lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1)c1ccccc1
InChIKey: NBOHLSNSJWULOZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.96, ALogP 5.68, HBA 5, HBD 0, PSA 47.78, QED 0.26
Compound (SMILES): CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1ccc(N2CCOCC2)cc1
InChIKey: WRFYIGQWUGXGJE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 405.5, ALogP 4.61, HBA 6, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1O.O
InChIKey: DGSOIJWNAUUBKY-IZGBBBPTSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): CC(O)c1nc2cc(Cc3ccc4[nH]c(C(C)O)nc4c3)ccc2[nH]1
InChIKey: JJBRRDRRCQAOOQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.4, ALogP 3.14, HBA 4, HBD 4, PSA 97.82, QED 0.46
Compound (SMILES): CCOC(=O)c1cnn(-c2cc(Oc3cccc(C)c3)ncn2)c1N
InChIKey: OLVCIKCKVOVAMQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.36, ALogP 2.52, HBA 8, HBD 1, PSA 105.15, QED 0.71
Compound (SMILES): Cc1nc2nc(SCC(=O)NC3CCCCC3)nn2c(C)c1Cc1ccccc1Cl
InChIKey: DBZDEFZXGNGEJP-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 444, ALogP 4.53, HBA 6, HBD 1, PSA 72.18, QED 0.57
Compound (SMILES): Cc1cc2c(n1-c1ccc(C(=O)NCC(C)c3ccccc3)cc1)CCCC2
InChIKey: NTGHGXJUVQYQTD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.51, ALogP 5.2, HBA 2, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CN(c1ccccc1)C2
InChIKey: WOQHVTTYQRAHPK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.41, ALogP 2.28, HBA 5, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): COC(=O)CNC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: IWJQLFCRZFAMSV-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 308.4, ALogP 1.76, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): Cc1ccc(-c2nnc(CCC(=O)NCC3C4CC5CC(C4)CC3C5)o2)s1
InChIKey: ZPHSJFIDQVNRAY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.53, ALogP 4.23, HBA 5, HBD 1, PSA 68.02, QED 0.81
Compound (SMILES): CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO
InChIKey: DQLRPWYRMDAROD-ZTEVPRNISA-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 449.5, ALogP 4.18, HBA 6, HBD 2, PSA 98, QED 0.54
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1
InChIKey: ZPZFPYMSXCLYEY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.42, ALogP 5.37, HBA 4, HBD 1, PSA 64.36, QED 0.52
Compound (SMILES): Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)NCc3ccccc3)n2)c1
InChIKey: XSEAPCYEIZZORP-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 415.9, ALogP 3.34, HBA 5, HBD 1, PSA 89.02, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(-c2nc3ccccc3s2)cc1)N1CCCC1
InChIKey: BYTHUCDSLPUXSO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.46, ALogP 3.75, HBA 4, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1Cl
InChIKey: IZBZZJWLLSFVOC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.17, ALogP 2, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CCCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: PCSDRXRQDTYXSG-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 390.49, ALogP 0.72, HBA 8, HBD 1, PSA 108.15, QED 0.7
Compound (SMILES): c1cnc(Oc2ccc3oc4ccccc4c3c2)nc1
InChIKey: YCVUYMXARYOMIQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.27, ALogP 4.17, HBA 4, HBD 0, PSA 48.15, QED 0.54
Compound (SMILES): O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c(NCC3CCCO3)c2)CC1
InChIKey: ISINZYGXSGMVFQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.46, ALogP 3.29, HBA 6, HBD 1, PSA 87.95, QED 0.56
Compound (SMILES): CCOC(=O)N1C(=O)C2(CCCCC2)N(c2ccccc2Cl)C1=S
InChIKey: LTDMFCIPBPBFGY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 366.87, ALogP 4.13, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1cnn(-c2ccc(OC)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: PVZGXBZUTIVWFL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 518.66, ALogP 6.12, HBA 6, HBD 1, PSA 85.69, QED 0.42
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIKey: INTPMLPEXOSNND-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 367.41, ALogP 2.34, HBA 5, HBD 1, PSA 71.11, QED 0.9
Compound (SMILES): C=C(C)Cn1c(-c2ccc(OC)cc2)nc2ccccc21
InChIKey: LGDGDFSCRBKMNA-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 278.36, ALogP 4.29, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(OC)cc3)cc2)s1
InChIKey: QCXRLAJFDWFHFQ-OUKQBFOZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.54, ALogP 3.72, HBA 8, HBD 2, PSA 110.28, QED 0.38
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)sc2c1CCCC2
InChIKey: LOHJBLQORJVJBW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.58, ALogP 4.58, HBA 8, HBD 1, PSA 100.92, QED 0.32
Compound (SMILES): O=C(NC1CCCC1)C(c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCCC1
InChIKey: LFAVGASHZDCQGC-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 361.4, ALogP 2.52, HBA 6, HBD 1, PSA 93.94, QED 0.64
Compound (SMILES): Cc1cccc(CSCCNC(=O)c2ccc(CN3CCOCC3)cc2)c1
InChIKey: CKGYFUFCSQKILU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 384.55, ALogP 3.49, HBA 4, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)c1ccc(F)c(F)c1
InChIKey: XUOWBMHCOFPKBB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.81, ALogP 2.58, HBA 4, HBD 3, PSA 79.46, QED 0.55
Compound (SMILES): COC(=O)c1sc2nc(-c3ccco3)ccc2c1N
InChIKey: DJZMFRQCNZZSKR-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 274.3, ALogP 2.93, HBA 6, HBD 1, PSA 78.35, QED 0.73
Compound (SMILES): CC(=O)NCCOc1cccc2ccccc12
InChIKey: QZMMQGANMLMRKR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 229.28, ALogP 2.35, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COc1ccc(C(C)n2c(C)c3c(C)nnc(C)c3c2C)cc1
InChIKey: HCJFDHHBUCXINJ-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 309.41, ALogP 4.28, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2nc1O)N1CCc2ccccc2C1
InChIKey: WWWIBCLGMNAXSH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.57, ALogP 4.23, HBA 8, HBD 1, PSA 89.19, QED 0.46
Compound (SMILES): CC(C)(C)NCCOCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIKey: VYOSGQRBBHNTRY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 327.9, ALogP 4.42, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): O=C(NCc1cccs1)c1cc(-c2cccs2)on1
InChIKey: YNPVFQYCWOGCIR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.37, ALogP 3.39, HBA 5, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCN1C2CCN2C(=O)CCC21
InChIKey: IVDIDHIMBGGTNA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.35, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O
InChIKey: QJEWAHVIQMEXLL-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 491.95, ALogP 3.28, HBA 6, HBD 2, PSA 117.95, QED 0.47
Compound (SMILES): Cc1csc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)n1
InChIKey: LLMDFIFDGHHOQE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.4, ALogP 3.05, HBA 5, HBD 1, PSA 71.53, QED 0.94
Compound (SMILES): CCOc1cc(NC(=O)C2CC2)c(OCC)cc1N=C(S)NCC1CCCO1
InChIKey: PTJZUGZWUNSMHS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 407.54, ALogP 3.52, HBA 5, HBD 3, PSA 81.18, QED 0.33
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)C1CCCN(C(=O)c2cncs2)C1
InChIKey: WZSXUYNBMRUYNZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.48, ALogP 4.55, HBA 4, HBD 0, PSA 50.27, QED 0.63
Compound (SMILES): Cc1ccc(C)n1NC1=NC(=O)CS1
InChIKey: ONGLXXXTXLBVQX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 209.27, ALogP 1.28, HBA 4, HBD 1, PSA 46.39, QED 0.76
Compound (SMILES): COc1ccc(C(=O)CC(=O)c2ccc(OC)cc2)cc1
InChIKey: GNMDORSUZRRMFS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.31, ALogP 3.16, HBA 4, HBD 0, PSA 52.6, QED 0.6
Compound (SMILES): CCOC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1
InChIKey: IJNMHHJKXLKFJT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.4, ALogP 2.05, HBA 6, HBD 1, PSA 85.36, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccc2ccccc2c1)c1cc(Cl)ccc1F
InChIKey: KEKZRBCKVZUAJY-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.79, ALogP 4.43, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): CC(C)CC(C(=O)Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N)N1C(=O)c2ccccc2C1=O
InChIKey: XDQWTQAZISXETO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.48, ALogP 5.32, HBA 7, HBD 1, PSA 129.69, QED 0.35
Compound (SMILES): CCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21
InChIKey: AGNYNEXWFXSGRE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 338.37, ALogP 2.55, HBA 6, HBD 2, PSA 97.11, QED 0.74
Compound (SMILES): Cc1cc(C)c2c(N=C(S)Nc3ccccc3)[nH]nc2n1
InChIKey: KEGHRSSYBXOYFC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.39, ALogP 3.6, HBA 3, HBD 3, PSA 65.96, QED 0.38
Compound (SMILES): CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1cnc(O)nc1O
InChIKey: YHVBNQWHRWQUTK-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.43, ALogP 3.04, HBA 7, HBD 3, PSA 108.23, QED 0.59
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1
InChIKey: GIQXKRWHAUMRLO-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 343.41, ALogP 2.61, HBA 6, HBD 0, PSA 72.39, QED 0.61
Compound (SMILES): CC1(C)CC(NC(=O)c2cccc3ccccc23)CC(C)(C)N1
InChIKey: VKYWGPIIZGNHRR-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 310.44, ALogP 3.88, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2F)cc1
InChIKey: MQKSZWYYHGTHIV-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 8954.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.41, ALogP 2.53, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: UATSDZBFSFFAOD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.99, ALogP 2.76, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): COc1ccc(-n2nnnc2C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: BJBHTRRMQFCSLE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.58, ALogP 3.54, HBA 7, HBD 0, PSA 90.21, QED 0.58
Compound (SMILES): C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(C)cc2c1=O
InChIKey: LFDXUPQKLXKCKS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.55, ALogP 3.63, HBA 6, HBD 0, PSA 55.2, QED 0.37
Compound (SMILES): CC(=O)C(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(C)=O
InChIKey: PZSKREBNRZFTPR-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 344.37, ALogP 2.57, HBA 7, HBD 0, PSA 77.22, QED 0.52
Compound (SMILES): COc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1
InChIKey: BHRJLUKNGZIPRN-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 349.18, ALogP 2.94, HBA 4, HBD 1, PSA 73.91, QED 0.4
Compound (SMILES): Cc1nnc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)s1
InChIKey: GAGUPYMOUXMLDL-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 451.58, ALogP 3.96, HBA 7, HBD 2, PSA 88.91, QED 0.4
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)ccc21
InChIKey: NIOKPYGYASQXRY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.62, ALogP 4.08, HBA 6, HBD 1, PSA 80.64, QED 0.45
Compound (SMILES): S=C1SCN(Cc2cccnc2)CN1Cc1ccccc1
InChIKey: MDANCUAEFSMZMJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 315.47, ALogP 3.33, HBA 4, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): Cc1ncsc1CCOC(=O)c1cccc([N+](=O)[O-])c1.Cl
InChIKey: HQUSTXRFJJVBPS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 292.32, ALogP 2.76, HBA 6, HBD 0, PSA 82.33, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCN(C)CC3)nc3ccccn3c2=O)cc1
InChIKey: PRAAHAXNESPUTR-XDJHFCHBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 449.54, ALogP 2.09, HBA 8, HBD 0, PSA 98.78, QED 0.56
Compound (SMILES): Cc1cccc(C(=O)NC2CC3CCCC(C2)N3S(=O)(=O)c2ccccc2)c1
InChIKey: QXYZMICFLQFEPP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 398.53, ALogP 3.5, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CC(NC(=O)NC(=O)c1ccc(Cl)cc1Cl)C1CC1
InChIKey: IMPQWJKGDUSPLC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.17, ALogP 3.23, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): CCC(C)NC(=O)CCc1c(C)nc2nc(-c3cc(OC)cc(OC)c3)nn2c1C
InChIKey: LHVGFJAFPOEVQJ-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 411.51, ALogP 3.27, HBA 7, HBD 1, PSA 90.64, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)c(OC)c1
InChIKey: GORARLFXKMMGPU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.53, ALogP 3.21, HBA 8, HBD 1, PSA 85.81, QED 0.56
Compound (SMILES): CCN1CCN(CCCNC(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: YNVXYMSNKSQXBF-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors of Human alpha-Galactosidase Using Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 18337.5 nM (pChEMBL 4.739999771118164)
Descriptors: MW 385.53, ALogP 3.06, HBA 5, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): O=S1(=O)c2ccccc2Nc2ccccc21
InChIKey: ZAYUOSICZWFJSW-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1). (Class of assay: confirmatory) [Related pubchem assays: 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 1792 (Primary Screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 6603 nM (pChEMBL 5.179999828338623)
Descriptors: MW 231.28, ALogP 2.58, HBA 3, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: MCLDLXLZBMYXOG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.32, ALogP 2.4, HBA 4, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CCOc1ccccc1C(=O)NCC(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: DZVXRWNHDDUKKP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.51, ALogP 0.36, HBA 7, HBD 3, PSA 153.89, QED 0.41
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)c3cc4ccccc4o3)s2)cc1C
InChIKey: XWZZZBOFISSXCW-UHFFFAOYSA-N
Target: Solute carrier family 12 member 2/member 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9H2X9
Assay: PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ]
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 395.51, ALogP 5.62, HBA 7, HBD 1, PSA 68.02, QED 0.34
Compound (SMILES): CCC(=O)c1ccc(OCC(O)Cn2c(C)nc3ccccc32)cc1
InChIKey: KJDGZAXROLFVNC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.41, ALogP 3.38, HBA 5, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): Cl.O=C(O)C1NCCc2ccccc21
InChIKey: PMPYPSNDPNMYIO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 177.2, ALogP 0.96, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: VHGZLHHBLTWNDE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.83, ALogP 2.99, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CCn1cc(C2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)Nc2cc(C)ccn2)c(C)n1
InChIKey: ZMGHFVZSKNAOLA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 433.56, ALogP 5, HBA 6, HBD 2, PSA 92.4, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)NC(=O)NC1CCCCC1)CC2
InChIKey: XMMVMQNESUNBQB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 2.22, HBA 5, HBD 2, PSA 79.9, QED 0.82
Compound (SMILES): COc1cccc(C(=O)NC2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1
InChIKey: LNUMXZIRRGUKRZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.5, ALogP 3.14, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): CC(C)Oc1ccc(NC(N)=O)cc1
InChIKey: PJOCMQUXXAJFKU-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 194.23, ALogP 1.96, HBA 2, HBD 2, PSA 64.35, QED 0.77
Compound (SMILES): O=C1C2C3C=CC(C2C(=O)N1c1ccc(O)cc1)C1C2C(=O)N(c4ccc(O)cc4)C(=O)C2C31
InChIKey: OBHDAQCTNRIIMV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.45, ALogP 2.07, HBA 6, HBD 2, PSA 115.22, QED 0.53
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12.Cl
InChIKey: NTHVZGBRZYCENJ-BZJZLAOJSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 444.44, ALogP -0.21, HBA 9, HBD 6, PSA 181.62, QED 0.34
Compound (SMILES): NC(=O)c1c(N)sc2c1CCC2
InChIKey: CIYGFKXNRTYHLB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 182.25, ALogP 0.92, HBA 3, HBD 2, PSA 69.11, QED 0.68
Compound (SMILES): CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O
InChIKey: WUWUIWZWJKSCNP-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 481.6, ALogP 2.27, HBA 6, HBD 1, PSA 113.09, QED 0.59
Compound (SMILES): C[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1
InChIKey: SVXKVOQTZHOGAC-RPLLCQBOSA-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 496.5, ALogP 5.54, HBA 2, HBD 1, PSA 49.41, QED 0.36
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C/c1ccc(CNS(=O)(=O)c2ccc(C)cc2)o1
InChIKey: LWMLMAIPFFTIOA-LICLKQGHSA-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 416.46, ALogP 2.03, HBA 6, HBD 2, PSA 114.71, QED 0.55
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(Cc4ccncc4)C3)CC2)cc1
InChIKey: WALNFOJCJXZNLL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.5, ALogP 3.61, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)c1ccc(OC(F)F)cc1.[Br-]
InChIKey: QVXJYWZYIJTEHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.4, ALogP 3.39, HBA 3, HBD 1, PSA 59.28, QED 0.47
Compound (SMILES): Cc1nnc2sc(-c3ccc(N(C)C)cc3)nn2c1=O
InChIKey: KJJAZIGPZSKGSC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.35, ALogP 1.59, HBA 7, HBD 0, PSA 63.39, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)N1CC[C@@]2(CCCN(C(=O)Oc3ccccc3)C2)C1
InChIKey: BAUMIJPDLHGZMJ-QFIPXVFZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.46, ALogP 4.21, HBA 3, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CO[C@@H]1COC(=O)C/C=C\[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C
InChIKey: GWRLQYXJWRPPCU-ZGWRGFPQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 443.54, ALogP 2.99, HBA 6, HBD 1, PSA 90.93, QED 0.57
Compound (SMILES): N#CCSc1sc(C#N)c(NC(=O)c2ccc(Cl)cc2)c1-c1ccccc1
InChIKey: PFCBJSADTDTJNR-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 409.92, ALogP 5.81, HBA 5, HBD 1, PSA 76.68, QED 0.54
Compound (SMILES): CC(C)C(=O)Nc1cccc(S(=O)(=O)c2cccc(NC(=O)C(C)C)c2)c1
InChIKey: AUJFZVJMUKLQJZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.49, ALogP 3.71, HBA 4, HBD 2, PSA 92.34, QED 0.79