lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN=C(S)NNC(=O)c1c(C)nc2cc(C)ccn12
InChIKey: DCLGSARYBSNVJH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.35, ALogP 1.1, HBA 4, HBD 3, PSA 70.79, QED 0.32
Compound (SMILES): CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO
InChIKey: RKTAVQJMPBYOOQ-VBOOUTDYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 532.6, ALogP 4.8, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): Cc1ccccc1N=C(S)Nc1ccc2[nH]c(O)nc2c1
InChIKey: RKYZCVVJDQFVKS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.37, ALogP 3.61, HBA 3, HBD 4, PSA 73.3, QED 0.33
Compound (SMILES): COc1cccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCCC3)c2=O)c1
InChIKey: VHQNYJITGUEPON-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 413.5, ALogP 2.67, HBA 7, HBD 1, PSA 82.33, QED 0.7
Compound (SMILES): Cc1cc(C)c2oc(C(=O)N3CCN(C)CC3)cc(=O)c2c1
InChIKey: OQZWQRPXJMEFIK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 300.36, ALogP 1.8, HBA 4, HBD 0, PSA 53.76, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: CULSAAANTMTVNI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.46, ALogP 3.9, HBA 5, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)N(Cc2ccccc2)c2ccccn2)cc(OC)c1OC
InChIKey: MINOCCGNCNQMLV-OUKQBFOZSA-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 404.47, ALogP 4.35, HBA 5, HBD 0, PSA 60.89, QED 0.52
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)o1
InChIKey: YRKAJCPZVCIZEW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.72, ALogP 3.1, HBA 4, HBD 0, PSA 58.95, QED 0.82
Compound (SMILES): Nc1nc(-c2ccccc2)c(-c2ccccc2)n1N
InChIKey: WXQOHYIZALVTPS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 250.31, ALogP 2.51, HBA 4, HBD 2, PSA 69.86, QED 0.69
Compound (SMILES): CC1=CSC2=NS(=O)(=O)CCN12
InChIKey: MMZULAVPNQJQBI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 204.28, ALogP 0.6, HBA 4, HBD 0, PSA 49.74, QED 0.58
Compound (SMILES): CN(CC(=O)Nc1nnc(S)s1)S(=O)(=O)c1cccc2cccnc12
InChIKey: ZIBPXXPCKBUYLU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.49, ALogP 1.63, HBA 8, HBD 2, PSA 105.15, QED 0.5
Compound (SMILES): COC(=O)c1cc(NC=C2C(=O)CC(C)(C)CC2=O)cc(C(=O)OC)c1
InChIKey: OBJQXVNFJIFVBD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.38, ALogP 2.51, HBA 7, HBD 1, PSA 98.77, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCNCC2)cc1.Cl
InChIKey: RKEDSCAQBATKDG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.35, ALogP 2.03, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): N=C(NOC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccncc1
InChIKey: SILRXERXOYEGDE-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 374.61, ALogP 3.49, HBA 5, HBD 2, PSA 84.3, QED 0.37
Compound (SMILES): Oc1cnn(-c2ccccc2)c1
InChIKey: PAIIFXHEHLRVNC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 160.18, ALogP 1.58, HBA 3, HBD 1, PSA 38.05, QED 0.69
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)cc1
InChIKey: LRXSMZGPCTYYSQ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 404.49, ALogP 5.55, HBA 5, HBD 2, PSA 75.36, QED 0.34
Compound (SMILES): CC(C(=O)Nc1ccccc1C(F)(F)F)n1nnc2sc3c(c2c1=O)CCCC3
InChIKey: ZQMOQFXCPWUIOG-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 422.43, ALogP 3.95, HBA 6, HBD 1, PSA 76.88, QED 0.69
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: GHLYPZJIELKYQM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.28, ALogP 1.01, HBA 3, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): O=c1cc(COc2ccc(Cl)cc2Cl)nc2scc(-c3ccccc3)n12
InChIKey: QNNATCSVCJVBFD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.29, ALogP 5.31, HBA 5, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)C(C)Sc2nnc(NCc3ccco3)s2)no1
InChIKey: JAWLCRRULHCMIH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.44, ALogP 3.16, HBA 9, HBD 2, PSA 106.08, QED 0.62
Compound (SMILES): CCc1ccc2occ(CC(=O)Nc3c(C(=O)Nc4ccc(OC)cc4)oc4ccccc34)c2c1
InChIKey: TWUANASCFJAWIS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 468.51, ALogP 6.18, HBA 5, HBD 2, PSA 93.71, QED 0.3
Compound (SMILES): O=C1[C@@H]2C3C=CC(O3)[C@@H]2C(=O)N1c1ccccc1
InChIKey: PUHQMJSQZPUXJP-CAODYFQJSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 241.25, ALogP 1.13, HBA 3, HBD 0, PSA 46.61, QED 0.55
Compound (SMILES): CCCCOc1ccc(-c2nnn(CCC(=O)N3CCOCC3)n2)cc1
InChIKey: QSASZDOECGNOLZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.43, ALogP 1.77, HBA 7, HBD 0, PSA 82.37, QED 0.67
Compound (SMILES): CC(C)CC(=O)Nc1ccc(Oc2ccc(NC(=O)CC(C)C)cc2)cc1
InChIKey: JGBRIJODLKOIFL-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 368.48, ALogP 5.45, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cccnc1Nc1ccc(Cl)c(Cl)c1
InChIKey: IAVSPSVAYDFADN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.19, ALogP 2.78, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): CN(Cc1nccn1C)C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1
InChIKey: PYCPGEWDUQFUDF-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 445.57, ALogP 2.4, HBA 5, HBD 1, PSA 70.47, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)NCc3cnn(C)c3)cc2)CC1
InChIKey: DHQQMELTAGPHAA-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 421.52, ALogP 1, HBA 6, HBD 1, PSA 96.77, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)Nc1nsc(-c2ccccc2)n1
InChIKey: HEZFVZZTHXEKJK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CO[C@@H]1COC(=O)[C@H](C)NC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)[C@H](C)NC(=O)C/C=C\[C@H]1C
InChIKey: UXFGDHMMNCODGO-IYLFNAGXSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 482.57, ALogP 1.29, HBA 8, HBD 2, PSA 129.26, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccc(OC)cc4)ccc3n2C(C)C)CC1
InChIKey: XUVOEKZZGXXJJI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.58, ALogP 4.15, HBA 7, HBD 1, PSA 88.93, QED 0.55
Compound (SMILES): CCc1ccccc1NC(=O)c1sc2nc(C)cc(COC)c2c1N
InChIKey: VLOIRLDIPVXILB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.46, ALogP 4.15, HBA 5, HBD 2, PSA 77.24, QED 0.72
Compound (SMILES): CCC1=NN2C(=N)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=O)N=C2S1
InChIKey: VYEHDCYQGAVBPT-MWSJVPHRSA-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 440.51, ALogP 3.48, HBA 7, HBD 1, PSA 112.25, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIKey: NQKNOZZNAVHUCD-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 402.47, ALogP 2.51, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: XBCLWKIZCRXDNG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.59, ALogP 4.51, HBA 7, HBD 3, PSA 113.44, QED 0.35
Compound (SMILES): COCCN(C(=O)COC(=O)CCC(=O)c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: JUZWQPMKZFORLI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 522.56, ALogP 1.66, HBA 9, HBD 2, PSA 153.79, QED 0.27
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2
InChIKey: ANPDPFTYZFBREO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 409.47, ALogP 2.5, HBA 8, HBD 0, PSA 82.37, QED 0.61
Compound (SMILES): CN(C)CC1c2ccccc2CSc2ccccc21.Cl
InChIKey: NGGLAOUIXGGBFF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 269.41, ALogP 3.99, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CCCCCC(=O)NC(=S)Nc1ccccc1C(=O)OC
InChIKey: XSMUAAHGNWAWMO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.4, ALogP 2.87, HBA 4, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): Cc1cccc(OCC(O)Cn2c(=N)n(Cc3ccccc3)c3ccccc32)c1.Cl
InChIKey: JKGZKWVMKCYRBG-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 387.48, ALogP 3.72, HBA 5, HBD 2, PSA 63.17, QED 0.51
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(Br)cc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: PXJQSSCVHZYFQA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 539.46, ALogP 5.13, HBA 6, HBD 1, PSA 84.42, QED 0.38
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCc3cccc(C)c3)c21
InChIKey: HAQIDVUQIUZEIF-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 451.39, ALogP 3.58, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccoc1C
InChIKey: NRXFZAJYKJKENE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 323.35, ALogP 3.47, HBA 5, HBD 0, PSA 72.37, QED 0.65
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)Nc4ccc(F)cc4)c3C2=O)cc1
InChIKey: KVSYKILCNKQTFS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.39, ALogP 4.25, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccccc1
InChIKey: MZXQZQFSQQBJOG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 729, 736, 843 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.39, ALogP 1.74, HBA 6, HBD 2, PSA 90.01, QED 0.48
Compound (SMILES): O=C(N1CCCCCC1)N1CCN(C(=O)N2CCCCC2)CC1
InChIKey: RYTLCLFGYXKAIF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.45, ALogP 2.21, HBA 2, HBD 0, PSA 47.1, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1S(=O)(=O)N1CCOCC1
InChIKey: QPTGVYHGVNPVQP-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 506.02, ALogP 3.16, HBA 5, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): C=CCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
InChIKey: GRWZIYVVMDBSHH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.8, ALogP 1.47, HBA 3, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): CCC1(CC)C(=O)NN(c2ccccc2)C1=O
InChIKey: MAGFGTMRZHCQFE-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 232.28, ALogP 1.87, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: KIADRUUKZYUBJR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.39, ALogP 3.33, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): CC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIKey: UKUNXKCCEPVTAU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 299.36, ALogP 3.21, HBA 6, HBD 0, PSA 60.92, QED 0.68
Compound (SMILES): O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCCCCC1
InChIKey: LJIQJJVIEDLDCD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.43, ALogP 3.95, HBA 4, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccco2)cc1
InChIKey: PXABABPKHDMQPP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.55, ALogP 5.03, HBA 7, HBD 1, PSA 97.8, QED 0.31
Compound (SMILES): COc1ccccc1CNc1nc(C)c(C(C)=O)s1
InChIKey: VDGCRTGHEWIBAL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 276.36, ALogP 3.27, HBA 5, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): O=C(O)CSSCC(=O)O
InChIKey: DLLMHEDYJQACRM-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 182.22, ALogP 0.54, HBA 4, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): COc1ccc(CN(C)C(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1F
InChIKey: FVATYOQXUAQGQV-UXBLZVDNSA-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 448.52, ALogP 2.53, HBA 5, HBD 0, PSA 76.15, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NCCc2ccc(Cl)cc2)c2cccs2)cc1
InChIKey: HIPSEDDHXXBMMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 491.03, ALogP 3.7, HBA 5, HBD 2, PSA 92.34, QED 0.47
Compound (SMILES): CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)Cc1cc(=O)n2ccsc2n1
InChIKey: WYDRCJJFCSCJTJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.34, ALogP 3.91, HBA 6, HBD 1, PSA 66.71, QED 0.62
Compound (SMILES): COCCN(C(=O)C1CCC1)c1nnc(-c2cccnc2)s1
InChIKey: WMFKCPREMNSKFH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.4, ALogP 2.38, HBA 6, HBD 0, PSA 68.21, QED 0.82
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)CN3C(=O)c4ccccc4C3=O)C2)cc1C
InChIKey: ZHNNYVKLTYBOAG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.47, ALogP 3, HBA 4, HBD 1, PSA 69.72, QED 0.81
Compound (SMILES): O=C(CCC(=O)N1CCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: DYUWOEYEOMZPFX-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 291.31, ALogP 1.94, HBA 4, HBD 1, PSA 92.55, QED 0.66
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc(Cl)cn1
InChIKey: PHXANJVXJQQMHT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.14, ALogP 3.41, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+]
InChIKey: MGFZNWDWOKASQZ-UHFFFAOYSA-M
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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 380.42, ALogP 0.95, HBA 6, HBD 2, PSA 105.17, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(CCSC)NC3=NS(=O)(=O)c4ccccc43)CC2)cc1
InChIKey: YGZICXHXLWTFPR-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 488.64, ALogP 2.2, HBA 7, HBD 1, PSA 91.31, QED 0.64
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2ccc(-c3cc(C)no3)s2)cc1
InChIKey: HYRXCDNDFOIUAR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.48, ALogP 3.94, HBA 6, HBD 0, PSA 72.64, QED 0.65
Compound (SMILES): CCC(C)(C)NC(=O)Cn1c(=O)ccc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIKey: DIOUZNFAJZWTEE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 433.57, ALogP 2.73, HBA 5, HBD 1, PSA 88.48, QED 0.76
Compound (SMILES): CC(NCC1CCCO1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: VZQIZMKHUZTELQ-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 281.31, ALogP 0.08, HBA 5, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: MVLGQUQJNXHVDN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.45, ALogP 3.22, HBA 5, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCN1CCOCC1.O=C(O)C(=O)O
InChIKey: XBGDBHGCHZEAEH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.48, ALogP 3.39, HBA 6, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): COc1ccc(O)c(C2(O)C(=O)c3ccccc3C2=O)c1
InChIKey: YBVSRMICQGBHNO-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 284.27, ALogP 1.67, HBA 5, HBD 2, PSA 83.83, QED 0.82
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1
InChIKey: VVTLSDHJFTTXCZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.79, ALogP 2.94, HBA 3, HBD 1, PSA 76.54, QED 0.94
Compound (SMILES): Cc1ccc(C)c(-n2nnnc2Sc2nc([N+](=O)[O-])nn2C)c1
InChIKey: DJUKKTLAOTXVJG-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.35, ALogP 1.47, HBA 10, HBD 0, PSA 117.45, QED 0.52
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N(Cc3nccn3C)C(C)C)no2)c2ccccc12
InChIKey: NKAYHYXLORBALQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 0, PSA 82.62, QED 0.41
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(O)nn2)c1
InChIKey: CSDDZZOIVFVNHQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.42, ALogP 2.26, HBA 6, HBD 2, PSA 112.49, QED 0.7
Compound (SMILES): CCCCNC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1
InChIKey: YSIUMUIOXPZLTP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 468.66, ALogP 3.47, HBA 10, HBD 3, PSA 122.89, QED 0.31
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)sc2nc(-c3ccccc3)cn12
InChIKey: IXRVOAYFKBIZKI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.41, ALogP 2.84, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CCN(C(c2ccccc2)c2ccccc2)CC3)cc1
InChIKey: AMUICTNOQMUHHP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.61, ALogP 5.8, HBA 3, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)cc1
InChIKey: GUNLMFXHJRNSJZ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.46, ALogP 2.35, HBA 6, HBD 3, PSA 114.93, QED 0.6
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(NC(=O)c2cccs2)c1
InChIKey: HZPDGPMIPCKQEC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.42, ALogP 4.15, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): Cc1cc(C(=O)N2CCCc3ccccc32)no1
InChIKey: MAGLJLLEEMOXLK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 242.28, ALogP 2.58, HBA 3, HBD 0, PSA 46.34, QED 0.77
Compound (SMILES): COc1ccccc1N
InChIKey: VMPITZXILSNTON-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 123.15, ALogP 1.28, HBA 2, HBD 1, PSA 35.25, QED 0.57
Compound (SMILES): C[N+](C)(C)CCN1C(=O)CSC1=O.[I-]
InChIKey: QTUVRHJKYKPOOS-UHFFFAOYSA-M
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 203.29, ALogP 0.39, HBA 3, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): CCCn1c(C)cc(C(=O)COc2ccc(-c3nnco3)cc2)c1C
InChIKey: NLTAPVVYKCEZDS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.4, ALogP 3.83, HBA 6, HBD 0, PSA 70.15, QED 0.61
Compound (SMILES): O=C(Nc1nccs1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YYFWSLAOKLGGFW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.83, ALogP 2.74, HBA 5, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N(C)N)c1S(C)(=O)=O
InChIKey: BVVQAYWIIQPCDG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.38, ALogP 1.77, HBA 5, HBD 1, PSA 76.29, QED 0.69
Compound (SMILES): COCCSc1ccccc1C(=O)Nc1ccccc1C(C)C
InChIKey: XWMOSCSMYMNAND-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 329.47, ALogP 4.8, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): O=C1c2ccccc2C(Nc2cccnc2)N1Cc1ccccc1Cl
InChIKey: CSJUVXOLRGMDOM-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71474 nM (pChEMBL 4.145999908447266)
Descriptors: MW 349.82, ALogP 4.5, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): CC(CCc1ccc(O)cc1)NC1C2CC3CC(C2)CC1C3
InChIKey: VLWUGTIBJUYQPX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.46, ALogP 4.13, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): Cc1ccc(SCC(=O)NC2=NC(=O)CS2)cc1
InChIKey: FBXNTDBIVNHSMU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 280.37, ALogP 1.83, HBA 4, HBD 1, PSA 58.53, QED 0.86