccc2Cl)c(=O)c2ccccc12
InChIKey: OFJOYDJTXCDYHM-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.7, ALogP 2.02, HBA 4, HBD 1, PSA 58.53, QED 0.73
Compound (SMILES): CN1Cc2ccccc2CC1CNCc1c(C(=O)N2CCCC2)nc2ccccn12
InChIKey: BHRNUPTYGZIEPY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.53, ALogP 2.72, HBA 5, HBD 1, PSA 52.88, QED 0.71
Compound (SMILES): N=Nc1c(O)n(CC(=O)Nc2ccccc2)c2ccccc12
InChIKey: URCLQIZBPAEZJP-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 294.31, ALogP 3.65, HBA 5, HBD 3, PSA 90.47, QED 0.64
Compound (SMILES): COC(=O)c1cc(-c2cccc(OC)c2)on1
InChIKey: BUYQDAXEBRVQAB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 233.22, ALogP 2.14, HBA 5, HBD 0, PSA 61.56, QED 0.76
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nnc(C3CCCCC3)n2CC)c1
InChIKey: IDTMOBIUVFKTDH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.55, ALogP 4.25, HBA 7, HBD 1, PSA 86.11, QED 0.51
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)nc2c1CCCC2)N1CCOCC1
InChIKey: LFYLXGDMELEHEI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.49, ALogP 2.97, HBA 5, HBD 0, PSA 55.32, QED 0.61
Compound (SMILES): O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1
InChIKey: RTAIKKNPIZCXMR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.42, ALogP 1.53, HBA 7, HBD 1, PSA 118.54, QED 0.7
Compound (SMILES): CN1C[C@@H]2C(c3ccc(Cl)nc3)C3(c4ccccc4)CC2(C3)[C@H]1c1ccccc1
InChIKey: XILORIGEVHNAMQ-YZZOXBBJSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.95, ALogP 5.85, HBA 2, HBD 0, PSA 16.13, QED 0.51
Compound (SMILES): O=C(CC1CCCCC1)NCc1cn2ccsc2n1
InChIKey: SQFRRAPKWAKAIC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 277.39, ALogP 2.98, HBA 4, HBD 1, PSA 46.4, QED 0.93
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccoc1C
InChIKey: MQOKGQDABSINFI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.25, ALogP 3.06, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): Cn1nnnc1SCC(=O)c1cccs1
InChIKey: HQSKYVLZCSYBDD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.31, ALogP 1.25, HBA 7, HBD 0, PSA 60.67, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1
InChIKey: ZUPLBGWJGOEFHU-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 462.57, ALogP 2.38, HBA 6, HBD 1, PSA 112.86, QED 0.53
Compound (SMILES): CCOc1cccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)c1
InChIKey: ITVXEPFDTHOZAN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.36, ALogP 3.33, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=C(Oc1ccc2ccc(OC(=O)N3CCCCCC3)cc2c1)N1CCCCCC1
InChIKey: ILORRXQSJWXAKL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 410.51, ALogP 5.59, HBA 4, HBD 0, PSA 59.08, QED 0.65
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1nc(-c2cccc3ccccc23)cs1
InChIKey: HJTUQIMNQDFMRP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 369.52, ALogP 4.82, HBA 4, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): Cc1cccc2cc3c(N)c(C(=O)N4CCOCC4)sc3nc12
InChIKey: KIOQMKSRJBIIET-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 > 3395 nM (pChEMBL 5.468999862670898)
Descriptors: MW 327.41, ALogP 2.81, HBA 5, HBD 1, PSA 68.45, QED 0.75
Compound (SMILES): CCOc1ccc(NC(=O)c2sc3nc(C)nc(N4CCOCC4)c3c2C)cc1
InChIKey: PIJFEPHIBRZXHI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.52, ALogP 3.8, HBA 7, HBD 1, PSA 76.58, QED 0.69
Compound (SMILES): NCCC[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: DMNXZKAVWOUOCC-MZKJRVPNSA-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 940.16, ALogP 3.81, HBA 9, HBD 11, PSA 303.72, QED 0.05
Compound (SMILES): C=CCNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: RTEQUIPYSDUEKA-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 261.31, ALogP 3.32, HBA 5, HBD 1, PSA 68.06, QED 0.51
Compound (SMILES): COc1ccc(-c2c(C)nc3c(-c4ccccn4)cnn3c2N)cc1
InChIKey: ILTUMSBUJWZLMR-UHFFFAOYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 331.38, ALogP 3.36, HBA 6, HBD 1, PSA 78.33, QED 0.62
Compound (SMILES): O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: DNQFKJQJWLOPJZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.89, ALogP 3.93, HBA 5, HBD 2, PSA 106.27, QED 0.46