lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CCNC(=O)Cn1c(=O)oc2ccccc21
InChIKey: BPIHPRNVMPDEFF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.35, ALogP 1.96, HBA 5, HBD 1, PSA 73.47, QED 0.75
Compound (SMILES): O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc([N+](=O)[O-])s1
InChIKey: HUFCAJDEYUITEP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.76, ALogP 3.14, HBA 7, HBD 1, PSA 102.95, QED 0.58
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccco2)c1C
InChIKey: YHOGZPKCCYBWDB-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 290.32, ALogP 2.33, HBA 4, HBD 2, PSA 84.33, QED 0.83
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1=COCCO1
InChIKey: ZNGPOOQENQJNDX-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 262.29, ALogP 2.12, HBA 5, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): CCCCNC(=O)c1cc(-c2ccc(F)cc2)on1
InChIKey: FHWLUAALWWOHQO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.28, ALogP 3.01, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): CN(C)C(=O)Oc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1
InChIKey: OQEQPVUDFLODBK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.34, ALogP 4.27, HBA 5, HBD 0, PSA 72.89, QED 0.51
Compound (SMILES): Cc1ccc(-c2ccc(SCC(=O)c3ccccc3)nn2)cc1
InChIKey: OHODLBAQKBIMGA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.42, ALogP 4.43, HBA 4, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): CCCC(=O)NCCCc1nc2ccccc2n1CC
InChIKey: KZUUAXDVSXLFJU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.38, ALogP 2.91, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCSc1nnc(CNc2ccc(C)cc2)n1C
InChIKey: YLAVTXQSFTVGKO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 262.38, ALogP 2.85, HBA 5, HBD 1, PSA 42.74, QED 0.84
Compound (SMILES): O=C(Nc1cccc(OCC(=O)N2CCOCC2)c1)c1cccc(Cl)c1
InChIKey: KTRRYCCLAJPWIT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.82, ALogP 2.83, HBA 4, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): O=C(NCc1cccnc1)c1cnc2n(c1=O)CCS2
InChIKey: GUFGBDDMILVORM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.33, ALogP 0.67, HBA 6, HBD 1, PSA 76.88, QED 0.84
Compound (SMILES): COc1cc(/C=C(/C(=O)c2cccs2)c2nc3ccccc3[nH]2)cc(OC)c1O
InChIKey: MRJPNJSUWJVJEX-UVTDQMKNSA-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 406.46, ALogP 4.77, HBA 6, HBD 2, PSA 84.44, QED 0.36
Compound (SMILES): Cc1ccc2nc(-c3ccccc3O)c(Nc3ccc4c(c3)OCCO4)n2c1
InChIKey: MFWFIYVSPBVPOS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.41, ALogP 4.53, HBA 6, HBD 2, PSA 68.02, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2cccc[n+]2C)ccc1OCC(=O)Nc1ccccc1C.[I-]
InChIKey: VRCKIAMLMFBJNZ-BNSHTTSQSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.48, ALogP 4.02, HBA 3, HBD 1, PSA 51.44, QED 0.62
Compound (SMILES): CCN1C(=O)/C(=C/c2c(C)nn(C)c2C)SC1=S
InChIKey: OEUYXEOVBPAFFN-POHAHGRESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.41, ALogP 2.26, HBA 5, HBD 0, PSA 38.13, QED 0.62
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FBLYJVKTJDEHJQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.6, ALogP 4.19, HBA 5, HBD 0, PSA 48.38, QED 0.52
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4C)c3C)no2)c1
InChIKey: GYHIIJSVJMUGJD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.48, ALogP 4.77, HBA 6, HBD 1, PSA 82.18, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccco2)c(OC)c1
InChIKey: VTLDMLKJJQWSCT-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 366.37, ALogP 3.8, HBA 5, HBD 2, PSA 89.8, QED 0.69
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: DVZIFZCRHHMODV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.36, ALogP 2.57, HBA 4, HBD 1, PSA 64.63, QED 0.95
Compound (SMILES): CC1C=CCC2C(=O)N(c3cc(Cl)ccc3O)C(=O)C12
InChIKey: JKYGQEBBBWTAHT-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 291.73, ALogP 2.75, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)Nc1cccnc1
InChIKey: CUKKLBVMQFKWSC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.32, ALogP 2.83, HBA 3, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): CC(CNC(=O)CCn1c(=O)c2cccn2c2ccc(F)cc21)c1ccccc1
InChIKey: OHQPZHVCUPGNCE-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 391.45, ALogP 3.7, HBA 4, HBD 1, PSA 55.51, QED 0.54
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN2CCN(C3CCCCC3)C(=O)C2)cc1F
InChIKey: YMBBWMMHBZKRJI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.47, ALogP 3.2, HBA 4, HBD 1, PSA 61.46, QED 0.86
Compound (SMILES): Cc1cccn2c(CNCCCn3ncc4ccccc43)c(C(=O)N3CCCCC3)nc12
InChIKey: JMARUNDORNWCPN-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.56, ALogP 3.8, HBA 6, HBD 1, PSA 67.46, QED 0.45
Compound (SMILES): COc1cc(CN2CCN(c3cccc(Cl)c3)CC2)cc(OC)c1OC
InChIKey: OZZZZNWJPKCYDI-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 376.88, ALogP 3.69, HBA 5, HBD 0, PSA 34.17, QED 0.77
Compound (SMILES): CC(=O)N/C(=C\c1ccccc1)C(=O)OCc1ccc(F)cc1
InChIKey: OYWLHPSDISRMGM-BOPFTXTBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.33, ALogP 3.05, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COc1ccc(OC)c(C(=O)CSc2nc3ccccc3n2CC(=O)NC(C)(C)C)c1
InChIKey: OTDGDRDJNYEEOI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.55, ALogP 3.94, HBA 7, HBD 1, PSA 82.45, QED 0.42
Compound (SMILES): COc1ccc(C2NC(Cc3ccccc3)(C(=O)O)C3C(=O)N(c4ccccc4OC)C(=O)C23)cc1
InChIKey: DFZQJCZMGLIVBG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.52, ALogP 3.22, HBA 6, HBD 2, PSA 105.17, QED 0.49
Compound (SMILES): CC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1
InChIKey: FPICRLVNZDWHNZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 483.55, ALogP 2.12, HBA 7, HBD 1, PSA 114.78, QED 0.52
Compound (SMILES): O=C(NC(=S)NNS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: DWCYYARQGGUVGK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.41, ALogP 1.09, HBA 6, HBD 3, PSA 130.44, QED 0.4
Compound (SMILES): Cc1cc(N2CCCC2)ccc1C=C(C#N)C#N
InChIKey: CBCUKVUPBNRXTB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 237.31, ALogP 3.03, HBA 3, HBD 0, PSA 50.82, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1C2C(=O)N(c3ccccc3)C(=O)C2C2CCCN21
InChIKey: LSGCURXUUXADFZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.86, ALogP 3.18, HBA 4, HBD 0, PSA 57.69, QED 0.59
Compound (SMILES): O=C(NC1CC1)c1cc2cc(Br)ccc2s1
InChIKey: WDBFZOXGWOPOMS-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 296.19, ALogP 3.56, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=c1oc2ccccc2nc1/C=C(\O)c1ccccc1
InChIKey: KDNJHCOMTTUDDG-UVTDQMKNSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 265.27, ALogP 3.24, HBA 4, HBD 1, PSA 63.33, QED 0.72
Compound (SMILES): Cc1cccc(N=C(S)N(CCCN(C)C)Cc2cc3cc4c(cc3nc2O)OCO4)c1
InChIKey: ZAFMCQMXEQAJMP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.58, ALogP 4.35, HBA 6, HBD 2, PSA 70.42, QED 0.32
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(-c2ccccn2)c1
InChIKey: SIDPVXCFCSLEKA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.12, ALogP 1.78, HBA 5, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccn2)c2ccccc2Cl)c1O
InChIKey: IVVKFDJWFIENGM-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.78, ALogP 3.09, HBA 6, HBD 3, PSA 95.59, QED 0.65
Compound (SMILES): CC(Sc1nnc(-c2ccco2)o1)C(=O)NCCC1=CCCCC1
InChIKey: BTYXHAFGPITYBS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.44, ALogP 3.82, HBA 6, HBD 1, PSA 81.16, QED 0.61
Compound (SMILES): CC1CC(C)CN(CCCOc2ccccc2[N+](=O)[O-])C1.O=C(O)C(=O)O
InChIKey: QNYRWYAZXJUNIN-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.38, ALogP 3.34, HBA 4, HBD 0, PSA 55.61, QED 0.46
Compound (SMILES): Oc1ccnc(NCCc2ccccc2)n1
InChIKey: GYTTWOQVSQQXBS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 215.26, ALogP 1.84, HBA 4, HBD 2, PSA 58.04, QED 0.82
Compound (SMILES): CN1CC(C(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccc(Cl)cc2)C1
InChIKey: ADSQMWMNCUJMRN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.8, ALogP 3.78, HBA 4, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc(OC)c1O
InChIKey: JMXVHYPSBANVAQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.45, ALogP 5.2, HBA 5, HBD 2, PSA 67.37, QED 0.5
Compound (SMILES): O=C(CNCc1ccc(F)cc1)Nc1ccc(C(=O)N2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: PPKRFYMZVDXASG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 369.44, ALogP 3.18, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1cccc2c(O)cccc12)c1ccco1
InChIKey: LUBYNXKDESUSRO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.35, ALogP 3.27, HBA 4, HBD 3, PSA 74.5, QED 0.63
Compound (SMILES): Cc1nc2c(C(=O)NCCC(C)C)cnn2c(O)c1Cl
InChIKey: NWNVJUVZTWOJHG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.76, ALogP 2.17, HBA 5, HBD 2, PSA 79.52, QED 0.91
Compound (SMILES): COc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(O)nc2c1
InChIKey: SOPOGOIFAHUOAP-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 471.54, ALogP 1.94, HBA 7, HBD 2, PSA 118.06, QED 0.54
Compound (SMILES): O=C(OCCNC1=NS(=O)(=O)c2ccccc21)c1cccnc1
InChIKey: KLPWQSDNGJYNTH-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 331.35, ALogP 0.98, HBA 6, HBD 1, PSA 97.72, QED 0.66
Compound (SMILES): CCOCCCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2ccccc2c1=O
InChIKey: DEJJIGBDDAEVQM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.55, ALogP 3.51, HBA 7, HBD 2, PSA 102.32, QED 0.28
Compound (SMILES): CCCC(=O)Nc1ccc(C)c(O)c1
InChIKey: RPSBUMQNQWMWSU-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 193.25, ALogP 2.44, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CCOC(=O)c1c(C)n(C(=O)c2ccco2)c(=O)n1C(=O)c1ccco1
InChIKey: HAPFPNSMGAADOQ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: PUBCHEM_BIOASSAY: Complement C1s ELISA. (Class of assay: confirmatory) [Related pubchem assays: 538, 787 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.31, ALogP 1.7, HBA 9, HBD 0, PSA 113.65, QED 0.65
Compound (SMILES): COc1ccc(N=C(S)NCCCN2CCCC2=O)c(OC)c1
InChIKey: XMHBRPNQRWUYBN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.45, ALogP 2.22, HBA 4, HBD 2, PSA 63.16, QED 0.35
Compound (SMILES): CCC(C)Nc1nc(N)c([N+](=O)[O-])c(NCCO)n1
InChIKey: OLVLYXWVPSSIHD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.29, ALogP 0.58, HBA 8, HBD 4, PSA 139.23, QED 0.42
Compound (SMILES): C=CCc1cc(Cl)ccc1OCCCNC(C)C.O=C(O)C(=O)O
InChIKey: LUPTZDOMPVZNSS-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 267.8, ALogP 3.84, HBA 2, HBD 1, PSA 21.26, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1F
InChIKey: JNMUYTUJDCUQGN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.31, ALogP 3.22, HBA 4, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CCCC2CCCCC2)c(O)c1
InChIKey: SCLMQKBEVWQUAC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.39, ALogP 4.39, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)c1nnc(N)s1
InChIKey: ZZYXSDZGSTXXPQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.76, ALogP 3.22, HBA 5, HBD 1, PSA 61.03, QED 0.93
Compound (SMILES): CCn1cc(S(=O)(=O)N2CCCC2)cn1
InChIKey: SZMRAHPLWMQIQR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 229.3, ALogP 0.69, HBA 4, HBD 0, PSA 55.2, QED 0.77
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1cccnc1
InChIKey: XIJZRCUKZMFDLR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.83, ALogP 3.75, HBA 5, HBD 1, PSA 76.88, QED 0.58
Compound (SMILES): N#Cc1ccc2c(c1)NC(=O)C1CCCN21
InChIKey: XHSZJQLCGQWYPQ-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 213.24, ALogP 1.48, HBA 3, HBD 1, PSA 56.13, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: DCVHMNYYLOZYBF-JLHYYAGUSA-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 436.49, ALogP 3.01, HBA 6, HBD 3, PSA 105.49, QED 0.32
Compound (SMILES): Cl.O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: HBJXJEMFVBTURJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.47, ALogP 4.31, HBA 5, HBD 1, PSA 78.72, QED 0.46
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c1
InChIKey: FPXZFAVRKNJGEA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 484.91, ALogP 1.67, HBA 8, HBD 2, PSA 137.1, QED 0.51
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2ccccc2)CC1
InChIKey: HAMNLVCHMBVYCU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 334.38, ALogP 3.13, HBA 6, HBD 0, PSA 69.44, QED 0.73
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cccc(C(=O)N3CCC(C(=O)OCC)CC3)c2)CC1
InChIKey: JJVRAGNKHSZMNW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 444.53, ALogP 2.52, HBA 6, HBD 0, PSA 93.22, QED 0.63
Compound (SMILES): COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)c1
InChIKey: CZOYGGFDHHSHQN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.53, ALogP 1.75, HBA 4, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1cccs1
InChIKey: SCTVAJBHKGQFNL-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.49, ALogP 3.52, HBA 6, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1OC
InChIKey: YPEWDPLJTBPKGZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.48, ALogP 4.03, HBA 7, HBD 1, PSA 78.91, QED 0.6
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIKey: CORAKISRXYSJAR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.32, ALogP 3, HBA 7, HBD 1, PSA 133.2, QED 0.53
Compound (SMILES): CC1=C(C)SC(=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)S1
InChIKey: CMMQTVVASVUKLY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 397.53, ALogP 4.03, HBA 8, HBD 0, PSA 66.97, QED 0.72
Compound (SMILES): Cc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccc([N+](=O)[O-])c3)C2)c1
InChIKey: RFDANQAKJRJWHP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 5.25, HBA 5, HBD 1, PSA 88.09, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: ZWSUKRINKZQIKI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.23, ALogP 4.24, HBA 4, HBD 3, PSA 108.64, QED 0.56
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1cccnc1
InChIKey: GAUNFWFOWZDLPI-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 283.24, ALogP 1.79, HBA 5, HBD 0, PSA 93.41, QED 0.49
Compound (SMILES): CCN1C(=O)C(=CNc2ccc(N3CCOCC3)c(Br)c2)C(=O)N(CC)C1=S
InChIKey: ANJNNMRGRFANMV-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 467.39, ALogP 2.58, HBA 6, HBD 1, PSA 65.12, QED 0.41
Compound (SMILES): Cc1noc(C)c1Cn1nc(C(=O)O)c2ccccc2c1=O
InChIKey: BSEYOKRAYPUQKI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 299.29, ALogP 1.75, HBA 6, HBD 1, PSA 98.22, QED 0.79
Compound (SMILES): CC(C)(C)SCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: ZKIFMEXHHPRSBA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.47, ALogP 1.48, HBA 5, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1
InChIKey: OEDLAFZNROBKDF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.4, ALogP 4.28, HBA 5, HBD 0, PSA 59.27, QED 0.53
Compound (SMILES): CC(C)Nc1nnc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)s1
InChIKey: OGOGCOROTDLCTB-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 446.56, ALogP 1.82, HBA 11, HBD 2, PSA 124.9, QED 0.4
Compound (SMILES): CCCn1nnc(NC(=O)c2cc(Br)ccc2OC)n1
InChIKey: VIPBEVIADGAWIR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.18, ALogP 2.11, HBA 6, HBD 1, PSA 81.93, QED 0.9
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1cccnc1
InChIKey: SGDBMPMIZUPABW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.38, ALogP 2.58, HBA 6, HBD 0, PSA 85.16, QED 0.51
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)C1=O)NCc1cccs1
InChIKey: LZTUUSGRCYPJGE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.87, ALogP 2.96, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)CCC(=O)O)ccc12
InChIKey: HBIXHZONDRHFBR-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 275.26, ALogP 1.9, HBA 4, HBD 2, PSA 96.61, QED 0.83
Compound (SMILES): O=C(NC1=C(Nc2ccc(F)cc2)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1
InChIKey: FCYBOLGARAQDRF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.83, ALogP 4.61, HBA 4, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)OCc2ccccc2)n1
InChIKey: AHVUGUDRYDPWGA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.4, ALogP 2.97, HBA 6, HBD 1, PSA 72.31, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1nccn1C
InChIKey: KLPUKKUVWYVFNL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.38, ALogP 4.25, HBA 4, HBD 2, PSA 76.02, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1
InChIKey: WJQUBZHLPIVLQJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.44, ALogP 1.7, HBA 5, HBD 1, PSA 84.3, QED 0.89
Compound (SMILES): CC(Sc1cnccn1)C(=O)O
InChIKey: UNBFGTANPGWUAR-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 184.22, ALogP 1.04, HBA 4, HBD 1, PSA 63.08, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)c1
InChIKey: IAJYUWOBVHGKND-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 364.42, ALogP 2.11, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc2ncsc2c1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: BWMCNEPFLTUMDD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.58, ALogP 4.62, HBA 8, HBD 0, PSA 67.79, QED 0.41
Compound (SMILES): CC(C)CCOc1ccc(-c2c(=O)n(OCc3ccc([N+](=O)[O-])cc3)c3ccccc3[n+]2[O-])cc1
InChIKey: KUFCEKXZYNVGDG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.5, ALogP 4.26, HBA 7, HBD 0, PSA 110.54, QED 0.15
Compound (SMILES): COc1ccc(CN2CCN(C3CCC3)CC2CCO)c(C)c1C
InChIKey: XDPHBKOALKJHGT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 332.49, ALogP 2.73, HBA 4, HBD 1, PSA 35.94, QED 0.87