lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(OCC(F)(F)C(F)F)cc1)c1ccncc1
InChIKey: DNJVQBHKTNOKQO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.26, ALogP 3.61, HBA 3, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): Nc1nc(CN2CCN(c3ccccn3)CC2)nc(Nc2ccc(F)cc2)n1
InChIKey: YHQWJNLLOVRYIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.43, ALogP 2.05, HBA 8, HBD 2, PSA 96.09, QED 0.69
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2)c1
InChIKey: DPXONMGMDOLANB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 510.44, ALogP 5.37, HBA 3, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): Oc1ccc(CNc2cccc(C(F)(F)F)c2)c2cccnc12
InChIKey: HWNPIGIJVNLLIF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.3, ALogP 4.57, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): c1ccc(-c2ccccc2-c2nc(-c3cccnc3)no2)cc1
InChIKey: IIYJBJQVZSYERE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.33, ALogP 4.47, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): Nc1nc(O)c2nc(SCc3ccccc3Br)n(C3OC(CO)C(O)C3O)c2n1
InChIKey: XOBSYPQOVFJWKI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 484.33, ALogP 0.78, HBA 11, HBD 5, PSA 159.77, QED 0.33
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCCc2c[nH]c3ccc(OC)cc23)cc1
InChIKey: JETOCURMLCHUQG-KHODNAPTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 583.69, ALogP 5.87, HBA 6, HBD 3, PSA 118.75, QED 0.14
Compound (SMILES): Cc1ccc(C(=O)c2oc3nc(C)cc(C)c3c2N)cc1
InChIKey: WLKBFVLTMISDCO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.33, ALogP 3.57, HBA 4, HBD 1, PSA 69.12, QED 0.73
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)c1ccc(C(=O)OC)cc1)c1ccc(C(=O)OC)cc1
InChIKey: NKJNKSSHBFOMDJ-GIJQJNRQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.54, ALogP 5.26, HBA 5, HBD 1, PSA 81.7, QED 0.41
Compound (SMILES): COC(=O)c1ccc(Sc2ccccc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)nc1
InChIKey: YHMIXQKHEMCXAC-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 457.53, ALogP 3.78, HBA 7, HBD 2, PSA 114.46, QED 0.52
Compound (SMILES): COC(=O)C1=NN(c2cccc3ccccc23)C2C(=O)N(c3ccccc3OC)C(=O)C12
InChIKey: MVWMIPNHUXMCRQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.43, ALogP 2.76, HBA 7, HBD 0, PSA 88.51, QED 0.47
Compound (SMILES): COCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIKey: MMXBJNREMODJCM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 358.47, ALogP 1.59, HBA 8, HBD 2, PSA 93.21, QED 0.55
Compound (SMILES): Cc1cc(O)nc2cc(Cl)ccc12
InChIKey: AMAMIEIWDWLEKT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 193.63, ALogP 2.9, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): O=C(Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1)c1ccco1
InChIKey: IXFAXMLZEWUMEH-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 358.74, ALogP 4.89, HBA 5, HBD 1, PSA 94.61, QED 0.52
Compound (SMILES): CCCCN=C(S)NC1CCCC1
InChIKey: XRDGYGHZLJGCFX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 200.35, ALogP 2.6, HBA 1, HBD 2, PSA 24.39, QED 0.31
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)COc4ccc(F)cc4)ccc3o2)cc1
InChIKey: CVTSEDLEVUKQPF-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 392.39, ALogP 4.66, HBA 5, HBD 1, PSA 73.59, QED 0.52
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1onc2c1CCCC2
InChIKey: HZTHLNSSPBRDRX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.34, ALogP 3.96, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): c1ccc(OCc2nnc3sc(C4COc5ccccc5O4)nn23)cc1
InChIKey: VZTALPISVQFMIG-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 366.4, ALogP 3.28, HBA 8, HBD 0, PSA 70.77, QED 0.55
Compound (SMILES): Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCC(C)C
InChIKey: UTPWLHSMTVVZMD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 253.26, ALogP 2.88, HBA 5, HBD 1, PSA 98.31, QED 0.64
Compound (SMILES): COc1cc(C(=O)OCC(=O)c2c[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1
InChIKey: DPFKIHTXPNGFQV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 452.46, ALogP 2.45, HBA 7, HBD 1, PSA 107.16, QED 0.41
Compound (SMILES): CN=C(S)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: PDAGOZUXRAONKQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.43, ALogP 3.95, HBA 3, HBD 1, PSA 27.96, QED 0.51
Compound (SMILES): CC(CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)n1ccnc1
InChIKey: FBXNSPKGKHSUHD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.38, ALogP 2.6, HBA 5, HBD 0, PSA 54.26, QED 0.83
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Cc1ccc(Cl)cc1
InChIKey: SPSKHDONTUOSKF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.99, ALogP 2.17, HBA 6, HBD 0, PSA 79.39, QED 0.61
Compound (SMILES): COc1cc(C(=O)NCCOc2cc(C)ccc2C(C)C)cc(OC)c1OC
InChIKey: LPDJALNJCBVSCB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.48, ALogP 3.95, HBA 5, HBD 1, PSA 66.02, QED 0.66
Compound (SMILES): Cc1cccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2c[nH]c3ccccc23)c1
InChIKey: ZSHCLQJTSSSARQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 421.53, ALogP 5.89, HBA 5, HBD 1, PSA 70.29, QED 0.36
Compound (SMILES): COC(=O)c1ccc(C23CC2(C(NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)C3)cc1
InChIKey: NDNWTFXUTFHCEG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.54, ALogP 5.76, HBA 3, HBD 1, PSA 55.4, QED 0.25
Compound (SMILES): O=[N+]([O-])c1c(NCCO)cc(N2CCC3(CC2)OCCO3)c2nonc12
InChIKey: UGCGKDBVRZGHFY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.35, ALogP 0.88, HBA 10, HBD 2, PSA 136.02, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(C)on3)no2)cc1OC
InChIKey: DWJXTZHTHXULTA-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 329.31, ALogP 2.91, HBA 7, HBD 1, PSA 99.62, QED 0.77
Compound (SMILES): C/C=C/c1ccc(OCCCCNCc2ccco2)c(OC)c1.O=C(O)C(=O)O
InChIKey: YGRTYFHEMXDJDS-CDQVLDCRSA-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 315.41, ALogP 4.27, HBA 4, HBD 1, PSA 43.63, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)CC2)cc1
InChIKey: SLADHNDVHKCEFU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 469.54, ALogP 3.6, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): CNC(=O)N1CCN(C(=O)NC)CC1
InChIKey: NOZDEWMEJBGAKZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 200.24, ALogP -0.72, HBA 2, HBD 2, PSA 64.68, QED 0.54
Compound (SMILES): O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)N1CCC(Cc2ccccc2)CC1
InChIKey: FALJHYMLTKUNGE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.5, ALogP 2.46, HBA 7, HBD 0, PSA 85.91, QED 0.49
Compound (SMILES): O=C(c1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: YQWAJVATCVZWSS-NFBKMPQASA-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 548.05, ALogP 6.12, HBA 6, HBD 1, PSA 80.12, QED 0.29
Compound (SMILES): CCc1ccc(CNC(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)CC2)cc1
InChIKey: GWAYDLSQKDWOGU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.63, ALogP 4.84, HBA 6, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)OCC2OC3OC(C)(C)OC3C2O)cc1
InChIKey: AFHPWODMQGXJFV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.33, ALogP 1.39, HBA 6, HBD 1, PSA 74.22, QED 0.85
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc2nccnc2c1
InChIKey: ASTVVEAVFHNUSH-ONEGZZNKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 243.22, ALogP 1.21, HBA 4, HBD 2, PSA 92.18, QED 0.79
Compound (SMILES): CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: VSLXTEWLHTXWQV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.3, ALogP 4.47, HBA 3, HBD 3, PSA 70.23, QED 0.67
Compound (SMILES): Cn1cccc1C(=O)OCC(=O)c1cc2ccccc2o1
InChIKey: BUCOFPLQJZFKOE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.28, ALogP 2.81, HBA 5, HBD 0, PSA 61.44, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2C)cc1
InChIKey: TZNPQGWBXPPFNV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 426.5, ALogP 3.3, HBA 8, HBD 1, PSA 95.34, QED 0.41
Compound (SMILES): COc1cc(-c2nnc(S)n2-c2ccc(Br)cc2)cc(OC)c1OC
InChIKey: UVBWPRXXJKRCLL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.3, ALogP 4.01, HBA 7, HBD 1, PSA 58.4, QED 0.63
Compound (SMILES): CC1CCN(CC(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)CC1.O=C(O)C(=O)O
InChIKey: OCSSJNFHFWIGJB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.47, ALogP 1.8, HBA 4, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): CCC1=[N+](CC(=O)c2ccc(C)cc2)CCn2c(C)ccc21.[Br-]
InChIKey: CUDODGHEYVNTNS-UHFFFAOYSA-M
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.41, ALogP 3.21, HBA 2, HBD 0, PSA 25.01, QED 0.63
Compound (SMILES): COc1cccc(C(=O)N2N=C(c3cccc(OC)c3)CC2(O)C(F)(F)F)c1
InChIKey: NKRDQTJLILLQRY-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 394.35, ALogP 3.2, HBA 5, HBD 1, PSA 71.36, QED 0.86
Compound (SMILES): COC(=O)c1cc(C#N)c(N2CCN(C)CC2)nc1C
InChIKey: JTOVNYSEYGCFRK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 274.32, ALogP 0.8, HBA 6, HBD 0, PSA 69.46, QED 0.74
Compound (SMILES): COc1ccc2c(c1)cc(CNc1ccc(OC)c(OC)c1)c(=O)n2CC(=O)Nc1ccccc1C
InChIKey: KVLFNWQTIPYYIV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 487.56, ALogP 4.59, HBA 7, HBD 2, PSA 90.82, QED 0.36
Compound (SMILES): COc1cccc(C2CC(=O)N3CN(c4cccc(Cl)c4C)CSC3=C2C#N)c1OC
InChIKey: ULIGHJUTGRUJAK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.97, ALogP 4.89, HBA 6, HBD 0, PSA 65.8, QED 0.65
Compound (SMILES): COc1ccc2[nH]c3c(NCCCOC(C)C)ncnc3c2c1
InChIKey: OMHXOARBWUURCK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 314.39, ALogP 3.35, HBA 5, HBD 2, PSA 72.06, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)c(OC)c1
InChIKey: ITMREHFWGWPHTR-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 467.57, ALogP 4.25, HBA 8, HBD 1, PSA 82.45, QED 0.31
Compound (SMILES): O=C(CNc1ccccc1)NNC1=NCCC1
InChIKey: XTNZCJYQMATSAZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 232.29, ALogP 0.91, HBA 4, HBD 3, PSA 65.52, QED 0.68
Compound (SMILES): CC(C)C(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIKey: QFZDFYNGWHOVTP-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 311.77, ALogP 2.55, HBA 4, HBD 0, PSA 66.69, QED 0.64
Compound (SMILES): CCC1=C(C(=O)OC)C(c2cc(OC)ccc2OC)C(C#N)=C(N)O1
InChIKey: PNCLBVVAKLFMRH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.37, ALogP 2.35, HBA 7, HBD 1, PSA 103.8, QED 0.82
Compound (SMILES): O=C(CSc1ccc(-c2ccc(F)cc2)nn1)N1CCCc2ccccc21
InChIKey: VMMFCQPGOLBILX-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 379.46, ALogP 4.35, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): O=c1ccn(-c2ccccc2)[nH]1
InChIKey: MKMDCEXRIPLNGJ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  46880 nM (pChEMBL 4.328999996185303)
Descriptors: MW 160.18, ALogP 1.17, HBA 2, HBD 1, PSA 37.79, QED 0.67
Compound (SMILES): Fc1ccc(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)cc1
InChIKey: ATKFQPJQNPDUPH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.46, ALogP 4.54, HBA 3, HBD 1, PSA 36.85, QED 0.56
Compound (SMILES): CC(C)c1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1
InChIKey: HSJCLUDQCDKMOW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 459.44, ALogP 5.45, HBA 4, HBD 1, PSA 65.79, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2nc(N)nc(N)n2)cc1
InChIKey: FCDAGJPZMQQGGM-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 245.29, ALogP 1.03, HBA 6, HBD 2, PSA 99.94, QED 0.83
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cccc2nsnc12
InChIKey: NZHCIBGJINLBQA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.36, ALogP 3.02, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2-n2cccc2)cc1
InChIKey: ANNBLPMBHNUPDK-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 399.45, ALogP 4.18, HBA 5, HBD 2, PSA 80.95, QED 0.53
Compound (SMILES): CCC(OC(=O)c1cc2sccc2n1C)C(=O)NCc1ccco1
InChIKey: CVOQWNSBXBOAPA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.41, ALogP 3.08, HBA 6, HBD 1, PSA 73.47, QED 0.7
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)C(C)(C)C)c1ccc(C(=O)OC)cc1
InChIKey: RMLWMIFCPNWELL-LFIBNONCSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.51, ALogP 5.2, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): CNC[C@@H](CC1CCCCC1)NC[C@H](CC(C)C)NCCc1cccc(C(F)(F)F)c1
InChIKey: AHJHRBOTDGSVSL-BJKOFHAPSA-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 441.63, ALogP 5.4, HBA 3, HBD 3, PSA 36.09, QED 0.38
Compound (SMILES): CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: UWYNGJTYLRVULU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.72, ALogP 5.07, HBA 3, HBD 1, PSA 62.55, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1oc(C)nc1C
InChIKey: QDTHQOSTOYYFHN-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 280.71, ALogP 3.21, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: ZKWNOZIFVDDCHO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for antagonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify TAAR1 Agonists. (Class of assay: confirmatory) 
Measurement: EC50 > 29913 nM (pChEMBL 4.52400016784668)
Descriptors: MW 503.45, ALogP 4.57, HBA 4, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C2CC(=O)N(c3ccccc3)C2=O)cc1OC
InChIKey: IHGRDDAMHPPGJJ-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 502.57, ALogP 4, HBA 7, HBD 0, PSA 77.54, QED 0.45
Compound (SMILES): COc1ccc(CN=C(S)Nc2ccccc2)cc1Cl
InChIKey: IRUNHOGJRPZECO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.82, ALogP 4.25, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)NCCc4ccc(C)cc4)C3)sc2c1
InChIKey: JHQSDRWALJHEOF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.58, ALogP 4.58, HBA 5, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)cc1
InChIKey: KKOXXKHZBQIPJF-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 251.29, ALogP 4.02, HBA 3, HBD 0, PSA 35.26, QED 0.7
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(-c4cccc(C)c4)nc4ccccc4n23)cc1
InChIKey: XJDDVUWRGSKVDZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476.54, ALogP 4.69, HBA 7, HBD 0, PSA 70.53, QED 0.37
Compound (SMILES): Cc1c(C(=O)O)sc2nc(/C=C/c3ccccc3OC(F)F)nc(O)c12
InChIKey: CHZJMGVWADKGMI-VOTSOKGWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.36, ALogP 4.18, HBA 6, HBD 2, PSA 92.54, QED 0.69
Compound (SMILES): NC(=O)c1ccc(Oc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIKey: NTFJJPIFMVYTIW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.28, ALogP 3.03, HBA 5, HBD 1, PSA 108.35, QED 0.59
Compound (SMILES): CC(=O)NCc1ccc(-c2csc(N)n2)s1
InChIKey: LZIBDLQALINWRY-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 253.35, ALogP 2.09, HBA 5, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): OC1=C2C(=Nc3ccccc3SC2c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: QHHDGIYLAPYUMT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.33, ALogP 7.24, HBA 3, HBD 1, PSA 32.59, QED 0.46
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)c2cnn(-c3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: YGUOAXLWNFZJHR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 534.66, ALogP 4.98, HBA 7, HBD 1, PSA 94.92, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc2c(c(C)nn2CC)c1Cl
InChIKey: FGEWDVKPONESEB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.72, ALogP 2.59, HBA 5, HBD 0, PSA 57.01, QED 0.8
Compound (SMILES): COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O
InChIKey: LMNZTLDVJIUSHT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.33, ALogP 2.49, HBA 6, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)NCc3ccco3)n2)cc1OCC
InChIKey: BISPFBIKTLHLRB-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 371.4, ALogP 2.05, HBA 8, HBD 1, PSA 104.3, QED 0.61
Compound (SMILES): Cc1cc(C)cc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccc(C)o2)c1
InChIKey: JHIJXQFWHKWNNO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.6, ALogP 5.64, HBA 4, HBD 1, PSA 62.55, QED 0.51
Compound (SMILES): CCOc1ccc(-c2nonc2NC(=O)c2oc3cc(C)ccc3c2C)cc1
InChIKey: CIFWJIIFILKYAV-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 377.4, ALogP 4.75, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1
InChIKey: ZXLLQLAPLZDJCK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.57, ALogP 1.73, HBA 7, HBD 1, PSA 97.41, QED 0.65
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2
InChIKey: QBWRRWOKRUXQFB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.94, ALogP 3.02, HBA 7, HBD 1, PSA 88.54, QED 0.63
Compound (SMILES): COc1cc(NC(=O)CS(=O)(=O)c2ccccc2)cc(OC)c1OC
InChIKey: OOPXFGMJIDVYCC-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 365.41, ALogP 2.12, HBA 6, HBD 1, PSA 90.93, QED 0.81
Compound (SMILES): CCOC(=O)C1CCN(C/C=C/c2ccccc2)CC1
InChIKey: PFUUDRIERFHNOV-RMKNXTFCSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 273.38, ALogP 2.97, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)ccc3C)CC2)c1
InChIKey: YKZANTUMDLBCNJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.54, ALogP 3.36, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCc2cccc(C)c2)CC1
InChIKey: MUNSKKNUUYGRAU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.58, ALogP 3.68, HBA 4, HBD 1, PSA 78.84, QED 0.72
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)C1
InChIKey: VDZBXDOFLWQBOE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.49, ALogP 3.93, HBA 6, HBD 0, PSA 63.91, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)[nH]c2-c2ccc(C)cc2)cc1
InChIKey: RYDOQLLESXOCQP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 489.6, ALogP 5.81, HBA 6, HBD 2, PSA 85.47, QED 0.29
Compound (SMILES): O=C(CC1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)NCCc1ccccc1
InChIKey: RSPQCACXHLGZOI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 503.03, ALogP 4.98, HBA 5, HBD 1, PSA 74.13, QED 0.49