lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCC(=O)O)nn3)CC2)n1.Cl
InChIKey: ZQEXMLGQEPYVNH-HKVDBPICSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 923.14, ALogP 0.4, HBA 20, HBD 4, PSA 276.25, QED 0.05
Compound (SMILES): O=C(O)COc1c(Cl)cc(/C=C2\NC(=O)NC2=O)cc1Br
InChIKey: LKBKUNKMKALYEW-BAQGIRSFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.56, ALogP 1.75, HBA 4, HBD 3, PSA 104.73, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1csc(Cc2ccccc2)n1
InChIKey: RJXCWXRVATZHKN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.82, ALogP 4.64, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1
InChIKey: UGVJHWHYSYFWHY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.52, ALogP 4.72, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): COc1ccc(C2/C=C\CN(C(=O)C3CCCCC3)C(C)C(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: CVPSWYYOBYZPAO-TWGQIWQCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.58, ALogP 5.27, HBA 3, HBD 0, PSA 49.85, QED 0.57
Compound (SMILES): OCCC1CN(Cc2ccc3cccc(F)c3n2)CCN1Cc1ccccc1
InChIKey: LIBXYFHTJDLUAD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.48, ALogP 3.44, HBA 4, HBD 1, PSA 39.6, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccco1)C(C#N)=C(N)O2
InChIKey: XHMCPIHBFUJMPR-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 318.34, ALogP 2.99, HBA 6, HBD 1, PSA 90, QED 0.78
Compound (SMILES): CCCCc1ccc(NC(=O)CC(C)=O)cc1
InChIKey: TUVTWEIYKNQNKS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.31, ALogP 2.95, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): CC(C)CC(NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C
InChIKey: IINLKQSIESSNOI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 469.46, ALogP 5.99, HBA 6, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)N2CCc3ccccc32)cc1
InChIKey: NXEXJDFVTZWVIM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 268.32, ALogP 3.29, HBA 2, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cc1ccc(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIKey: QVZSKXSAJDNURY-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 271.28, ALogP 2.75, HBA 4, HBD 2, PSA 98.26, QED 0.66
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCCN=C(N)N)nn3)CC2)n1.Cl
InChIKey: VDHRJLNOQQQFNZ-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 850.99, ALogP -3.74, HBA 19, HBD 5, PSA 315.71, QED 0.02
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1OC
InChIKey: PAPGWSJQNKUAIP-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 523.66, ALogP 3.48, HBA 6, HBD 0, PSA 79.39, QED 0.43
Compound (SMILES): Cc1cc(OCc2cc(C(=O)N(C)CC3CCOCC3)no2)cc(C)c1Cl
InChIKey: TWGZFWARKNSYAG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.88, ALogP 4.02, HBA 5, HBD 0, PSA 64.8, QED 0.74
Compound (SMILES): CN1C(=O)NC(c2ccc(O)cc2)C2=C1CN(c1ccccc1)C2=O
InChIKey: DYORHNZNGIKQHQ-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 335.36, ALogP 2.39, HBA 3, HBD 2, PSA 72.88, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(N)cc(O)n2)cc1
InChIKey: QCXIJKXKZCYUEP-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 275.33, ALogP 2.05, HBA 6, HBD 2, PSA 89.1, QED 0.5
Compound (SMILES): CC1CN(CCCSc2ccc(Cl)cc2)CC(C)O1.O=C(O)C(=O)O
InChIKey: JCPATOYDRAXSFN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.87, ALogP 3.93, HBA 3, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CCC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
InChIKey: HOCWPKXKMNXINF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.45, ALogP 1.48, HBA 5, HBD 2, PSA 95.94, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)CCC2CCCCC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: JLEZLOJODGFQKE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.56, ALogP 4.17, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCO)nn1
InChIKey: QTAKABGSZRMEQW-LJAQVGFWSA-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 693.93, ALogP 4.76, HBA 10, HBD 3, PSA 168.22, QED 0.16
Compound (SMILES): CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCC(C)CC3)c21
InChIKey: XZOKARQEQIMIAK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.42, ALogP 2.76, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CCCC(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1
InChIKey: BENQASPECLGWTR-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 475.61, ALogP 3.2, HBA 5, HBD 2, PSA 108.72, QED 0.52
Compound (SMILES): CN1C(C(=O)NCc2ccc(OC(F)(F)F)cc2)CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C21
InChIKey: KFOFGJJUXVSXPN-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 499.32, ALogP 4.93, HBA 5, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1csc(-c2ccccc2)n1
InChIKey: KLGVIRZZGLETAQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.8, ALogP 4.72, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1cccc(Cl)c1
InChIKey: UVZBXKZBQOUMDJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.74, ALogP 3.11, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCOc1cc(C(=O)NC(C)C2CCCO2)cc(OCC)c1OCC
InChIKey: KVXCCBPXLVYPTM-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 351.44, ALogP 3.18, HBA 5, HBD 1, PSA 66.02, QED 0.74
Compound (SMILES): Cc1ccccc1Nc1nc(Cl)c(C=O)s1
InChIKey: QNOUKJGAULDWAJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.73, ALogP 3.66, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): O=C(CSc1nnnn1Cc1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: FJNWPGOCCNOSDO-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.5, ALogP 2.16, HBA 7, HBD 0, PSA 67.15, QED 0.6
Compound (SMILES): COc1cc(-n2ccnc2S)c(Cl)cc1Cl
InChIKey: ASANWRAIXDBKEM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.16, ALogP 3.48, HBA 4, HBD 1, PSA 27.05, QED 0.85
Compound (SMILES): Cc1ccc2nc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(C#N)cc2c1
InChIKey: JPACTVRUJDYRHZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.42, ALogP 3.52, HBA 4, HBD 0, PSA 60.23, QED 0.69
Compound (SMILES): Nc1cc(O)nc(SCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)n1
InChIKey: QLGLGSJYOWPXKJ-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 429.89, ALogP 3.48, HBA 8, HBD 2, PSA 117.84, QED 0.47
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccccc1N1CCOCC1
InChIKey: QSYJBBIVXVGYMR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.87, ALogP 3.89, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): O=C(NC(=O)c1ccccc1)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1
InChIKey: HFIRMOJMIURZFO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450.42, ALogP 5.52, HBA 4, HBD 2, PSA 76.02, QED 0.43
Compound (SMILES): C[N+]1(CCOC(=O)C2(c3ccccc3)CCCC2)CCCCC1
InChIKey: AVDRQNVJGGEISW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.47, ALogP 3.67, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1cc(SCC(=O)O)nc2ccccc12
InChIKey: LYRXFOXCAABCMR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 233.29, ALogP 2.72, HBA 3, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nc4ccc(C)cc4s3)n2)cc1
InChIKey: VGZUWSWGLCEKEM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 472.98, ALogP 4.58, HBA 7, HBD 1, PSA 101.91, QED 0.43
Compound (SMILES): COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C(=O)NCC2CCCO2)c2ccncc2)cc1
InChIKey: NFFQMUTVGMTGIX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 578.65, ALogP 2.3, HBA 8, HBD 1, PSA 135.21, QED 0.39
Compound (SMILES): COc1ccccc1C1OC(=O)CC1C(=O)OC[C@@H]1CCCN2CCCCC12
InChIKey: RLQUGMOZSOFTJC-RURAZLOXSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.48, ALogP 3.11, HBA 6, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): O=C(NCCO)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: WXFKWQAZHFKCKO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.32, ALogP 1.77, HBA 2, HBD 3, PSA 65.12, QED 0.79
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: COPIIRNBAOCVFX-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 436.9, ALogP 4.06, HBA 7, HBD 0, PSA 79.13, QED 0.41
Compound (SMILES): O=C(Nc1ccc(SC(F)F)cc1)c1cc(-c2cccs2)on1
InChIKey: XEFPVVBRGGPPTA-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 352.39, ALogP 4.97, HBA 5, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccccc3Cl)cnn2c(O)c1Cc1cccc(Cl)c1
InChIKey: QPZJHWYJUOWNKY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.32, ALogP 4.57, HBA 5, HBD 2, PSA 79.52, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)CC2Oc3ccccc3NC2=O)c1
InChIKey: WKQLGHIMJQQZNA-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 312.33, ALogP 2.42, HBA 4, HBD 2, PSA 76.66, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1
InChIKey: UZTTUUREHXVWQP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.43, ALogP 1.36, HBA 4, HBD 1, PSA 69.72, QED 0.91
Compound (SMILES): Cn1nc(C(=O)NCCc2ccc(Cl)cc2)c2c1-c1ccccc1SC2
InChIKey: NYVFBAYHKVSYTE-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 383.9, ALogP 4.32, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): COc1cccc2sc3ccc(NCc4ccc5c(c4)OCO5)cc3c(=O)c12
InChIKey: QJXVXKPKKNQFAT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.45, ALogP 4.76, HBA 6, HBD 1, PSA 56.79, QED 0.51
Compound (SMILES): C=C(CCC12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DFKDOZMCHOGOBR-WTOXFAFKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 690.74, ALogP 2.88, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): COc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1.Cl
InChIKey: OQXIGESIBGTXFX-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 459.57, ALogP 4.74, HBA 6, HBD 0, PSA 62.74, QED 0.36
Compound (SMILES): Cn1cccc1C(=O)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1
InChIKey: VGVOSUZPVDBGHY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.46, ALogP 2.53, HBA 7, HBD 1, PSA 81.81, QED 0.66
Compound (SMILES): CCCCCc1c(O)nc(SCC(=O)NCC2CCCO2)nc1O
InChIKey: WNZASDDOPZXQIO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.46, ALogP 2.01, HBA 7, HBD 3, PSA 104.57, QED 0.35
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1ccc(F)cc1
InChIKey: MTXOXIRPSPJIGS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.34, ALogP 2.95, HBA 2, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccccc2)N3)c(C(=O)OCC)c1C
InChIKey: XMRZXKJNASBDSA-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 550.56, ALogP 5.52, HBA 9, HBD 2, PSA 111.55, QED 0.37
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1cccc2cccnc12
InChIKey: HNMCTUIJSYDMCK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.79, ALogP 5.07, HBA 5, HBD 0, PSA 65.22, QED 0.37
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccc(C(C)(C)C)cc2)Cc2ccco2)c1
InChIKey: ATMZZBDKBSGYST-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 546.69, ALogP 5.85, HBA 7, HBD 1, PSA 105.4, QED 0.28
Compound (SMILES): O=C(c1ccncc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: GQSITZVUQOQTOX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 381.46, ALogP 2.38, HBA 4, HBD 0, PSA 70.58, QED 0.7
Compound (SMILES): N#C/C(=C\c1ccncc1)c1nc(O)c2ccccc2n1
InChIKey: IBKNNPJKKTYJMF-FMIVXFBMSA-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 274.28, ALogP 2.79, HBA 5, HBD 1, PSA 82.69, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)COc2cccc3c(=O)n(C)ccc23)cc1
InChIKey: YPRYBGJTBUBMQD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 380.4, ALogP 2.73, HBA 6, HBD 1, PSA 86.63, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc3c(=O)n(Cc4cccs4)ccc3nc2C)CC1
InChIKey: SMYYZKLSHHCCKU-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 474.59, ALogP 3.79, HBA 7, HBD 0, PSA 67.67, QED 0.44
Compound (SMILES): NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccccc1
InChIKey: VMRWLNZNZJFYKZ-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 365.41, ALogP 2.77, HBA 6, HBD 1, PSA 91.12, QED 0.43
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(Oc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIKey: FHIGHSFOQIEMDV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.52, ALogP 6.41, HBA 6, HBD 1, PSA 73.34, QED 0.32
Compound (SMILES): COC(=O)CN(c1cccc(OC)c1)S(C)(=O)=O
InChIKey: FAEDHPCNNHWZSX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.31, ALogP 0.63, HBA 5, HBD 0, PSA 72.91, QED 0.74
Compound (SMILES): COc1ccccc1-n1c(C)nnc1SCC(=O)NCc1ccccc1
InChIKey: ZVDBUKGETPTSQF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 2.99, HBA 6, HBD 1, PSA 69.04, QED 0.65
Compound (SMILES): N#Cc1cc2[nH]c3ccccc3c2[n+](-c2ccc([N+](=O)[O-])cc2)c1N.[Cl-]
InChIKey: JHVSIKPGDRGFNU-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 330.33, ALogP 2.96, HBA 4, HBD 2, PSA 112.62, QED 0.33
Compound (SMILES): O=C(CSc1nncn1-c1ccccc1F)NC1CCCCC1
InChIKey: ZRZPEQIEPSSIMA-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 334.42, ALogP 2.95, HBA 5, HBD 1, PSA 59.81, QED 0.85
Compound (SMILES): C[N+](C)(C)CCN(Cc1cccs1)c1ccccn1
InChIKey: IBNBVTHQCQKWBU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 276.43, ALogP 2.86, HBA 3, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-WXRFYESLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): CCc1cccc2c(-c3csc(N)n3)c[nH]c12
InChIKey: KRYBKTJWXLECMA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.34, ALogP 3.44, HBA 3, HBD 2, PSA 54.7, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)o1)N1CCCC1
InChIKey: LTDFFZJYPHUKHA-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 347.4, ALogP 2.22, HBA 7, HBD 0, PSA 77.69, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C(C)CCc2ccco2)cc1
InChIKey: MWFYFIPNEZOVNF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.42, ALogP 3.23, HBA 3, HBD 0, PSA 50.52, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3cc(C)ccc3C)CC2)c(N)c1
InChIKey: GFAUIABUPXQSOC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 353.47, ALogP 3.39, HBA 5, HBD 1, PSA 58.8, QED 0.67
Compound (SMILES): O=C(O)C(=O)O.OCC1CCCCN1CC(O)COC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: MRDTVNAFQOKXMV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.46, ALogP 3.28, HBA 4, HBD 2, PSA 52.93, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: BDJBHNGGTWYMIV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.92, ALogP 2.98, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)Nc1ccc(C(=O)O)cc1
InChIKey: GXSLERYCOGXOHQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.38, ALogP 2.76, HBA 6, HBD 3, PSA 112.41, QED 0.48
Compound (SMILES): Cc1ccc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)cc1
InChIKey: SNHDLEATGKPEQS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.48, ALogP 3.13, HBA 6, HBD 1, PSA 72.68, QED 0.57
Compound (SMILES): Cl.O=C(CCN1CCOCC1)NCc1ccccc1
InChIKey: ZEWREIXYHSUSOC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.33, ALogP 1.03, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C[C@@H]1O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@H]4CC[C@]5(C)[C@@H](CC[C@@H]6[C@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)C[C@@H]3O)C[C@@H]2O)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-AZMGZLNNSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): Cc1ccc(-c2cc(-c3nnc(SCC(=O)N(C)CCC#N)n3N)c3ccccc3n2)cc1
InChIKey: XDOIQISZPBNZDT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.56, ALogP 3.65, HBA 8, HBD 1, PSA 113.72, QED 0.33
Compound (SMILES): CCOc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)cc1
InChIKey: JGKOPOMQVORESF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.93, ALogP 6.19, HBA 3, HBD 1, PSA 58.22, QED 0.4
Compound (SMILES): CCOC(=O)CSc1nc(C2CC2)cc(-c2ccc(Cl)cc2)c1C#N
InChIKey: FQRACDDXLLPKFD-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 372.88, ALogP 4.81, HBA 5, HBD 0, PSA 62.98, QED 0.54
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(-c2ccc3nncn3n2)c1
InChIKey: OFJBFLUZKDJIHJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.39, ALogP 3.03, HBA 6, HBD 1, PSA 72.18, QED 0.62
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1cccc(C)c1
InChIKey: WOIOZRMWKMMRJA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.57, ALogP 6.35, HBA 4, HBD 1, PSA 50.8, QED 0.35
Compound (SMILES): CC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3nc4ccccc4s3)n21
InChIKey: DHRGRPNBXWXVTD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.55, ALogP 4.58, HBA 7, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): COc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCC(C)c4ccccc4)ccc23)cc1
InChIKey: AHBQBJDZIUTQGG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.56, ALogP 5.76, HBA 5, HBD 1, PSA 55.63, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)cc1C
InChIKey: FVACNOSVGYFWEE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 491.57, ALogP 4.21, HBA 6, HBD 1, PSA 116.57, QED 0.45