lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc(NC(=O)CSc2ncn(-c3ccccc3)n2)nc1-c1ccccc1
InChIKey: GEVJAAAZBRRKTD-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 407.52, ALogP 4.43, HBA 7, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): COc1cc(O)nc(SC(C)C(=O)Nc2ccc3ccccc3c2)n1
InChIKey: GFQGRQQOIDBPKP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.42, ALogP 3.46, HBA 6, HBD 2, PSA 84.34, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cc(C)ccc1C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ANRGKJMSWHFGJS-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 460.96, ALogP 6.1, HBA 4, HBD 1, PSA 60.33, QED 0.39
Compound (SMILES): COc1cc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1
InChIKey: PLVPDLJXSQVHLE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 439.53, ALogP 2.55, HBA 5, HBD 1, PSA 71.11, QED 0.72
Compound (SMILES): c1cc2c3c(cccc3c1)C(N1CCCCCC1)=N2
InChIKey: DOVWXXSLEZPEOO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.34, ALogP 4.11, HBA 2, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nn1cnnc1
InChIKey: MUUZMWGAFHSZLS-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 248.2, ALogP 0.96, HBA 6, HBD 2, PSA 114.98, QED 0.62
Compound (SMILES): O=C(O)c1nccnc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: KSDBIBJBAKLXSX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.39, ALogP 0.45, HBA 7, HBD 2, PSA 138.79, QED 0.75
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCN(c3cccc(Cl)c3)CC2)o1
InChIKey: XBJOCWCKOSPQTI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.86, ALogP 4.2, HBA 6, HBD 0, PSA 65.53, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)COC(=O)COc2ccc(C)c(C)c2)cc1
InChIKey: MYLIJWFKJBIOCW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.37, ALogP 3.42, HBA 4, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): Cc1ccccc1OCCSc1nc2ccccc2n1CCC(=O)O
InChIKey: FTDDTOVSYOMCTM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.45, ALogP 3.99, HBA 5, HBD 1, PSA 64.35, QED 0.49
Compound (SMILES): CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12
InChIKey: ULQZQLDAONRPDL-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 17470 nM (pChEMBL 4.760000228881836)
Descriptors: MW 414.55, ALogP 3.86, HBA 5, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): COc1cc2oc3ccc(C#Cc4ccccn4)cc3c(=O)c2cc1OC
InChIKey: UYQLKMKGTMAOCF-UHFFFAOYSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  44088 nM (pChEMBL 4.355999946594238)
Descriptors: MW 357.37, ALogP 3.76, HBA 5, HBD 0, PSA 61.56, QED 0.4
Compound (SMILES): Cc1cc(C)nc(NC(=O)COc2cc(Cl)cc(Cl)c2)n1
InChIKey: MKJOMEZXPDAOMD-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 71915 nM (pChEMBL 4.139999866485596)
Descriptors: MW 326.18, ALogP 3.42, HBA 4, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): COc1ccc(CNC(=O)c2sc(=S)n(-c3ccc(OC)cc3)c2N)cc1
InChIKey: QIEMTSZIFPFOMP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.51, ALogP 3.8, HBA 7, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=C(COC(=O)/C=C/c1ccccc1)NCC1CCCO1
InChIKey: IPORYCQHAHJYTJ-CMDGGOBGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.33, ALogP 1.54, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): Cc1cccc(-n2nnnc2SCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1
InChIKey: ZOHFSEAGLLTEBW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.5, ALogP 4.01, HBA 8, HBD 0, PSA 78.74, QED 0.34
Compound (SMILES): c1csc(C2=Nn3c(nnc3-c3ccncc3)SC2)c1
InChIKey: VVZZLWGMXQRMPX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 299.38, ALogP 2.76, HBA 7, HBD 0, PSA 55.96, QED 0.73
Compound (SMILES): CSc1nc2sc3c(c2c2nnnn12)CCC3
InChIKey: CHUYDKIOCWIEOM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.35, ALogP 1.94, HBA 7, HBD 0, PSA 55.97, QED 0.5
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cccnc2)cc1
InChIKey: LGGMYEMDWJRIJR-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 257.29, ALogP 3.12, HBA 3, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): Cc1cccc2cc(C#N)c(NCc3ccccc3)nc12
InChIKey: OJDKOEPRGKKYLS-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 273.34, ALogP 4.03, HBA 3, HBD 1, PSA 48.71, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: QKXBIDASIGZUTK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.3, ALogP 2.97, HBA 5, HBD 1, PSA 85.61, QED 0.45
Compound (SMILES): Cc1cccc(N(C)C(=O)c2cc3cc4ccc(C)cc4nc3o2)c1
InChIKey: FCUROCKDUURPEC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.39, ALogP 4.87, HBA 3, HBD 0, PSA 46.34, QED 0.53
Compound (SMILES): Cc1nc(O)nc(O)c1S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: ZAQUITQEDNPMAC-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 353.44, ALogP 1.69, HBA 6, HBD 3, PSA 112.41, QED 0.76
Compound (SMILES): O=C(/C=C/c1c(F)cccc1Cl)Nc1nc2ccccc2[nH]1
InChIKey: LZFSCKWHPJNPNB-CMDGGOBGSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.74, ALogP 4.01, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): Cl.OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCCCC1
InChIKey: HYSYYOSXGDCLOS-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 321.51, ALogP 3.46, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): CC1CN(C)C(c2ccccc2)C(C)C12NC(=O)NC2=O
InChIKey: MMSXRWNFSXWXPU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 287.36, ALogP 1.52, HBA 3, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): O=C(Nc1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1)c1ccccc1
InChIKey: RNLOQMMYJAGPOG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.41, ALogP 3.08, HBA 4, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cccs2)cc1
InChIKey: WUNDWIYWAURKTK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.52, ALogP 4.78, HBA 4, HBD 0, PSA 57.69, QED 0.41
Compound (SMILES): CCSc1ncnc2c1oc1ccccc12
InChIKey: SXPXYNJSVYTXNB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 230.29, ALogP 3.49, HBA 4, HBD 0, PSA 38.92, QED 0.5
Compound (SMILES): COCCSc1nc(N)c2c3c(sc2n1)CN(C)CC3
InChIKey: KWQMKCIISOJSQV-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 310.45, ALogP 2, HBA 7, HBD 1, PSA 64.27, QED 0.53
Compound (SMILES): CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2F)s1
InChIKey: OKLXMOLPNYJPOK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 417.44, ALogP 3.78, HBA 8, HBD 1, PSA 96.53, QED 0.38
Compound (SMILES): CN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O
InChIKey: HFRYXRFORSXTFO-JQIJEIRASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.5, ALogP 1.58, HBA 6, HBD 1, PSA 96.02, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCOCC2)cc1NCc1ccccc1
InChIKey: IKGDUXGZBQUTJU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.35, ALogP 2.95, HBA 7, HBD 1, PSA 110.78, QED 0.62
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1ccccc1O
InChIKey: DLKFMXVSUGYENY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.32, ALogP 3.36, HBA 5, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4nc(C)c(Cl)c4C)C3SC2)s1
InChIKey: UYNAOHKTVNWMQR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 515.04, ALogP 1.84, HBA 10, HBD 2, PSA 130.31, QED 0.42
Compound (SMILES): CC(=O)c1ccc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1
InChIKey: SZECHBZENLEXHA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.19, ALogP 3.39, HBA 5, HBD 1, PSA 85.36, QED 0.5
Compound (SMILES): COCCCNc1nc(CC(C)C)nc2c1nnn2Cc1ccccc1
InChIKey: CCUJNBVGHARLHJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.46, ALogP 2.92, HBA 7, HBD 1, PSA 77.75, QED 0.6
Compound (SMILES): CCCn1c(CNC(=O)c2cccs2)nc2ccccc21
InChIKey: ALEOXKUWSASOMM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.4, ALogP 3.44, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(c2nc3ccc(C(=O)c4ccccc4)cc3n3cnnc23)CC1
InChIKey: JTFBGDSOACOMDB-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 430.47, ALogP 2.79, HBA 8, HBD 0, PSA 92.93, QED 0.46
Compound (SMILES): Cn1c2ccc(CC(=O)O)cc2c2cc(CC(=O)O)ccc21
InChIKey: KNCOSYBTWMHMNW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.31, ALogP 2.59, HBA 3, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): CCCCN(CCCNC(=O)c1c(C)cc(=O)oc1C)c1ccccc1
InChIKey: FKDCMBALBKERAZ-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 356.47, ALogP 3.68, HBA 4, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): CN1CCN(C(=S)NC(=O)/C=C/c2cccs2)CC1
InChIKey: XEFCKMOBLAEFFX-SNAWJCMRSA-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 295.43, ALogP 1.41, HBA 4, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): COc1ccc(CCNC(=O)c2c(O)nc3ccccc3c2O)cc1OC
InChIKey: LASRZHCDPFZTIP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 368.39, ALogP 2.64, HBA 6, HBD 3, PSA 100.91, QED 0.62
Compound (SMILES): CSC1=C(C#N)C(CC(C)C)C2=C(O)CCCC2=N1
InChIKey: JRXWKKBSOUBHNE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 276.4, ALogP 4.2, HBA 4, HBD 1, PSA 56.38, QED 0.84
Compound (SMILES): CN1CCCN(C(=O)Cc2c(Cl)cccc2Cl)c2nc3ccccc3nc21
InChIKey: UHUZFPGMOGFZMW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.3, ALogP 4.35, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): Cc1cccc(C(=O)OC(C)CN2CCN(C)CC2)c1.Cl
InChIKey: HZDNDBKAFBZVDL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.38, ALogP 1.79, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c([N+](=O)[O-])c1
InChIKey: YCHFDIUKGOFOKF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.51, ALogP 2.82, HBA 7, HBD 0, PSA 110.06, QED 0.39
Compound (SMILES): COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccccc2)o1
InChIKey: YBZWVRJWWVSAGA-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 385.44, ALogP 3.19, HBA 5, HBD 1, PSA 85.61, QED 0.68
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1ccc(Cl)cc1Cl
InChIKey: RPUFBGAIJXSOAN-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 316.18, ALogP 3.82, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): O=C(O)/C=C\C(=O)NC1CCCCC1
InChIKey: DEWAGGNAHQGYBD-SREVYHEPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 197.23, ALogP 1.08, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnnn2C)cc1S(=O)(=O)N(C)C
InChIKey: SUAIOVYQIRNPIQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 370.46, ALogP 0.5, HBA 8, HBD 1, PSA 110.08, QED 0.74
Compound (SMILES): COc1cc2nc(N(C)C)nc(N)c2cc1OC.Cl
InChIKey: ZPYIZKJUGLCUHO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.29, ALogP 1.3, HBA 6, HBD 1, PSA 73.5, QED 0.88
Compound (SMILES): CCc1cc2c(cc3c(=O)n(CC(=O)N4CCN(c5ccccn5)CC4)nc(CC)n32)s1
InChIKey: NSXNFFOJDSITML-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.57, ALogP 2.58, HBA 8, HBD 0, PSA 75.74, QED 0.47
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)sc1Cl
InChIKey: QGPMMQGJELYWGU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.15, ALogP 4.22, HBA 4, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(N)=O)s3)CC2=O)cc1C
InChIKey: OEERWDUCXQGURG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.51, ALogP 1.72, HBA 7, HBD 2, PSA 118.28, QED 0.56
Compound (SMILES): Cc1nnc(N(Cc2ccccc2)C(=O)c2cnccn2)s1
InChIKey: XJORFDQSTBLTBL-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 311.37, ALogP 2.48, HBA 6, HBD 0, PSA 71.87, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2[nH]nc(-c3ccccc3)c2c1
InChIKey: PFUCNMYKIVKBEV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 284.23, ALogP 3.05, HBA 5, HBD 1, PSA 114.96, QED 0.59
Compound (SMILES): CC(C)(C)CC(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1
InChIKey: YGUISVNYHSQCTL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 370.54, ALogP 3.45, HBA 6, HBD 2, PSA 83.98, QED 0.59
Compound (SMILES): C=CCNC(=O)c1sccc1Oc1ccc(F)cc1[N+](=O)[O-]
InChIKey: FVUYOCVXLWCRIL-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 322.32, ALogP 3.5, HBA 5, HBD 1, PSA 81.47, QED 0.5
Compound (SMILES): CC(=O)CCc1oc2ccc(NC(C)=O)cc2c1-c1ccc(C)o1
InChIKey: RUPPQKVARAUKRQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.36, ALogP 4.48, HBA 4, HBD 1, PSA 72.45, QED 0.75
Compound (SMILES): N#CCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc1Nc1ccccc1NC(=O)C(F)(F)F
InChIKey: JNZUWRKGDZJFDF-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 444.37, ALogP 4.62, HBA 7, HBD 2, PSA 125.88, QED 0.4
Compound (SMILES): CC1CCCCN1CC(O)COCCC12CC3CC(CC(C3)C1)C2.Cl
InChIKey: JFFOAHOTZQQBAM-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 335.53, ALogP 3.84, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): C=CCN=C(NC#N)SCC(=O)NCc1ccccc1
InChIKey: OQQVHISJDABPNV-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 288.38, ALogP 1.65, HBA 4, HBD 2, PSA 77.28, QED 0.27
Compound (SMILES): CCOC(=O)N1CCC(N=C(S)Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)CC1
InChIKey: BUPKLPQDHAPGPJ-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 484.67, ALogP 4, HBA 6, HBD 2, PSA 73.3, QED 0.38
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccccn1
InChIKey: LTGXEJIGGZQOOQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.46, ALogP 1.09, HBA 7, HBD 1, PSA 114.51, QED 0.64
Compound (SMILES): CCn1c(=O)[nH]c2ccccc2c1=O
InChIKey: LPMHWRUMVIPIGW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 190.2, ALogP 0.71, HBA 3, HBD 1, PSA 54.86, QED 0.72
Compound (SMILES): Nc1nc2nccc(-c3ccccn3)n2n1
InChIKey: PNWHVVHZTPBRBK-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 212.22, ALogP 0.77, HBA 6, HBD 1, PSA 81.99, QED 0.64
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIKey: NIELLPWNUAZBGO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 359.38, ALogP 3.61, HBA 6, HBD 1, PSA 73.34, QED 0.75
Compound (SMILES): O=C(CSc1nccn1Cc1ccco1)Nc1cccc(F)c1
InChIKey: QLARCXMPKMODJL-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 331.37, ALogP 3.39, HBA 5, HBD 1, PSA 60.06, QED 0.7
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccc(C(C)(C)C)cc1
InChIKey: PBYFXGAEJREXHC-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 427.96, ALogP 5.73, HBA 4, HBD 2, PSA 67.16, QED 0.52
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc(F)cc2)o1
InChIKey: BEOBUPPKDXXTPC-NTISSMGPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 4.22, HBA 5, HBD 2, PSA 80.73, QED 0.5
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(C[S+]([O-])Cc3ccccc3Cl)o2)cc1
InChIKey: FYXZZIDJGMYCQS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.92, ALogP 4.62, HBA 3, HBD 1, PSA 65.3, QED 0.59
Compound (SMILES): CN(CCNC(=O)CCCOc1cc(=O)n(C)c2ccccc12)Cc1ccccc1
InChIKey: NIJRNSLXXFDTJY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.51, ALogP 2.95, HBA 5, HBD 1, PSA 63.57, QED 0.53
Compound (SMILES): CCCCSc1nc(C)c(C(C)=O)cc1C#N
InChIKey: ADCUUGPRNLBFEF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.35, ALogP 3.36, HBA 4, HBD 0, PSA 53.75, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Nc1cc(C)cc(C)n1
InChIKey: ILIGLHWCBXUSJB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.33, ALogP 3.13, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): c1ccc2[nH]c3c4ccccc4nc-3nc2c1
InChIKey: ZXHAKCHVRRSWCZ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.25, ALogP 3.22, HBA 2, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2ccccc2Cl)nc1
InChIKey: VYZAHNWWSOQSQC-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 317.78, ALogP 3.73, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIKey: TYHDHPUAOQCPDZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.38, ALogP 3.13, HBA 4, HBD 1, PSA 72.2, QED 0.89
Compound (SMILES): O=C(c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O)N1CCOCC1
InChIKey: HKGFXGBCEFVJEB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.34, ALogP 2.39, HBA 4, HBD 0, PSA 51.54, QED 0.84
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl
InChIKey: BGTUCTZOOKPBSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 504.04, ALogP 3.83, HBA 7, HBD 1, PSA 95.5, QED 0.55
Compound (SMILES): Cc1cnc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cn1
InChIKey: TXPQPBACWRVULP-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 326.36, ALogP 1.51, HBA 5, HBD 1, PSA 84.42, QED 0.92
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Br)cc2)cnn1C
InChIKey: IHYXFEQUMJLZCS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.15, ALogP 2.74, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): CCOc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIKey: OIZZXNNRWVEULF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.52, ALogP 2.96, HBA 7, HBD 1, PSA 91.04, QED 0.45
Compound (SMILES): Cn1c(-c2ccc(O)nc2)nc2ccccc21
InChIKey: LWCUVEXXGCXPHP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell-based Gene Reporter Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 225.25, ALogP 2.34, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: IQGORPNOBQVDRM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.85, ALogP 4.27, HBA 4, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1
InChIKey: PSAZTHHVWMHDLU-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 395.48, ALogP 3.12, HBA 6, HBD 0, PSA 72.39, QED 0.63
Compound (SMILES): Cc1cc(C)n(C(=O)COc2ccccc2C)n1
InChIKey: GJFWQXNVWWLNEL-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 244.29, ALogP 2.53, HBA 4, HBD 0, PSA 44.12, QED 0.83
Compound (SMILES): CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccccc2)CC1
InChIKey: DECAYRMSMUUPRB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.46, ALogP 4.55, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)s2)cc1
InChIKey: UGYFMLHIDWQEFU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.5, ALogP 3.22, HBA 7, HBD 1, PSA 97.56, QED 0.65
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCCN3CCN(c4ccccc4F)CC3)n2)cc1
InChIKey: OSVUKECOZKOKFC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.52, ALogP 2.76, HBA 7, HBD 1, PSA 83.73, QED 0.53