lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)c1
InChIKey: GFNWUJUEMOZKQF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.47, ALogP 3.49, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): CCN(CCO)C(S)=Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIKey: SPOPRSWACOHEJV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.4, ALogP 1.49, HBA 6, HBD 2, PSA 88.43, QED 0.35
Compound (SMILES): COCCNC(=O)CCCCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: XPMUKDNTCBMYMF-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 342.46, ALogP 1.6, HBA 4, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2[nH]nc3ccccc23)cc1
InChIKey: ZCYZRFCYJMLPJN-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 339.35, ALogP 2.04, HBA 5, HBD 2, PSA 93.31, QED 0.67
Compound (SMILES): CC(c1nnc(Sc2nnnn2-c2ccccc2)n1-c1ccc(F)cc1)N(C)C
InChIKey: TZHNXHQAVVEDJF-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 410.48, ALogP 3.16, HBA 9, HBD 0, PSA 77.55, QED 0.48
Compound (SMILES): Cc1cc(OCc2cc(C(=O)N(C)C3CCOCC3)no2)cc(C)c1Cl
InChIKey: YWBGPRALJAFURV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.86, ALogP 3.77, HBA 5, HBD 0, PSA 64.8, QED 0.79
Compound (SMILES): Cc1nc(C(=O)NNC(=O)c2ccccc2)c(C(F)(F)F)o1
InChIKey: HTVMJVAWDFVFQI-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 313.24, ALogP 2.08, HBA 4, HBD 2, PSA 84.23, QED 0.83
Compound (SMILES): O=C(c1cccnc1)N1CCc2ccccc2C1
InChIKey: JOTBLKTWVIFNIB-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 238.29, ALogP 2.28, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): COc1ccc(-n2c(C)nnc2SCC(=O)N2CCOCC2)cc1
InChIKey: VFFMYJZIOSFRIJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.43, ALogP 1.54, HBA 7, HBD 0, PSA 69.48, QED 0.76
Compound (SMILES): CCOc1ccc(C2CC(=C3C(=O)N(C)C(=O)N(C)C3=O)NN2)cc1
InChIKey: OIPDFWPZUVUUIB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.37, ALogP 0.93, HBA 6, HBD 2, PSA 90.98, QED 0.63
Compound (SMILES): Nc1cccc2c([As](=O)(O)O)cccc12
InChIKey: PQATWXVDRZZHBC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.12
Compound (SMILES): COc1cc2ccccc2cc1C(=O)N1CCN(C)CC1.Cl
InChIKey: KGFNBDPAVRJPNE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.36, ALogP 2.24, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)Nc3ccc(F)cc3)ccc21
InChIKey: MBVZMEUQJROXMJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.49, ALogP 1.17, HBA 7, HBD 1, PSA 110.48, QED 0.59
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C3CCCCC3)n2N)c1C
InChIKey: JTJVLXXFQFBCFE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.5, ALogP 3.16, HBA 7, HBD 2, PSA 106.66, QED 0.46
Compound (SMILES): O=C(NCc1csc(-c2cccs2)n1)c1ccccc1
InChIKey: LZFPRHTWKAARHI-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 300.41, ALogP 3.8, HBA 4, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cn1ccnc1SCCNC(=O)CCc1nnc(CCc2ccccc2)o1
InChIKey: WJMKLGUXFSRJOW-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 385.49, ALogP 2.43, HBA 7, HBD 1, PSA 85.84, QED 0.43
Compound (SMILES): O=C1C(Cl)=C(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIKey: OPRRKCZVKFBAMT-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.83, ALogP 3.85, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C(c1cc(Br)ccc1F)N(C(=O)CCl)CC2
InChIKey: NWOYVUWTTVJPLW-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 = 3088 nM (pChEMBL 5.510000228881836)
Descriptors: MW 442.71, ALogP 4.32, HBA 3, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): O=C(O)c1sccc1SCc1ccc(Cl)c(Cl)c1
InChIKey: UCHDVTOVFHVWOS-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 319.23, ALogP 5.05, HBA 3, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): O=C(c1ccccc1)[C@H](Nc1ccc2ccccc2c1)c1ccccc1
InChIKey: RPFSNQSNYFOHOP-HSZRJFAPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 337.42, ALogP 5.88, HBA 2, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): O=c1oc(-c2ccccc2F)nc2c1cnn2-c1ccccc1
InChIKey: HVVVJLIBHSKMRP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.28, ALogP 3.18, HBA 5, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): COc1ccc(Cc2nnc(-c3cccc(C)c3)o2)cc1OC
InChIKey: BKFXLASKWVGOSF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.35, ALogP 3.65, HBA 5, HBD 0, PSA 57.38, QED 0.72
Compound (SMILES): COC(=O)[C@H](CCSC)NS(=O)(=O)c1ccccc1Br
InChIKey: CNEZKTCJYWMJJB-JTQLQIEISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.3, ALogP 2.02, HBA 5, HBD 1, PSA 72.47, QED 0.73
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1
InChIKey: JWGQTKTUADQREV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 485.61, ALogP 3.19, HBA 6, HBD 1, PSA 89.87, QED 0.48
Compound (SMILES): COC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)cc1Sc1ccccn1
InChIKey: PYIMNNGIUZQXEW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.82, ALogP 3.22, HBA 7, HBD 0, PSA 74.08, QED 0.65
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1c2ccccc2S(=O)(=O)c2ccccc21
InChIKey: PHCRBKNOFHXZFD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 408.48, ALogP 3.93, HBA 5, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): COc1ccccc1CNC(=O)CN1C(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: HKALSWXINZKFFB-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 471.58, ALogP 2.47, HBA 5, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): CCOc1cc2c(cc1OCC)C(C(=O)O)C(c1cc(OC)c(OC)c(OC)c1)N(C)C2=O
InChIKey: OBPGELYTFSMDSQ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.5, ALogP 3.5, HBA 7, HBD 1, PSA 103.76, QED 0.61
Compound (SMILES): O=C(NCc1csc(-c2cccs2)n1)C1CCCCC1
InChIKey: DDPYWFUJHDDYKU-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 306.46, ALogP 4.07, HBA 4, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cc1ccc(Nc2c3c(nc4ncnn24)CC(C)CC3)cc1
InChIKey: IKGHVWYQGAONOF-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 293.37, ALogP 3.3, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCOC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIKey: OGUVDPQOUHOPFS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.33, ALogP 1.4, HBA 7, HBD 0, PSA 69.38, QED 0.62
Compound (SMILES): Cc1ccc2c(c1C)OC(=O)CC2c1ccccc1
InChIKey: OCOQOKDTOOUSDB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.31, ALogP 3.74, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
InChIKey: QWOUEUGDFSZJLR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.47, ALogP 2.64, HBA 7, HBD 2, PSA 105.14, QED 0.4
Compound (SMILES): O=C(O)C1(S(=O)(=O)CCC(F)=C(F)F)CC1
InChIKey: MBGXAKJQDDEYHD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.22, ALogP 1.49, HBA 3, HBD 1, PSA 71.44, QED 0.81
Compound (SMILES): COc1cccc(CCNCc2ccc(SC)cc2)c1.O=C(O)C(=O)O
InChIKey: QCOONRJTXWZBPD-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 287.43, ALogP 3.75, HBA 3, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): CCOCCn1ccc2c(OCC(=O)NCCc3ccc(OC)c(OC)c3)cccc2c1=O
InChIKey: AGPFEFRZPRIEAR-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 454.52, ALogP 2.79, HBA 7, HBD 1, PSA 88.02, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1[N+](=O)[O-]
InChIKey: KOTBAVYTFOXIEH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 398.37, ALogP 1.44, HBA 7, HBD 0, PSA 123.89, QED 0.18
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O
InChIKey: CUZQQNHMFSMMOU-LKTVYLICSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 631.43, ALogP -0.97, HBA 8, HBD 7, PSA 249.96, QED 0.05
Compound (SMILES): CCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OC
InChIKey: IDMWDCQKQUPDJJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.49, ALogP 2.95, HBA 8, HBD 1, PSA 74.09, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c[nH]cn3)C2)c(C)c1
InChIKey: KXFXGQXQYUCOQY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.55, ALogP 2.6, HBA 5, HBD 2, PSA 98.4, QED 0.72
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2nc3c(cc2c1=O)CCCC3
InChIKey: HBBAPVCPFGSIAX-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 424.53, ALogP 3.43, HBA 7, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): O=S(=O)(Cc1cc(Sc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1
InChIKey: RXERMXCCZZQERE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.54, ALogP 5.27, HBA 5, HBD 0, PSA 59.92, QED 0.4
Compound (SMILES): O=C(CNC(=O)Cn1ccc2ccccc2c1=O)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: QXNDGEQWUVIXRO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 496.01, ALogP 2.1, HBA 6, HBD 2, PSA 86.68, QED 0.44
Compound (SMILES): Cc1c(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: QABWXOJYSXLKMZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 404.43, ALogP 2.11, HBA 6, HBD 1, PSA 93.41, QED 0.67
Compound (SMILES): CC1(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)CC1(Br)Br
InChIKey: RLUVOTYROZAWBL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.05, ALogP 2.25, HBA 4, HBD 2, PSA 101.34, QED 0.44
Compound (SMILES): CC(NC(=O)Cn1cc(C(F)(F)F)ccc1=O)c1ccc(F)cc1
InChIKey: QSZYVKYXYUJWFD-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 342.29, ALogP 2.88, HBA 3, HBD 1, PSA 51.1, QED 0.87
Compound (SMILES): CS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)N=C2S1
InChIKey: MMLUXKCFAFORGA-SSXADKOLSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.45, ALogP 2.12, HBA 9, HBD 1, PSA 142.46, QED 0.43
Compound (SMILES): NC(=O)C1CCN(C(S)=NCc2ccc3c(c2)OCO3)CC1
InChIKey: GZHPZIVORGWFLM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 321.4, ALogP 1.4, HBA 4, HBD 2, PSA 77.15, QED 0.5
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(C(=O)NC(C)c4ccccc4)cc3)nc3cccnc32)cc1
InChIKey: XCUPATSMKYGFGY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 508.65, ALogP 6.27, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): Cc1nn(CC(=O)NCc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]
InChIKey: CAEHWRCESZIGKZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.75, ALogP 2.38, HBA 5, HBD 1, PSA 90.06, QED 0.68
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NC3CCCC3)sc2n1
InChIKey: MRRXIEJCKOBELW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 289.4, ALogP 3.17, HBA 4, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CN(C)C(CNC(=O)CCc1nc(O)c2c3c(sc2n1)CCCC3)c1ccccc1
InChIKey: HIWFJRKLLVHKOM-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 424.57, ALogP 3.63, HBA 6, HBD 2, PSA 78.35, QED 0.61
Compound (SMILES): O=c1nc2ccccn2c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: IFESYHLZBRFKIF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.41, ALogP 2.02, HBA 5, HBD 0, PSA 71.75, QED 0.67
Compound (SMILES): CSc1ncccc1C(=O)NCC(=O)Nc1ccc(F)c(F)c1
InChIKey: XCWSMYFKSRLFGD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.35, ALogP 2.45, HBA 4, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1
InChIKey: ZZXRSQNBCFFVJK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.45, ALogP 3.09, HBA 7, HBD 1, PSA 86.11, QED 0.52
Compound (SMILES): N=C(NOC(=O)C1CCCCC1)c1cccnc1
InChIKey: BVMXMKCLGHLSBJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.3, ALogP 2.04, HBA 4, HBD 2, PSA 75.07, QED 0.48
Compound (SMILES): CC(=O)NCC(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: HAUIOEUWKQAETB-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 263.3, ALogP -0.66, HBA 3, HBD 3, PSA 101.29, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NCCc2nc3cc([N+](=O)[O-])ccc3n2C)cc1
InChIKey: IVIRCSYLYPKSPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.37, ALogP 2.46, HBA 6, HBD 1, PSA 99.29, QED 0.54
Compound (SMILES): O=C(CSc1nc2ccccc2s1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: DRRMWJZUIBNAAN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.96, ALogP 4.52, HBA 6, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)c1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: DHURWWPGSYVLLE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.33, ALogP 5.68, HBA 5, HBD 0, PSA 73.06, QED 0.4
Compound (SMILES): CC(C)(C)NC(S)=NNC(=O)c1ccccc1Cl
InChIKey: WBWZXEJWTHZRLM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 285.8, ALogP 2.66, HBA 2, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): CCCCN(C)C(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C
InChIKey: DRBBGSRMKSUAJL-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 397.54, ALogP 2.6, HBA 4, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): CCCOc1cccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)c1
InChIKey: TXNXNIRBMXLVCB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.48, ALogP 4.91, HBA 5, HBD 2, PSA 91.59, QED 0.44
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(-c2ccccc2)o1
InChIKey: IGVPVTJRTRLHHO-JLHYYAGUSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.28, ALogP 3.42, HBA 4, HBD 0, PSA 63.23, QED 0.48
Compound (SMILES): CCCCCCN1C(=O)NC(=O)/C(=C\NN2CCCCCC2)C1=O
InChIKey: QTCGPTRUTSQVPS-BUHFOSPRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.44, ALogP 1.91, HBA 5, HBD 2, PSA 81.75, QED 0.42
Compound (SMILES): COc1cc(C(C[N+](=O)[O-])c2c(C)[nH]c3ccccc23)ccc1O
InChIKey: KNVNPGBHPGAQDY-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 326.35, ALogP 3.6, HBA 4, HBD 2, PSA 88.39, QED 0.55
Compound (SMILES): CCCCCC(O)(CCN1CCCCC1)c1ccccc1.Cl
InChIKey: GPANOMOOGRQIQM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.46, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): Cc1cc(C(=O)N2CCCC(C(=O)c3ccc(Oc4ccccc4)cc3)C2)[nH]n1
InChIKey: IKBRDQWGXWXGCB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.46, ALogP 4.25, HBA 4, HBD 1, PSA 75.29, QED 0.66
Compound (SMILES): CN(C)c1nc2n(c(=O)n1)CCO2
InChIKey: CIPMVXYZLWSEDR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 182.18, ALogP -0.9, HBA 6, HBD 0, PSA 60.25, QED 0.56
Compound (SMILES): Sc1[nH]cnc2c3cc(Cl)ccc3nc1-2
InChIKey: RDOASWACARRMPF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 235.7, ALogP 3, HBA 3, HBD 2, PSA 41.57, QED 0.46
Compound (SMILES): CCOC(=O)C1CCCN(c2c(C(=O)c3ccccc3)cnc3ccc(OC)cc23)C1
InChIKey: RPXDUOBDXQGUDN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.49, ALogP 4.25, HBA 6, HBD 0, PSA 68.73, QED 0.44
Compound (SMILES): NC(=O)C1CCN(c2csc3ccc(F)cc3c2=O)CC1
InChIKey: HJCBZGUFVOIFLF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.36, ALogP 2.1, HBA 4, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): Br.CCCC1=NSC2=NCC(c3ccc(Br)cc3)=NN12
InChIKey: MLYOWRIJOZYYDC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.25, ALogP 3.69, HBA 5, HBD 0, PSA 40.32, QED 0.79
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1
InChIKey: OWFFNDWJXNQDNR-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 305.38, ALogP 1.71, HBA 4, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): CC[N+]1(CC)CC2=Cc3ccccc3CC2C1.[Br-]
InChIKey: VBOIACLZCNZPBZ-UHFFFAOYSA-M
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 228.36, ALogP 3.11, HBA 0, HBD 0, PSA 0, QED 0.68
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1
InChIKey: KMPBFVXHIKNWKE-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 356.4, ALogP 2.5, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): Cc1nnsc1-c1c(C(=O)Oc2ccccc2)c(C)nn1-c1ccccc1
InChIKey: OZAOIIVGXOIGBM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.44, ALogP 4.23, HBA 7, HBD 0, PSA 69.9, QED 0.39
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCCC1
InChIKey: YKUHIMLLSZRAJY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.43, ALogP 3.33, HBA 4, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1OC
InChIKey: DDBCUKBFZYQEJK-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 494.29, ALogP 4.05, HBA 8, HBD 2, PSA 128.99, QED 0.45
Compound (SMILES): O=C(C[n+]1cccc2ccccc21)c1ccc(Br)cc1.[Br-]
InChIKey: STNXBDBAFSGQMJ-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 327.2, ALogP 3.77, HBA 1, HBD 0, PSA 20.95, QED 0.53
Compound (SMILES): Cc1ccc(S(C)(=O)=N/C=C2\C(=O)c3sccc3N(C)S2(=O)=O)cc1
InChIKey: SHOGBLPHXSBQCH-GXDHUFHOSA-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 396.52, ALogP 3.02, HBA 6, HBD 0, PSA 83.88, QED 0.73
Compound (SMILES): CCS(=O)(=O)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: KGKZOUHHQQBHFN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.47, ALogP 2.28, HBA 5, HBD 0, PSA 53.51, QED 0.86
Compound (SMILES): CCS(=O)(=O)c1ccccc1C(=O)NC1CCCc2ccccc21
InChIKey: IXOSTFYPDAURKT-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 343.45, ALogP 3.29, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): Cc1ccc2ncccc2c1NS(=O)(=O)c1ccccc1
InChIKey: HMPDBPCWFICJMU-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 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccnc1Oc1ccc(Cl)cc1
InChIKey: LTNXZSHZHNYBRZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 382.8, ALogP 4.55, HBA 5, HBD 1, PSA 69.68, QED 0.72
Compound (SMILES): O=C(NN=C(S)Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
InChIKey: MLQFVHZYYRCHHQ-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 373.79, ALogP 4.4, HBA 2, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2C)c1NCCC(O)C(F)(F)F
InChIKey: PXWYGMRHDFSWCD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.31, ALogP 1.87, HBA 7, HBD 2, PSA 89.27, QED 0.78