lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCOC(=O)c1ccco1)Cc1ccccc1
InChIKey: GJJQKYCKPLVBRP-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 259.3, ALogP 2.57, HBA 4, HBD 0, PSA 42.68, QED 0.75
Compound (SMILES): Cc1c2c(n3c(nc4ccccc43)c1C#N)N(CCN1CCOCC1)CC2
InChIKey: IVPXCZPECLZCAZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 361.45, ALogP 2.36, HBA 6, HBD 0, PSA 56.8, QED 0.72
Compound (SMILES): Nc1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: NMUSYJAQQFHJEW-SLPGGIOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: BNTWWSNVHHNEKN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.83, ALogP 0.58, HBA 9, HBD 1, PSA 117.22, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1ccccc1)C2
InChIKey: MIPCJURDXWBZGS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.42, ALogP 1.58, HBA 3, HBD 1, PSA 69.72, QED 0.9
Compound (SMILES): O=S(=O)(NC1=NCCCCC1)c1ccc2sc(NS(=O)(=O)c3ccc4ccccc4c3)nc2c1
InChIKey: DPEFNWGQICPJRJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 514.65, ALogP 4.5, HBA 7, HBD 2, PSA 117.59, QED 0.41
Compound (SMILES): CC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: ZAWRNIMKTIGMCT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.42, ALogP 2.91, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
InChIKey: SAOKZLXYCUGLFA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.57, ALogP 6.07, HBA 4, HBD 0, PSA 52.6, QED 0.23
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N2CCCC2)c1
InChIKey: QZTWDZQDTLZSQV-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 467.59, ALogP 4.06, HBA 5, HBD 1, PSA 82.86, QED 0.51
Compound (SMILES): COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCCCC2)cc1
InChIKey: ZITPQEBEVBBOMR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.47, ALogP 3.39, HBA 7, HBD 1, PSA 62.89, QED 0.77
Compound (SMILES): COCCN1CN=C(Nc2nc3ccccc3s2)NC1
InChIKey: UPTPAYQILKQVJV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.38, ALogP 1.53, HBA 7, HBD 2, PSA 61.78, QED 0.89
Compound (SMILES): FC(F)(F)c1nc(NCc2ccccc2)c2nnn(Cc3ccccc3)c2n1
InChIKey: QIBSQSHKWNCGTP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.37, ALogP 3.9, HBA 6, HBD 1, PSA 68.52, QED 0.57
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S
InChIKey: XPJMWYPSRSMRCE-VIZOYTHASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 473.79, ALogP 4.96, HBA 5, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3nc(O)cc(O)c3s2)c1
InChIKey: VMCSCJUVYIOWFY-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 15884 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.42, ALogP 3.14, HBA 7, HBD 3, PSA 95.34, QED 0.63
Compound (SMILES): CCOc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc(Cl)c1OS(C)(=O)=O
InChIKey: UCQFTNSJPWOZLQ-LDADJPATSA-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 477.97, ALogP 4.72, HBA 7, HBD 0, PSA 91.26, QED 0.34
Compound (SMILES): CC(=O)Nc1cccc(NC(S)=Nc2cccc3ccccc23)c1
InChIKey: RSLCHHVYDPFRJP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.43, ALogP 4.83, HBA 2, HBD 3, PSA 53.49, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)CC(C)NCCCN2CCCC2=O)cc1.O=C(O)C(=O)O
InChIKey: ZAIVFMGEUDPDEZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.43, ALogP 2.01, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1
InChIKey: FPNXIVROYZHXGI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.37, ALogP 2.4, HBA 8, HBD 3, PSA 149.26, QED 0.37
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(SC(=NC)Nc3ccc(F)cc3)C2=O)cc1
InChIKey: SVOSHJSTUCNJRQ-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.49, ALogP 4.08, HBA 5, HBD 1, PSA 71, QED 0.44
Compound (SMILES): O=C1CN(C(=O)COc2ccc(Cl)cc2)C(c2ccc(F)cc2)c2cc(Cl)ccc2N1
InChIKey: YVHSBZRZMALQHO-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 459.3, ALogP 5.08, HBA 3, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: NPTMAPJUWNRJAE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.02, ALogP 4.19, HBA 6, HBD 1, PSA 88.85, QED 0.4
Compound (SMILES): CC(=O)c1c(C)n(S(=O)(=O)c2ccc(Cl)cc2)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc12
InChIKey: HZZMMFUMGCWOIF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 537.45, ALogP 5.5, HBA 6, HBD 1, PSA 102.31, QED 0.33
Compound (SMILES): O=C(N/C(=C/c1ccccc1)C(=O)N1CCCCC1)c1ccco1
InChIKey: YKPNUUVTLHEZQT-JQIJEIRASA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 324.38, ALogP 3.06, HBA 3, HBD 1, PSA 62.55, QED 0.88
Compound (SMILES): Cc1cc(Nc2ccc3c(c2)OCCO3)c2ccccc2n1.Cl
InChIKey: SDEQNRYSXRHNPQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.34, ALogP 4.06, HBA 4, HBD 1, PSA 43.38, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1
InChIKey: GKFAYAHJIXXDLF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 536.65, ALogP 2.91, HBA 6, HBD 1, PSA 99.26, QED 0.45
Compound (SMILES): COc1ccccc1CNC(=O)CNC(=O)Cn1cnc2ccccc2c1=O
InChIKey: RPJUZYKUXAVJST-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.4, ALogP 0.84, HBA 6, HBD 2, PSA 102.32, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C)c1ccccc1
InChIKey: JKYQSZVUTGSXSR-OAHLLOKOSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 361.47, ALogP 2.18, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): COc1ccc(CN2CCN(CCc3ccccc3)C(CCO)C2)cc1Cn1cncn1
InChIKey: DIDNUGDNNSJBFT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 435.57, ALogP 2.45, HBA 7, HBD 1, PSA 66.65, QED 0.53
Compound (SMILES): CC(=O)c1ccc(COC(=O)c2ccccc2NC(=O)C(C)C)cc1
InChIKey: NFLUAHBRZVAOQC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.39, ALogP 3.84, HBA 4, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): O=C(NC1CCCCC1)c1cc(N2C(=O)CCC2=O)ccc1Cl
InChIKey: SABWKVMVPFPSBT-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 334.8, ALogP 3.06, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CC(C)CC(NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O
InChIKey: YGEZSSVRCYZXNQ-XFXZXTDPSA-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 439.26, ALogP 3.02, HBA 5, HBD 3, PSA 121.78, QED 0.54
Compound (SMILES): CCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)Nc3ccc(C)cc3)C4C2=O)CC1
InChIKey: SZDWVAVBKCXDIT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.51, ALogP 2.34, HBA 5, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): CC(C)CCc1noc(CN2CCN(c3ccc(Cl)cn3)CC2)n1
InChIKey: NWPNYWRAOYRGRL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.87, ALogP 3.03, HBA 6, HBD 0, PSA 58.29, QED 0.8
Compound (SMILES): O=C(OC1CCOC1=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: URBRGDOJSYVRBQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.37, ALogP 1.87, HBA 8, HBD 1, PSA 141.91, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)c(F)c3)CC2)cc1
InChIKey: JEYFUTBWKYTPLB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.49, ALogP 2.09, HBA 5, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): O=C(Cc1ccccn1)c1ccc(Cl)cc1
InChIKey: KXCOOLQUDZYTGG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 231.68, ALogP 3.16, HBA 2, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): Cc1cc(C)nc(CC(N)=O)n1
InChIKey: DZPOPCFOIZDWEK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 165.2, ALogP 0.12, HBA 3, HBD 1, PSA 68.87, QED 0.68
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: XPNQODNPTIJRHD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.42, ALogP 3.31, HBA 5, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1
InChIKey: QYQJQQGVLMAZDD-DHQHLYBYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 635.65, ALogP 9.2, HBA 3, HBD 0, PSA 29.54, QED 0.16
Compound (SMILES): Clc1ccccc1-c1ncc(-c2ccccc2)o1
InChIKey: IZRRJUCIEXYYBW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.7, ALogP 4.66, HBA 2, HBD 0, PSA 26.03, QED 0.67
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccccc2C(=O)O)cc1C(=O)O
InChIKey: HVFUYBNYHCZLSY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.25, ALogP 2.01, HBA 4, HBD 3, PSA 128.97, QED 0.72
Compound (SMILES): Cc1sc2nc(CSC(C)C(=O)N3CCOCC3)nc(O)c2c1C
InChIKey: JPSVUCHTZIKBAC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.5, ALogP 2.49, HBA 7, HBD 1, PSA 75.55, QED 0.89
Compound (SMILES): O=C(CON1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: GANHWTJKFCGMQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.27, ALogP 2.1, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)C1(n2cncn2)Oc2ccccc2C1O
InChIKey: WJHUOYXIBZLMEM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.2, ALogP 3.25, HBA 6, HBD 1, PSA 77.24, QED 0.71
Compound (SMILES): O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2C2c3ccccc3C=NN21
InChIKey: ZNANFPLECXFFTR-UEEAVMEZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 505.96, ALogP 5.25, HBA 5, HBD 0, PSA 70.05, QED 0.28
Compound (SMILES): Cc1cccc(NC2=NC(=S)N(c3ccc(C(=O)O)cc3)C23CCCCC3)c1
InChIKey: WEPHCBUVIYTZPW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.51, ALogP 5.01, HBA 3, HBD 2, PSA 64.93, QED 0.72
Compound (SMILES): CC(=O)c1ccc(OC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: RWXIDZFXLSBCHT-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 308.29, ALogP 3.21, HBA 5, HBD 0, PSA 73.58, QED 0.32
Compound (SMILES): Cn1cc(C(C[N+](=O)[O-])c2ccccc2)c2ccccc21
InChIKey: RZQOLNRNTNCIGV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.33, ALogP 3.59, HBA 3, HBD 0, PSA 48.07, QED 0.54
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)Cn1nc(-c2cccs2)ccc1=O
InChIKey: FCOSKSZVVQBWHJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.84, ALogP 3.57, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)NC(C)c2ccccc2)cc1
InChIKey: RBSPXEPGTCKEKY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 389.48, ALogP 2.19, HBA 4, HBD 3, PSA 104.37, QED 0.68
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: DHWVFHMWJDFWRS-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 400.46, ALogP 1.51, HBA 5, HBD 2, PSA 104.39, QED 0.68
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1
InChIKey: VPBDWNHJPXRKRA-DVMWJLJYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.43, ALogP 5.62, HBA 1, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): Cc1cc(C)nc(N=C(N)Nc2cccc(OCc3ccccc3)c2)n1
InChIKey: WUJQDEZSNSBLJB-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.42, ALogP 3.73, HBA 4, HBD 2, PSA 85.42, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)CCC2CC(C)(C)OC2=O)cc1
InChIKey: PMCTZEBOBSGIFA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 275.35, ALogP 3.06, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CC(=O)c1cc(C#N)c(SCCC(C)C)nc1C
InChIKey: PEHZIMXGJRCCQT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.38, ALogP 3.6, HBA 4, HBD 0, PSA 53.75, QED 0.6
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2cn(C)cn2)c1
InChIKey: VLCOIUGHZMZEAW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 281.34, ALogP 0.91, HBA 5, HBD 1, PSA 73.22, QED 0.88
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)c2nccn2C)c1
InChIKey: LCOKQIBYZNSVPT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.35, ALogP 0.9, HBA 5, HBD 0, PSA 72.27, QED 0.79
Compound (SMILES): CCOCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)OC)cc1
InChIKey: FOBFUTWGABMBHN-RVDMUPIBSA-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 316.36, ALogP 1.92, HBA 5, HBD 1, PSA 88.42, QED 0.34
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: XHDUSNGWGJDSIW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.51, ALogP 2.85, HBA 4, HBD 3, PSA 65.21, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(Sc2ncccc2C(=O)Nc2ccc(F)cc2)cn1
InChIKey: GZKSGGUOGSWEIA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.42, ALogP 3.98, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCC(=O)NN)cc2O)cc1
InChIKey: FMXIAFKGONZVJZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 354.37, ALogP 1.83, HBA 6, HBD 4, PSA 122.49, QED 0.3
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(Br)o1
InChIKey: WZCBCFRIDOSOSM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.3, ALogP 3.77, HBA 4, HBD 2, PSA 88.41, QED 0.62
Compound (SMILES): O=C(Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIKey: KICIPTGTUKQJNN-STQMWFEESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.42, ALogP 4.99, HBA 4, HBD 1, PSA 63.57, QED 0.32
Compound (SMILES): COc1cccc(OCc2cc(C(=O)N3CCN(C)C(c4ccccc4)C3)no2)c1
InChIKey: XIDSGMJTLWWMLC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 407.47, ALogP 3.39, HBA 6, HBD 0, PSA 68.04, QED 0.62
Compound (SMILES): COc1ccc(-c2cn3nc(N4CCCC(C(=O)Nc5ccc(Cl)cc5C)C4)sc3n2)cc1
InChIKey: IBDIUHKCWRLRTG-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 482.01, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.42
Compound (SMILES): Cc1ccc(C(O)c2nccn2C)o1
InChIKey: XODOLRXSMDLCKO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 192.22, ALogP 1.4, HBA 4, HBD 1, PSA 51.19, QED 0.78
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccc(F)c1
InChIKey: RYJBPOCJNPNZCL-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.43, ALogP 3.55, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N3CCC(c4ccccc4)CC3)no2)c(Cl)c1
InChIKey: PPIBYPZLZCSEOU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.9, ALogP 4.94, HBA 5, HBD 0, PSA 64.8, QED 0.56
Compound (SMILES): Cc1csc(C(=O)O)c1NC(=O)c1ccc(F)cc1
InChIKey: XPNXDSVDVRRBOF-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 279.29, ALogP 3.15, HBA 3, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): CCc1ccccc1NC(=O)Nc1cc(C(=O)NCc2ccc(C(C)C)cc2)ccc1N1CCCC1
InChIKey: HKIJTCCOOGQNGD-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 484.64, ALogP 6.55, HBA 3, HBD 3, PSA 73.47, QED 0.34
Compound (SMILES): CCOc1ccc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIKey: MEBXDOBRXVABEL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.43, ALogP 4.64, HBA 4, HBD 1, PSA 67.6, QED 0.73
Compound (SMILES): Cc1cccc(N2C(=O)C(Cl)=C(N3CCN(CCO)CC3)C2=O)c1
InChIKey: PMSNNCFGJKUJPX-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 349.82, ALogP 0.93, HBA 5, HBD 1, PSA 64.09, QED 0.82
Compound (SMILES): O=C(C[n+]1ccc(C(=O)NN=Cc2ccc(Cl)cc2Cl)cc1)c1ccccc1.[Br-]
InChIKey: QRVPSZDBRORXPH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.28, ALogP 3.93, HBA 3, HBD 1, PSA 62.41, QED 0.29
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc(C)c1C
InChIKey: VGFUCZMOAPIEJW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.46, ALogP 3.45, HBA 6, HBD 1, PSA 92.78, QED 0.61
Compound (SMILES): COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: MTVSVMQSCBDJGH-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 424.46, ALogP 2.25, HBA 6, HBD 2, PSA 107.88, QED 0.61
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3oc(=O)n(Cc4ccccc4)c3c2)cc1
InChIKey: HQDHNRPNATUCTA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.42, ALogP 3.88, HBA 4, HBD 1, PSA 64.24, QED 0.58
Compound (SMILES): CNCCCCOc1ccc(C(C)(C)C)cc1Cl.O=C(O)C(=O)O
InChIKey: YRNGBDZEMMQNNX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 269.82, ALogP 4.02, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CCOC(=O)C1CCCN(CC(=O)NC2=Nc3ccccc3N=C(C)C2c2ccccc2)C1
InChIKey: LRMBMBPGFKLKDE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.55, ALogP 4, HBA 6, HBD 1, PSA 83.36, QED 0.7
Compound (SMILES): CC(C)C1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIKey: LDYURYAXCISGAL-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 334.38, ALogP 3.09, HBA 6, HBD 1, PSA 113.68, QED 0.89
Compound (SMILES): Cc1cccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)c1
InChIKey: UJLMCFOZGMQZEK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 420.6, ALogP 3.5, HBA 4, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): Cc1ccc(N2C(=O)N(CC(=O)c3cc(C)ccc3C)C(=O)C2C)cc1
InChIKey: MTUGHEPODGNLFD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.42, ALogP 3.65, HBA 3, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): CC(C)(C)c1ccccc1OCCOCCNCc1ccccc1.O=C(O)C(=O)O
InChIKey: OAYBGKCDRQNOFP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.47, ALogP 4.17, HBA 3, HBD 1, PSA 30.49, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(OC)cc3)nc2c1
InChIKey: QIQVYRIXCFLXFM-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.49, ALogP 3.36, HBA 7, HBD 1, PSA 98.5, QED 0.6
Compound (SMILES): CCOc1ccccc1N=C(S)NC1CC2CCC1C2
InChIKey: AIWJTJUBCUJDJF-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 290.43, ALogP 3.78, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): O=C(NCC(=O)N(c1ccc(Cl)cc1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1
InChIKey: GUUZMXDUZLUOKW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 480.95, ALogP 3.89, HBA 5, HBD 2, PSA 104.54, QED 0.51
Compound (SMILES): N#CC1=C(N)N(c2ccc(F)cc2)C2=C(C1c1ccc(O)cc1)S(=O)(=O)CC2
InChIKey: XEKBBHLTGFJQJJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.43, ALogP 2.86, HBA 6, HBD 2, PSA 107.42, QED 0.81
Compound (SMILES): CC1CCCCC12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3cccs3)CC1)C2=O
InChIKey: LGKSDRNZZTZIBY-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.57, ALogP 1.08, HBA 6, HBD 1, PSA 107.1, QED 0.69
Compound (SMILES): CCOC(=O)c1nnc2c(-c3ccc(F)cc3)c(C)nn2c1N
InChIKey: VQDWIKARJKCJMN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.31, ALogP 2, HBA 7, HBD 1, PSA 95.4, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(C(=O)NN)n(Cc2ccc(F)cc2)n1
InChIKey: OMYGSOKHINHYPX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.34, ALogP 1.97, HBA 4, HBD 2, PSA 72.94, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)NC1c1ccc(Cl)cc1
InChIKey: GSZFQLJWKZCIKQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.95, ALogP 3.47, HBA 5, HBD 2, PSA 73.91, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)CN2CCCCCCC2)no1.O=C(O)C(=O)O
InChIKey: JFMSEFKJOBASMY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.33, ALogP 2.19, HBA 4, HBD 1, PSA 58.37, QED 0.89
Compound (SMILES): Cc1oc2c(c(=O)c1C)C(=O)CC(c1ccccc1)C2
InChIKey: HBQXSGQRPONNLL-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 268.31, ALogP 3.17, HBA 3, HBD 0, PSA 47.28, QED 0.8