lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KDOFPFPSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1-c1ccccc1SC2
InChIKey: SRVAQVQBXLLWPP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.42, ALogP 3.76, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1cc(C)c2nc3sc(C(=O)N4CCOCC4)c(N)c3cc2c1
InChIKey: XVUPONBBOMLUHA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 341.44, ALogP 3.12, HBA 5, HBD 1, PSA 68.45, QED 0.74
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)NCC1CCCO1
InChIKey: JSQCYWGKEFQZMS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.44, ALogP 1.57, HBA 8, HBD 1, PSA 94.3, QED 0.66
Compound (SMILES): CCCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BSKTUHNVSUEWFF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.55, ALogP 1.57, HBA 9, HBD 0, PSA 98.51, QED 0.48
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: OPLIMYSLUQZSNB-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 357.2, ALogP 3.83, HBA 5, HBD 1, PSA 90.06, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(C(=O)NNC(=O)CCNC(=O)c2ccccc2)cc1
InChIKey: SMEHXUNPJWBTGB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.46, ALogP 2.11, HBA 4, HBD 3, PSA 90.54, QED 0.61
Compound (SMILES): Cc1nc(NC(=O)CN2CCOCC2)sc1-c1ccccc1
InChIKey: JZLYOLMLWUIMGJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.41, ALogP 2.39, HBA 5, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): CCC1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccccc2)C1
InChIKey: QCJZJNHXGQJFIG-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 328.8, ALogP 3.8, HBA 3, HBD 1, PSA 52.9, QED 0.93
Compound (SMILES): Cc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)nc(O)c1C
InChIKey: YDEVZGCNVOSAQN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 371.51, ALogP 3.37, HBA 5, HBD 1, PSA 66.32, QED 0.64
Compound (SMILES): Cc1ccc(NC2=NC(=O)C(CC(=O)O)S2)cc1
InChIKey: QKEZXBBAQDLHKN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.31, ALogP 1.88, HBA 4, HBD 2, PSA 78.76, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)C1CC1
InChIKey: MWPWBJOBJRJKKU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.32, ALogP 3.78, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: OCHJQSGPTPSQRW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.97, ALogP 3.71, HBA 6, HBD 1, PSA 95.75, QED 0.61
Compound (SMILES): CN(C)CCNc1ccccn1
InChIKey: PBPMFHCGVZTYHV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 165.24, ALogP 1.06, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): COc1ccc(OC)c(C(C)NC(C)=O)c1
InChIKey: BUOMEROGFUNAQY-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 223.27, ALogP 1.9, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: IWEUGZAFQLPLDW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.54, ALogP 2.97, HBA 6, HBD 0, PSA 81.38, QED 0.56
Compound (SMILES): O=C(c1cc(F)c(F)cc1Cl)N1CCOCC1
InChIKey: ZJDRUSPIXPCEAM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 261.65, ALogP 2.09, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CCN(CC)CCNC(=O)CCCCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O
InChIKey: BSIUGAYBALUZTD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 432.52, ALogP 1.49, HBA 7, HBD 2, PSA 113.5, QED 0.39
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: RUUPOOPTFUZBQW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.54, ALogP 3.49, HBA 5, HBD 2, PSA 104.39, QED 0.58
Compound (SMILES): CC(=O)C1CCC2C3CCC4=CC(=O)CC[C@@]4(C)C3CC[C@]12C
InChIKey: RJKFOVLPORLFTN-GKKRWQMFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1Cl
InChIKey: ODEMERYPIPGBCJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.87, ALogP 3.15, HBA 5, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): O=C(COC(=O)Cc1ccc(Cl)cc1Cl)Nc1ccccc1OC(F)F
InChIKey: WMBCKJCNYMXVOZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.2, ALogP 4.32, HBA 4, HBD 1, PSA 64.63, QED 0.7
Compound (SMILES): O=S(=O)(c1c(F)cccc1F)N1CCN(Cc2c(O)ccc3ccccc23)CC1
InChIKey: PLJQDTKWUCMTRX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 418.47, ALogP 3.33, HBA 4, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): COc1ccc(C2=NN(C(=O)CN3CCCCC3)C(c3ccc(OC)cc3)C2)cc1
InChIKey: SQPGLXNRQXOGLG-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 407.51, ALogP 3.87, HBA 5, HBD 0, PSA 54.37, QED 0.73
Compound (SMILES): COc1ccc(C(=O)NN2C(=O)C3C4C=CC(O4)C3C2=O)cc1
InChIKey: NVTXREHUIIOIME-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.3, ALogP 0.28, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(C(=O)NNC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIKey: AAZGEHMTFFNNIP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.38, ALogP 1.15, HBA 5, HBD 3, PSA 121.8, QED 0.4
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccc(OC)cc2)sc2c1CCCCC2
InChIKey: ZTKSVPYTXQOQJZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.56, ALogP 5.23, HBA 5, HBD 2, PSA 59.92, QED 0.24
Compound (SMILES): COc1ccc(-n2c(SC(C)C(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1
InChIKey: KBUMEMHFRHPHDD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.39, ALogP 5.86, HBA 6, HBD 1, PSA 69.04, QED 0.36
Compound (SMILES): COC(=O)c1nc(N)sc1-c1ccccc1
InChIKey: FKNMSTRVGQEASS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.28, ALogP 2.18, HBA 5, HBD 1, PSA 65.21, QED 0.81
Compound (SMILES): COc1ccc(OCCSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1
InChIKey: OAXHSFFQNSVVBU-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 481.41, ALogP 4.27, HBA 7, HBD 1, PSA 78.27, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc21
InChIKey: WTCULAKBZBGZNY-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 403.48, ALogP 2.11, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): CCC1Cc2c(nc(N)c3c(N)nc(N4CCCCC4)c(C#N)c23)O1
InChIKey: MYWZRGQQWJZCHQ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.42, ALogP 2.37, HBA 7, HBD 2, PSA 114.08, QED 0.86
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)n1C
InChIKey: DQIUDACEQOLPDH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 466.52, ALogP 1.85, HBA 11, HBD 1, PSA 130.94, QED 0.32
Compound (SMILES): C=CCn1c(S)nnc1-c1cc(Cl)ccc1OC
InChIKey: LXQKOJKJTSRPSW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.77, ALogP 3.08, HBA 5, HBD 1, PSA 39.94, QED 0.69
Compound (SMILES): Cc1cc2nc(C3CCN(Cc4nnnn4Cc4cccs4)CC3)[nH]c2cc1C
InChIKey: PUUYHYGBZGDZJR-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 407.55, ALogP 3.66, HBA 7, HBD 1, PSA 75.52, QED 0.55
Compound (SMILES): CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)C2c2ccc(OC)cc2)cc1C
InChIKey: QWCMPDSDUTVZMW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.51, ALogP 4.97, HBA 6, HBD 1, PSA 88.96, QED 0.48
Compound (SMILES): COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1
InChIKey: SDGKRVYQTDGUFI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.34, ALogP 3.7, HBA 6, HBD 2, PSA 123.71, QED 0.5
Compound (SMILES): OCCN1CCN(c2[nH]cnc3ncnc2-3)CC1
InChIKey: GSYXUTXBOPAVMZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.29, ALogP -0.58, HBA 6, HBD 2, PSA 81.17, QED 0.76
Compound (SMILES): Cc1ccc(-n2nc3c(S)nnc(C)c3c2C)cc1
InChIKey: KCGYRJGFRLIWJP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 270.36, ALogP 3.03, HBA 5, HBD 1, PSA 43.6, QED 0.69
Compound (SMILES): Clc1ccc(-c2nnc(C3CCCCC3)o2)cc1
InChIKey: ASRSXDRAEGLYDZ-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 = 1887 nM (pChEMBL 5.71999979019165)
Descriptors: MW 262.74, ALogP 4.44, HBA 3, HBD 0, PSA 38.92, QED 0.8
Compound (SMILES): Cc1cnn(C(=O)c2cc(-c3ccccc3)nc3ccccc23)c1.Cl
InChIKey: LXPBRXOGEAGLKM-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 313.36, ALogP 4.1, HBA 4, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): CC(C)(C)SCCSC1=CC(=O)CC(c2ccccc2)C1
InChIKey: FGLLLXZNBRZFPT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.52, ALogP 5.28, HBA 3, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): N#Cc1c(N)c(C(=O)c2ccc(Br)cc2)n2c1CCC2
InChIKey: JLSCORITCOMFAE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.19, ALogP 2.88, HBA 4, HBD 1, PSA 71.81, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccncc3)s2)o1
InChIKey: DPVHLUSYXUOTFV-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 286.32, ALogP 2.75, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CCc1cc2c(C)cc(=O)oc2cc1OC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIKey: PEKSTCSHJJNYQZ-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 401.46, ALogP 3.97, HBA 6, HBD 0, PSA 86.05, QED 0.44
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)N2CCCC2)cc1
InChIKey: QJUGDIJPXMZUJD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.47, ALogP 2.92, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1
InChIKey: YPHDHEKLCYRSCA-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 404.5, ALogP 4.74, HBA 5, HBD 2, PSA 83.98, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccc(C#N)cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: ZKCJNJCUPCJBCI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.55, ALogP 1.48, HBA 8, HBD 1, PSA 120.17, QED 0.54
Compound (SMILES): COc1ccccc1C(=O)NN1C(=O)C2C3C=CC(O3)C2C1=O
InChIKey: DUDMCOLAOVMIEZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.3, ALogP 0.28, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): CN(CC(=O)NC(=O)NCc1ccccc1)Cc1cccc(Cl)c1Cl
InChIKey: RKBYEQDNFZISDC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.28, ALogP 3.45, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12
InChIKey: UMFNRIRWDUHIIF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.54, ALogP 2.89, HBA 7, HBD 1, PSA 97.83, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)CCNC(=O)c1ccccc1)CC2
InChIKey: BAZKKBGCQYCOKY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.46, ALogP 2.97, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(O)c(O)c1)C(=O)O)C2=O
InChIKey: SICOVVXCBPXHSB-GFCCVEGCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.3, ALogP 1.09, HBA 6, HBD 4, PSA 152.44, QED 0.45
Compound (SMILES): O=C(NCc1ccccn1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIKey: XNGQQLNVMQAFSK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.34, ALogP 3.11, HBA 4, HBD 1, PSA 79.37, QED 0.79
Compound (SMILES): O=C(NC(NC(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: VFIJOUHBZUMVCW-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 330.39, ALogP 3.55, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21
InChIKey: RKQDMUZVCOCENL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 487.58, ALogP 2.79, HBA 6, HBD 1, PSA 105.25, QED 0.67
Compound (SMILES): COCCCn1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc21
InChIKey: VEQNNVQWCPXZSE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.49, ALogP 2.23, HBA 7, HBD 2, PSA 101.48, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nncn1-c1cccnc1
InChIKey: YYNIIMODVOBPDW-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 375.84, ALogP 3.06, HBA 7, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): O=C(C1CCCO1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: OOXCYJBCWHTHFJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.46, ALogP 3.1, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): c1ccc(C(Cc2nc(-c3cccnc3)no2)c2ccccc2)cc1
InChIKey: GJEMXFNSXLHBAS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.39, ALogP 4.51, HBA 4, HBD 0, PSA 51.81, QED 0.54
Compound (SMILES): COc1cc(-c2csc(C)n2)ccc1O
InChIKey: NYTLHCVKQWFZCD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 221.28, ALogP 2.83, HBA 4, HBD 1, PSA 42.35, QED 0.85
Compound (SMILES): CCOC(=O)Cc1nnc(Nc2ccc(C(=O)NC)cc2)c2ccccc12
InChIKey: HJWODCKFQCEEAV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 11175 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.41, ALogP 2.84, HBA 6, HBD 2, PSA 93.21, QED 0.65
Compound (SMILES): CCc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CC(C)CC(C)C3)CC2)cc1
InChIKey: MMBSZQFXZFBPEE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.61, ALogP 2.8, HBA 3, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): COc1ccccc1-n1c(N)cc(=O)nc1SCC(=O)Nc1cc(C)on1
InChIKey: YWJJNLVBYIDDPD-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.42, ALogP 1.85, HBA 9, HBD 2, PSA 125.27, QED 0.48
Compound (SMILES): Cc1cccc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1
InChIKey: RJAZQRUHTHFPOW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 459.51, ALogP 2.49, HBA 9, HBD 0, PSA 91.36, QED 0.43
Compound (SMILES): CC(C(=O)N1CCCC1)N(C)CC(=O)Nc1cccc(F)c1
InChIKey: VVDIQHPUSSWTEA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.37, ALogP 1.71, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NCN(C)CN2)cc1[N+](=O)[O-]
InChIKey: FLRCHDBEAGLAQO-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 313.34, ALogP -0.01, HBA 7, HBD 2, PSA 116.94, QED 0.6
Compound (SMILES): CC(C)n1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1
InChIKey: IZHMSSRLDCFZEW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.33, ALogP 3.37, HBA 5, HBD 1, PSA 72.95, QED 0.8
Compound (SMILES): CCC(NC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2)(C(F)(F)F)C(F)(F)F
InChIKey: NJTWILPUTSPVKV-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 462.39, ALogP 5.4, HBA 3, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CSc1nnc3scc(-c4ccccc4)n13)CC2
InChIKey: YPKSUHGEABSVST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 466.59, ALogP 4.15, HBA 8, HBD 0, PSA 68.96, QED 0.4
Compound (SMILES): COC(=O)c1sc2ncccc2c1OCc1ccc(Cl)cc1Cl
InChIKey: PKWUXPFYBUJIRO-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 368.24, ALogP 4.97, HBA 5, HBD 0, PSA 48.42, QED 0.61
Compound (SMILES): Cc1cc2ccc(C)c(C)c2nc1SCC#N
InChIKey: SZXGGGPJEYVZEJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.35, ALogP 3.78, HBA 3, HBD 0, PSA 36.68, QED 0.75
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)SC(N)=C2C#N)ccc1OCCN1CCOCC1
InChIKey: KEDGDEQTAQBZBM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.53, ALogP 2.01, HBA 9, HBD 2, PSA 130.55, QED 0.67
Compound (SMILES): O=C(Cc1ccsc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: DPDHDMWBWJFLQE-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 368.46, ALogP 1.96, HBA 4, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): Cc1cnc(C(=O)NCCc2ccc(C(F)(F)F)cc2)cn1
InChIKey: NGDGPPOXBGLPMU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 309.29, ALogP 2.78, HBA 3, HBD 1, PSA 54.88, QED 0.94
Compound (SMILES): CC(=O)Nc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCCO)c3)c3ccccc23)cc1
InChIKey: PQHOFGNJXIWNOD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 491.57, ALogP 3.58, HBA 7, HBD 4, PSA 133.31, QED 0.3
Compound (SMILES): CCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(C)cc1
InChIKey: WCKIIRWJMBTLNN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.39, ALogP 2.87, HBA 4, HBD 2, PSA 100.54, QED 0.87
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc(OC)c1OC
InChIKey: LAHFGVXTLPUMTL-AQTBWJFISA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 458.56, ALogP 3.94, HBA 7, HBD 1, PSA 77.1, QED 0.47
Compound (SMILES): O=c1ccc(=O)[nH][nH]1
InChIKey: BGRDGMRNKXEXQD-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 112.09, ALogP -0.94, HBA 2, HBD 2, PSA 65.72, QED 0.45
Compound (SMILES): CC(C)(C)N(Cc1cc2ccccc2nc1O)C(=O)c1cccnc1
InChIKey: AEUXBGJQRUFIIB-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 335.41, ALogP 3.78, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(-n2nncc2-c2ccccc2)cc1
InChIKey: CDJKPYLEBBSTGR-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 266.26, ALogP 2.84, HBA 5, HBD 0, PSA 73.85, QED 0.54
Compound (SMILES): O=C(c1ccc(Cn2cc(Br)cn2)o1)n1cccn1
InChIKey: SCGAHXDCDHCTNX-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 321.13, ALogP 2.17, HBA 6, HBD 0, PSA 65.85, QED 0.74
Compound (SMILES): CCOC(=O)C1Nc2c(OC)cccc2C2OCCC12
InChIKey: XCUDWEUIZVWUCP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.32, ALogP 2.13, HBA 5, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): CC[C@]1(C)CC(=O)NC1=O
InChIKey: HAPOVYFOVVWLRS-SSDOTTSWSA-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 141.17, ALogP 0.45, HBA 2, HBD 1, PSA 46.17, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1C
InChIKey: UHZZSUVCFLZRDN-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 361.47, ALogP 3.06, HBA 3, HBD 2, PSA 82.27, QED 0.88
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N(C)Cc2cccs2)c1
InChIKey: NLZJBEGCRPLWHZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.43, ALogP 3.19, HBA 3, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): Cc1cccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c1
InChIKey: GSSAXVCDAPTSKY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.6, ALogP 4.98, HBA 5, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(N)s1
InChIKey: BUCKKWWGTQNHAH-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.58, ALogP 2.33, HBA 8, HBD 2, PSA 118.28, QED 0.68