lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cn1
InChIKey: SRAZZKRKJJBGBT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.22, ALogP 2.86, HBA 4, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): COC(C(=O)Nc1ccc(C(N)=O)cc1)c1ccccc1
InChIKey: NBFRIWPNGBYMSS-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 284.32, ALogP 2.11, HBA 3, HBD 2, PSA 81.42, QED 0.88
Compound (SMILES): N#CC1=C(N)C2=CCCC[C@H]2[C@H](c2cccc(F)c2)C1(C#N)C#N
InChIKey: IWSDVPIJHURQEI-PBHICJAKSA-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 318.36, ALogP 3.42, HBA 4, HBD 1, PSA 97.39, QED 0.86
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccco1)N(C(=O)c1csnn1)c1cccc(F)c1
InChIKey: KEVMRXDHUPDDHA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.49, ALogP 4.11, HBA 6, HBD 1, PSA 88.33, QED 0.64
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)n1
InChIKey: ANIFVASYGXYBCN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.54, ALogP 2.78, HBA 10, HBD 1, PSA 108.23, QED 0.39
Compound (SMILES): CCCC1(c2ccccc2)NC(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O
InChIKey: NOCIOXVJPQPCRH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 391.43, ALogP 2.53, HBA 4, HBD 1, PSA 86.79, QED 0.61
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: FBWHKKZYNMQUNB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.35, ALogP 3.49, HBA 6, HBD 1, PSA 102.3, QED 0.33
Compound (SMILES): O=C(O)c1cccc2cccnc12
InChIKey: QRDZFPUVLYEQTA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 173.17, ALogP 1.93, HBA 2, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2)c1Cl
InChIKey: LJYMRPPUCOLEJT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.66, ALogP 3.48, HBA 3, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): CCc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1
InChIKey: QULFYMZJXALSRP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 324.41, ALogP 3.87, HBA 5, HBD 1, PSA 63.08, QED 0.44
Compound (SMILES): COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccccc5OC)n4n3)CC2)c1
InChIKey: ADFWWUWDJYHCET-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 487.56, ALogP 3.04, HBA 9, HBD 1, PSA 97.12, QED 0.41
Compound (SMILES): CCCN1Cc2cccc(C(=O)Nc3ccc(CC)cc3)c2C1=O
InChIKey: SNTORONKNVBABY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.41, ALogP 3.87, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=C(Nc1nncs1)C1CC(=O)N(C2CCCC2)C1
InChIKey: HBJUVEIWJZMBKW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.35, ALogP 1.27, HBA 5, HBD 1, PSA 75.19, QED 0.9
Compound (SMILES): COc1cccc(-n2c(SCC(N)=O)nc3ccccc3c2=O)c1
InChIKey: OUZNLTMTXMVQLL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.39, ALogP 1.97, HBA 6, HBD 1, PSA 87.21, QED 0.57
Compound (SMILES): COCCn1c(SCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)nnc1-c1ccncc1
InChIKey: WNTJAOVKDVFLTK-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 483.6, ALogP 5.12, HBA 8, HBD 0, PSA 74.83, QED 0.21
Compound (SMILES): CCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl
InChIKey: LCOQELNEMKVZJM-FQEVSTJZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 397.91, ALogP 4.08, HBA 2, HBD 3, PSA 73.99, QED 0.5
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(NC(=O)CNC3CCCC3)cc2)C1
InChIKey: SCFDMWWQRNYHBU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.53, ALogP 2.58, HBA 4, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): COc1ccc(OCC(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIKey: NASPTOCOVAPMGX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 382.38, ALogP 0.78, HBA 7, HBD 2, PSA 111.55, QED 0.63
Compound (SMILES): COc1ccc(NC(C)C(=O)Nc2ccc(C#N)cc2)cc1Cl
InChIKey: KKUUWEBHKUKILH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 329.79, ALogP 3.66, HBA 4, HBD 2, PSA 74.15, QED 0.88
Compound (SMILES): CN(C)c1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: RIXCESCQOUSSJX-BQYQJAHWSA-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 192.22, ALogP 2, HBA 3, HBD 0, PSA 46.38, QED 0.54
Compound (SMILES): O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1
InChIKey: DECWXYLFHMBUJC-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 420.45, ALogP 3.97, HBA 5, HBD 3, PSA 113.37, QED 0.33
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccc(Cl)cc4)nc(C)c3c2C)cc1
InChIKey: BXPITSRJPOZWMD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 463.97, ALogP 4.26, HBA 6, HBD 1, PSA 81.81, QED 0.44
Compound (SMILES): CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIKey: TVDLTUBDZVFIKO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.49, ALogP 4.47, HBA 4, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: FIJUQUJXUAZFNO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 360.8, ALogP 1.87, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): CCCCNC(=O)c1ccccc1Cl
InChIKey: PERRBGDAOVSLIV-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 211.69, ALogP 2.87, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): CCOc1cc(/C=C(\C#N)c2ccccn2)ccc1O
InChIKey: RTHARNSXBLPWQL-UKTHLTGXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 3.25, HBA 4, HBD 1, PSA 66.14, QED 0.86
Compound (SMILES): CCCn1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2
InChIKey: AIZYZWWCEIIOGJ-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 335.39, ALogP 1.22, HBA 8, HBD 1, PSA 91.16, QED 0.76
Compound (SMILES): CCSCc1nnc(SCC(=O)Nc2cccc(SC)c2)n1C
InChIKey: RHASXEOZTMMNQT-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 368.55, ALogP 3.52, HBA 7, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1-c1ccccc1
InChIKey: NVGDYEZKSPNREY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 5687 nM (pChEMBL 5.25)
Descriptors: MW 402.35, ALogP 6.53, HBA 2, HBD 1, PSA 29.1, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)c(F)c1
InChIKey: ARCJREXDSBHEON-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.43, ALogP 3.76, HBA 7, HBD 3, PSA 106.24, QED 0.59
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccc(Sc3ccc(C)cc3)c(NC(C)=O)c2)cc1OC
InChIKey: GEEQZVMWBAUJHL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.59, ALogP 5.44, HBA 5, HBD 2, PSA 76.66, QED 0.44
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1CCCC(=O)N1CCCCC1CCO
InChIKey: SETBPHNQWVZDRQ-JXAWBTAJSA-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 436.57, ALogP 3.57, HBA 5, HBD 1, PSA 60.85, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(C3Nc4ccccc4C(=O)N3O)o2)cc1
InChIKey: JNRJHSSQKROMAM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.38, ALogP 4.08, HBA 6, HBD 2, PSA 92.01, QED 0.53
Compound (SMILES): CC(C)Sc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIKey: TZNQPBRLZYVACX-AWEZNQCLSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.48, ALogP 4.38, HBA 6, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1ccnn1C
InChIKey: QKKNLCDXPBSYQV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 255.35, ALogP 3.52, HBA 4, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CS(=O)(=O)NCc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: WVFFZAQEZQYPOK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 318.4, ALogP 1.67, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CCOc1ccc(N2C(=O)CC(NCc3ccc(F)cc3)C2=O)cc1
InChIKey: XNJMIMLVSQLHFB-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 342.37, ALogP 2.65, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(C)o2)CC1
InChIKey: XEVHBWUJGRPIEB-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 371.48, ALogP 4.2, HBA 5, HBD 0, PSA 51.91, QED 0.65
Compound (SMILES): CCCCC(=O)Nc1c(O)nc2ccccc2c1O
InChIKey: JNYOMKSHUGWGRK-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 260.29, ALogP 2.77, HBA 4, HBD 3, PSA 82.45, QED 0.79
Compound (SMILES): Br.Cc1ccccc1Cn1ccc(=NCc2ccccc2)cc1
InChIKey: OBBCWMOQGOPLKB-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 288.39, ALogP 3.95, HBA 2, HBD 0, PSA 17.29, QED 0.69
Compound (SMILES): COc1ccc2nc3ccccc3nc2c1N
InChIKey: NXMHFOGBPMFZHN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.25, ALogP 2.37, HBA 4, HBD 1, PSA 61.03, QED 0.51
Compound (SMILES): CCOC(=O)Cn1c2ccccc2n2nc(CCC(=O)O)c(=O)nc12
InChIKey: IXZQBMRNYLFLPA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 344.33, ALogP 0.62, HBA 8, HBD 1, PSA 115.79, QED 0.65
Compound (SMILES): Cn1cccc1C(=O)OCc1ccc(F)cc1
InChIKey: OWIQWFUZQDDZDO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.24, ALogP 2.52, HBA 3, HBD 0, PSA 31.23, QED 0.76
Compound (SMILES): CC(=O)OCCNc1cc(N2CCN(C)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: YMYSPXFEXQIONX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 2.77, HBA 8, HBD 1, PSA 87.91, QED 0.39
Compound (SMILES): CC(=O)Nc1cccc(Oc2nc(-c3ccccn3)nc3ccccc23)c1
InChIKey: KVIZOTQMWXNPLW-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 356.39, ALogP 4.44, HBA 5, HBD 1, PSA 77, QED 0.58
Compound (SMILES): O=C(CN(CCO)c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: VGIBBMUSSVTIPM-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 453.95, ALogP 1.8, HBA 6, HBD 2, PSA 99.18, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C2CSC3(C)CCC(=O)N23)ccc1Cl
InChIKey: RLTATMKHXNFCPX-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 475.98, ALogP 1.53, HBA 7, HBD 1, PSA 113.09, QED 0.62
Compound (SMILES): C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cc2oc3ccccc3c2cc1OC
InChIKey: BDMGDPXBBZGXOX-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 518.57, ALogP 5.82, HBA 8, HBD 1, PSA 91.41, QED 0.18
Compound (SMILES): O=C1CSC(c2cccnc2)N1Cc1ccc(Cl)cc1Cl
InChIKey: QEUQNLNBOLGANT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 339.25, ALogP 4.16, HBA 3, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: ADPFLXJQLMNFIT-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 475.41, ALogP -0.27, HBA 8, HBD 3, PSA 148.37, QED 0.55
Compound (SMILES): CC(C(=O)N1CCCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIKey: LFIJNFKDTIAYFU-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 358.89, ALogP 2.9, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): Cc1c(C(=O)NCCSCc2ccccc2Cl)cccc1[N+](=O)[O-]
InChIKey: NLGDHDRTZVRDNT-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 364.85, ALogP 4.22, HBA 4, HBD 1, PSA 72.24, QED 0.45
Compound (SMILES): N#C/C(=C(/O)c1ccc([N+](=O)[O-])cc1)c1nnc2n1CCCCC2
InChIKey: AIIARTFOVMEGCK-SQFISAMPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.33, ALogP 2.86, HBA 7, HBD 1, PSA 117.87, QED 0.4
Compound (SMILES): O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: LBBORJBLRJNRBA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.32, ALogP 2.97, HBA 6, HBD 1, PSA 105.67, QED 0.53
Compound (SMILES): CC(NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)c(Cl)c1)c1ccccc1
InChIKey: BSQDQECFHQNRHZ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 438.93, ALogP 2.62, HBA 5, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): O=C(CCSc1ccc(Cl)cc1)NCc1ccccn1
InChIKey: KWILUWPJYMCJLI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.82, ALogP 3.53, HBA 3, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): COc1ccc(CCN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1OC
InChIKey: FTBSCBYYPKZKQM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 468.58, ALogP 3.5, HBA 5, HBD 1, PSA 84.94, QED 0.49
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cccn(Cc3ccc4c(c3)OC(F)(F)O4)c2=O)c1
InChIKey: YJVOPYAWBGDKJV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.42, ALogP 4.26, HBA 6, HBD 1, PSA 78.79, QED 0.62
Compound (SMILES): CCOC(=O)c1c2ccc(OCC(=O)NN)cc2n2ccccc12
InChIKey: ONNYYHCXUXPIRO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.34, ALogP 1.64, HBA 6, HBD 2, PSA 95.06, QED 0.32
Compound (SMILES): CC(C(=O)Nc1cccc([N+](=O)[O-])c1)n1nnc2ccccc21
InChIKey: FMMUQJZBEPIKRG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.3, ALogP 2.54, HBA 6, HBD 1, PSA 102.95, QED 0.59
Compound (SMILES): COC(=O)c1cc(Cl)c(NS(=O)(=O)c2ccccc2)cc1OC
InChIKey: AEQVSNRZXZYCGV-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 355.8, ALogP 2.94, HBA 5, HBD 1, PSA 81.7, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCc2ccccc2)OCO4)no1
InChIKey: PWQFMVXKVXAKNS-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.5, ALogP 3.4, HBA 9, HBD 1, PSA 108.48, QED 0.33
Compound (SMILES): O=C1CC(c2ccco2)=Nc2ccccc2N1
InChIKey: ZOJLKJWDGDZCLL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 226.24, ALogP 2.74, HBA 3, HBD 1, PSA 54.6, QED 0.81
Compound (SMILES): O=C(NNC(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1ccccc1Cl
InChIKey: NSFTZKZJOFVISJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.77, ALogP 2.1, HBA 5, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): CNNC(=O)C(=O)NNS(=O)(=O)c1ccccc1
InChIKey: CIMJCBPWUZRBSR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 272.29, ALogP -1.75, HBA 5, HBD 4, PSA 116.4, QED 0.38
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)NCc1cccs1
InChIKey: AGCFGMRJYNGOCI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.43, ALogP 2.13, HBA 7, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): CC(C)(C)C1CCC(C(=O)OCC(=O)c2ccc[nH]2)CC1
InChIKey: MJILJZHJJHBZMV-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 2523.7 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.39, ALogP 3.59, HBA 3, HBD 1, PSA 59.16, QED 0.68
Compound (SMILES): CSC(S)=NN=Cc1ccc(Br)cc1
InChIKey: IRHSUEYPHSATNP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.22, ALogP 3.43, HBA 3, HBD 1, PSA 24.72, QED 0.38
Compound (SMILES): CN(C)C(CN=C(S)Nc1ccc(F)cc1)c1cccnc1
InChIKey: ABRKOBXKXANSFS-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 318.42, ALogP 3.22, HBA 3, HBD 2, PSA 40.52, QED 0.51
Compound (SMILES): CCC(CO)n1cnnc1-c1ccncc1
InChIKey: OYBUYSYZXPMVOD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 218.26, ALogP 1.28, HBA 5, HBD 1, PSA 63.83, QED 0.84
Compound (SMILES): CN1CCC(N(C)C(=S)NC(=O)c2ccc(Br)cc2)CC1
InChIKey: WURNYCGXLYPJMH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 370.32, ALogP 2.49, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1ccc(-c2csc3ncnc(O)c23)cc1
InChIKey: JYFIHIWXQSVJIL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.3, ALogP 3.37, HBA 4, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): COCCN1CCN(c2c(C)c(C)nc3cc(-c4cccc(OC)c4)nn23)CC1
InChIKey: ZQKVYGJZZKGVAI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.51, ALogP 2.79, HBA 7, HBD 0, PSA 55.13, QED 0.64
Compound (SMILES): COc1cc(S(=O)(=O)NCc2ccccn2)c(OC)cc1Cl
InChIKey: IOPBATMRVXNTCA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 342.8, ALogP 2.23, HBA 5, HBD 1, PSA 77.52, QED 0.87
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)c(=O)n(-c2ccccc2)n1C
InChIKey: POILAADMAMLARG-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 418.41, ALogP 3.12, HBA 8, HBD 1, PSA 100.52, QED 0.55
Compound (SMILES): CCOc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)ccc1O
InChIKey: VQEMYDVBZOWFAX-ZSOIEALJSA-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 358.78, ALogP 2.91, HBA 4, HBD 2, PSA 78.87, QED 0.65
Compound (SMILES): C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1
InChIKey: IFUPXVHNFNNTBO-VLFFTXJOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 453.5, ALogP 0.82, HBA 6, HBD 3, PSA 143.19, QED 0.57
Compound (SMILES): N#C/C(=C/c1ccc(-c2ccc(Br)cc2)o1)C(=O)NC1CCCCC1
InChIKey: LXRLUZBXKIHVNN-QINSGFPZSA-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 399.29, ALogP 5.06, HBA 3, HBD 1, PSA 66.03, QED 0.58
Compound (SMILES): COCCNC(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccc(Cl)cc2Cl)c1Cl
InChIKey: QQRUMUBXIZHNFI-AATRIKPKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.75, ALogP 3.52, HBA 6, HBD 1, PSA 82.45, QED 0.35
Compound (SMILES): CC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccc(F)cc1
InChIKey: HJGFYEXHYLXQIW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 324.36, ALogP 3.66, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cn1nccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ULONTTRJUBIQPG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.33, ALogP 2.4, HBA 4, HBD 0, PSA 41.37, QED 0.84
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(CCCn2ccnc2)c1=N
InChIKey: ODOSBTUTFNYYLR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.37, ALogP 1.29, HBA 8, HBD 1, PSA 104.76, QED 0.56
Compound (SMILES): Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc21
InChIKey: IRJIUCKHDXLOQX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 481.53, ALogP 2.45, HBA 8, HBD 0, PSA 110.69, QED 0.33
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2)nc1O
InChIKey: MHFTTYLYTCCJGW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 215.21, ALogP 2.15, HBA 3, HBD 2, PSA 70.42, QED 0.8
Compound (SMILES): Cc1noc(C)c1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: TVKKKHZCDIQVIC-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 396.44, ALogP 2.96, HBA 6, HBD 0, PSA 89.71, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: SHTKYWSBRDIPDC-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 301.82, ALogP 4.57, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1
InChIKey: OVSUBONNIMCYGQ-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 445.35, ALogP 5.77, HBA 4, HBD 1, PSA 54.71, QED 0.52
Compound (SMILES): COc1ccc(C(CC(=O)Nc2cc(OC)cc(OC)c2)n2cccc2)cc1
InChIKey: QOFNAHJMUADFPJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.44, ALogP 4.13, HBA 5, HBD 1, PSA 61.72, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(C)nc(-c3ccccc3)n2)cc1
InChIKey: MHPIVQZZFBEHAM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 10311.9 nM (pChEMBL 4.989999771118164)
Descriptors: MW 333.39, ALogP 4.37, HBA 5, HBD 1, PSA 64.11, QED 0.7