lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1
InChIKey: OBOAZRKVCPGFMA-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 362.37, ALogP 2.06, HBA 7, HBD 2, PSA 98.72, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: ZMIULHYUSUITAX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.49, ALogP 2.89, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2cccs2)cc1
InChIKey: OELJEUWQUMJJRB-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 373.46, ALogP 3.79, HBA 5, HBD 0, PSA 63.68, QED 0.68
Compound (SMILES): O=C(NCc1nc2cc(Br)c[nH]c-2n1)c1ccccc1
InChIKey: QHNFYTLXAVVBSP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 331.17, ALogP 2.6, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: HZUDDTCXAGPNJY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 445.97, ALogP 4.04, HBA 5, HBD 0, PSA 66.65, QED 0.59
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)cc1OCC
InChIKey: NFXJJAMCOQMULV-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 466.54, ALogP 2.49, HBA 9, HBD 0, PSA 94.84, QED 0.47
Compound (SMILES): O=C(CCCCl)NC1=NN(c2ccccc2)C(=O)C1
InChIKey: WDBDIEWSGWBKNA-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 279.73, ALogP 1.87, HBA 3, HBD 1, PSA 61.77, QED 0.86
Compound (SMILES): O=C1c2cccc3c(O)ccc(c23)C(=O)N1c1ccc(Cl)cc1
InChIKey: AJLGIQNNYJFJPV-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 323.74, ALogP 4, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)c1nc2ccccc2s1
InChIKey: FJTVSMDFNPODDK-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 322.35, ALogP 3.6, HBA 6, HBD 1, PSA 80.91, QED 0.62
Compound (SMILES): COc1ccc(C2CC3=NC(C)=C(C(=O)Nc4ccccc4C)C(c4coc5ccc(C)cc5c4=O)C3=C(O)C2)cc1OC
InChIKey: DCGGANDGZGLKCM-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 590.68, ALogP 7.27, HBA 7, HBD 2, PSA 110.36, QED 0.24
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIKey: LRANJHLVJHMZOX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.5, ALogP 2.78, HBA 5, HBD 0, PSA 80.06, QED 0.78
Compound (SMILES): N#CC1=C2SCC(O)(c3ccccc3)N2C(=O)CC1c1ccccc1
InChIKey: UNAZSKRCBSOLLX-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 348.43, ALogP 3.33, HBA 4, HBD 1, PSA 64.33, QED 0.9
Compound (SMILES): COc1cccc(C2CC(c3ccc(Cl)cc3)n3nc(N)nc3N2)c1
InChIKey: UIMJKHKTMDUXRX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.83, ALogP 3.67, HBA 6, HBD 2, PSA 77.99, QED 0.75
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: YWJWVAXMORVRMJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 413.5, ALogP 3.98, HBA 5, HBD 2, PSA 101.3, QED 0.54
Compound (SMILES): Cc1cc(C)c(Cn2c(=O)n(Cc3ccccc3)c(=O)c3c(C)c(C)sc32)c(C)c1
InChIKey: LRDVURNEMCHFRS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.56, ALogP 4.86, HBA 5, HBD 0, PSA 44, QED 0.47
Compound (SMILES): CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: YCOXMJNVDRMXJC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.46, ALogP 3.94, HBA 3, HBD 3, PSA 70.23, QED 0.69
Compound (SMILES): CN(C)CCOCCSc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: HVDHSKKMTRKWKE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 259.8, ALogP 3.01, HBA 3, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): O=C(NC(=S)Nc1ccc(Br)cn1)c1cccs1
InChIKey: ZYMDJTMLIHWJFO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 342.24, ALogP 3.03, HBA 4, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): CCCCSc1nnc(-c2ccccc2)c2ccccc12
InChIKey: JLRZQRMAYNOZCG-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 294.42, ALogP 5.19, HBA 3, HBD 0, PSA 25.78, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1cccs1
InChIKey: AENRSXKKRGFHAP-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 343.41, ALogP 3.02, HBA 4, HBD 3, PSA 79.46, QED 0.8
Compound (SMILES): Cc1cc(C)nc(NC2=NCCN2C(=O)NC2CCCCC2)n1
InChIKey: UPZPIKFFPCFPSR-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 316.41, ALogP 2.22, HBA 5, HBD 2, PSA 82.51, QED 0.88
Compound (SMILES): CC(NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C1CC2CCC1C2
InChIKey: DKAISZHYNUYTJS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.59, ALogP 3.09, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1
InChIKey: LVOROODZGSJCJA-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 323.44, ALogP 3.61, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CC1CCCN(c2csc3ccccc3c2=O)C1
InChIKey: UQIYLRHIZIGSTO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.37, ALogP 3.5, HBA 3, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): OC1C=CSc2nc3ccccc3n21
InChIKey: KPQGNYZDIOWNDF-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 204.25, ALogP 2.15, HBA 4, HBD 1, PSA 38.05, QED 0.71
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3ccc4cc(S(=O)(=O)N5CCCCC5)ccc4n3)CC2)cc1
InChIKey: SFNNXKLJORTTIM-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.62, ALogP 3.94, HBA 6, HBD 0, PSA 73.82, QED 0.52
Compound (SMILES): Cc1ccc(Oc2nn[nH]n2)cc1
InChIKey: MDZNENQZZRVEDI-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 = 126.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 176.18, ALogP 1.3, HBA 4, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)c(C)c1
InChIKey: RSRMAKDUZMSVLL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.5, ALogP 4.59, HBA 6, HBD 1, PSA 54.69, QED 0.54
Compound (SMILES): Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)c(C)c1
InChIKey: HJWAFIYCAKDFQO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.56, ALogP 3.57, HBA 5, HBD 2, PSA 91.4, QED 0.67
Compound (SMILES): CS(=O)(=O)O.O[C@H]([C@H](O)[C@@H](O)c1nc2ccccc2[nH]1)[C@@H](O)c1nc2ccccc2[nH]1
InChIKey: JCPRLKBUWUVXNW-NUSSTLEHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.37, ALogP 0.93, HBA 6, HBD 6, PSA 138.28, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIKey: HEFFCQILGLLHQC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 261.35, ALogP 2.82, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Cl.OCCN(CCO)CC(O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: HHMUSFOLRPCTES-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 3106 nM (pChEMBL 5.510000228881836)
Descriptors: MW 389.54, ALogP 2.18, HBA 5, HBD 3, PSA 73.16, QED 0.57
Compound (SMILES): CC(C)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1
InChIKey: COMNIPIKXAXTGB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.44, ALogP 2.21, HBA 6, HBD 1, PSA 89.02, QED 0.87
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1cccs1
InChIKey: VISYCDMXPVNZOZ-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 304.76, ALogP 2.93, HBA 6, HBD 1, PSA 73.8, QED 0.79
Compound (SMILES): CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13
InChIKey: YSEXMKHXIOCEJA-FVFQAYNVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 484.39, ALogP 3.91, HBA 6, HBD 0, PSA 56.59, QED 0.53
Compound (SMILES): CCOc1ccc2c(ccc(/C=C/c3cc(C)c4cccnc4c3O)[n+]2C)c1
InChIKey: VWLPEJSPURQONM-UHFFFAOYSA-O
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.46, ALogP 4.8, HBA 3, HBD 1, PSA 46.23, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(Sc3c([N+](=O)[O-])nc(C)n3Cc3ccccc3)nc2c1
InChIKey: MTVOJCCQWYUXSY-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 395.44, ALogP 4.18, HBA 7, HBD 1, PSA 98.87, QED 0.39
Compound (SMILES): CCOc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O
InChIKey: PHVKLJGUKGTQKT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 2.74, HBA 7, HBD 0, PSA 73.66, QED 0.45
Compound (SMILES): c1cncc(-c2ccc3ncnc(NCc4ccc5c(c4)OCO5)c3c2)c1
InChIKey: GKAKYTNTGYXYLB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.39, ALogP 4.03, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)c(OC)c1
InChIKey: NPERMYLRUPVHCI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 521.62, ALogP 1.48, HBA 8, HBD 1, PSA 114.48, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc3cccc(Cl)n23)c1
InChIKey: FJPGUYDMZJXVIZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 274.67, ALogP 2.96, HBA 5, HBD 0, PSA 73.33, QED 0.41
Compound (SMILES): COc1ccc(CCNc2nc(C)c(C(C)=O)s2)cc1OC
InChIKey: BVLBVSFMHWVPQJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.41, ALogP 3.33, HBA 6, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): Cc1ccc(CCNC(=O)CCSCc2ccccc2F)cc1
InChIKey: QRIKSSFGROCHHV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.46, ALogP 4.12, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2c(Cl)cccc2Cl)cn1
InChIKey: UGOAVFCPVAZKHK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.16, ALogP 4.34, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)N3CCCCC3)ccc21
InChIKey: YHGGIBQJBYMYPG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.53, ALogP 2.03, HBA 6, HBD 1, PSA 101.62, QED 0.63
Compound (SMILES): N#CCN1CCN(CCC(=O)Nc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: QUXRAJWJDXNANR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.48, ALogP 2.74, HBA 5, HBD 1, PSA 68.6, QED 0.72
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2c1c(O)n(Cc2ccc(F)cc2)c(=O)[nH]c1=O
InChIKey: WWYXQYASDFTHRC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.37, ALogP 1.71, HBA 8, HBD 2, PSA 119.85, QED 0.59
Compound (SMILES): Cc1ccc2nc(COc3ccccc3NC(=O)c3ccccc3F)cc(=O)n2c1
InChIKey: LWLPBNCXAIAYMX-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 403.41, ALogP 3.97, HBA 5, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): COCCNC(=O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: QFSQQVBPDSNEFX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.33, ALogP 0.43, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): Cc1nn2c(NCCCN3CCOCC3)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: VIEJJSTYWIRWOQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 391.52, ALogP 3.33, HBA 6, HBD 1, PSA 54.69, QED 0.65
Compound (SMILES): CCC(Sc1nc2ccccc2c2nc3ccccc3n12)C(=O)NCc1ccco1
InChIKey: PVHFINCEPYDJLT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 416.51, ALogP 4.82, HBA 6, HBD 1, PSA 72.43, QED 0.32
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCN(c2ccccc2)CC1
InChIKey: ZBPQQZBCCVJECE-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 455.54, ALogP 1.97, HBA 7, HBD 0, PSA 99.85, QED 0.59
Compound (SMILES): COc1cc(-c2noc(-c3ccc(N4CCCC4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC
InChIKey: BAGRSPVVDQAVNN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.43, ALogP 3.94, HBA 9, HBD 0, PSA 112.99, QED 0.41
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c(c2=O)SC(C)C3)cc1
InChIKey: FVBCRCPBMDTPIK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 446.58, ALogP 3.47, HBA 9, HBD 1, PSA 86.11, QED 0.46
Compound (SMILES): CC(=O)N1N=C2C3CCN(CC3)C2C1c1cccc2ccccc12
InChIKey: QUXVSCXJWBFGNN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 319.41, ALogP 3.19, HBA 3, HBD 0, PSA 35.91, QED 0.81
Compound (SMILES): Cc1cc(N2C(=O)C3CCCN3C2c2ccc(Cl)c(Cl)c2)no1
InChIKey: UOHXLVYVKFLPNS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.22, ALogP 3.8, HBA 4, HBD 0, PSA 49.58, QED 0.83
Compound (SMILES): CCC(=O)Nc1cc[n+](C2=Nc3ccccc3[N-]C2=C(C#N)C#N)cc1
InChIKey: DIFIAWGRLKJQQF-UHFFFAOYSA-O
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 342.36, ALogP 3.22, HBA 4, HBD 1, PSA 107.02, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(CSc2ncccn2)cc1
InChIKey: KQPVABWVPDJCLC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.43, ALogP 4.33, HBA 4, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): CSCC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: TWJVYGRLCQQQME-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.35, ALogP 1.16, HBA 4, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): COc1ccc(-n2c(Cc3cc(O)nc(O)n3)nnc2SCC(=O)N2CCC(C)CC2)cc1
InChIKey: HWDPIIKORRDSRW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.56, ALogP 2.42, HBA 10, HBD 2, PSA 126.49, QED 0.5
Compound (SMILES): CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMPRDSPPYMZQBT-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 42561.5 nM (pChEMBL 4.369999885559082)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(C)c2=O)cc1OC
InChIKey: KUIWSNZKCNUMIP-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 441.49, ALogP 4.38, HBA 6, HBD 1, PSA 82.45, QED 0.48
Compound (SMILES): CNC1=C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: VVMUANXXDBQGMO-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 299.76, ALogP 3.13, HBA 3, HBD 2, PSA 50.13, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: DFBGVEJEWVUAAP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.32, ALogP 4.12, HBA 5, HBD 1, PSA 94.61, QED 0.56
Compound (SMILES): CCOCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: FQMJTCFQVZMJHE-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 293.32, ALogP 1.28, HBA 5, HBD 0, PSA 75.92, QED 0.6
Compound (SMILES): c1ccc2c(c1)CC1(CCCC1)n1nnnc1-2
InChIKey: QNWUNSOOORTWDJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.28, ALogP 2.17, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCCCc1ccc(NC(=O)COCC)cc1
InChIKey: QSXDVGMEBSSGPR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 235.33, ALogP 3, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: SHEYZDJERUEJDI-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 342.78, ALogP 4.56, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CC2C(=O)N(Cc3ccccc3)C(C)c3nc4ccccc4n32)CC1
InChIKey: IEEGKBLTXXQKCE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 488.59, ALogP 3.87, HBA 6, HBD 0, PSA 84.74, QED 0.49
Compound (SMILES): CCn1c(SCC(=O)NCc2ccc(F)cc2)nc2c(c1=O)SC(C)C2
InChIKey: PKXBQEKVOZFHFJ-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 393.51, ALogP 2.85, HBA 6, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): COc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CCC(=O)Nc1nccs1
InChIKey: LSSGXSDPCIPAIU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.5, ALogP 2.81, HBA 7, HBD 2, PSA 113.77, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccn(C(=O)Nc3ccccc3)n2)c(C)c1
InChIKey: PQJCMDLWTYZJFV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.38, ALogP 3.83, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): Cc1cc(C)c(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIKey: JKMUMPFNDLQXDF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.28, ALogP 2.68, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): O=C1C2C=CC=CC2=NC(=S)N1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ITBAGYWFZWAHMB-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 489.59, ALogP 5.17, HBA 3, HBD 0, PSA 35.91, QED 0.54
Compound (SMILES): O=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccccc1F
InChIKey: SNPYIURFVSWEGR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.38, ALogP 3.72, HBA 4, HBD 0, PSA 63.68, QED 0.47
Compound (SMILES): CC1(C)CC(=O)c2c(nc3[nH]c(=O)[nH]c(=O)c3c2-c2ccccc2)C1
InChIKey: QCZIBVAOWTYDRC-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 335.36, ALogP 2.43, HBA 4, HBD 2, PSA 95.68, QED 0.71
Compound (SMILES): CC(=O)c1cccc(N(CC(=O)Nc2ccc(F)cc2)S(C)(=O)=O)c1
InChIKey: NWFQABLIFKBXCW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 364.4, ALogP 2.43, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)C[n+]1ccccc1.[Br-]
InChIKey: BOXRBPGCMZSLEH-UHFFFAOYSA-M
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 = 100000 nM (pChEMBL 4)
Descriptors: MW 178.25, ALogP 1.59, HBA 1, HBD 0, PSA 20.95, QED 0.63
Compound (SMILES): CC(C)c1nc(N2CCCC2)c(C#N)c2c1CCCC2
InChIKey: HYEYJAPSLHHBLG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 269.39, ALogP 3.56, HBA 3, HBD 0, PSA 39.92, QED 0.82
Compound (SMILES): CCOC(=O)c1c(N)n(CCN2CCCCC2)c2nc3ccccc3nc12
InChIKey: FCFLOFDGZFDZFZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 2.83, HBA 7, HBD 1, PSA 86.27, QED 0.7
Compound (SMILES): c1ccc(Nc2ncnc3ccc(-c4cccnc4)cc23)cc1
InChIKey: YWFSFRMYQRONTM-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 298.35, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C2CC2)csc1NC(=O)CSCc1c(C)noc1C
InChIKey: MHTRURIKBXQYST-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.52, ALogP 4.28, HBA 7, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): C[C@]12Cc3cn4c(nc3C=C1CCC1C2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#N)nc1ccccc14
InChIKey: CURMZJGVCAQSTD-RDAXWTIDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.58, ALogP 5.32, HBA 5, HBD 1, PSA 74.21, QED 0.48
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)CC1
InChIKey: LGNGSJDPOGFTHS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.54, ALogP 2.11, HBA 5, HBD 1, PSA 92.78, QED 0.66
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(-c4coc(C)n4)cc3)CC2)cc1
InChIKey: XEZUSYIRVVEUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.51, ALogP 3.36, HBA 6, HBD 0, PSA 83.72, QED 0.58
Compound (SMILES): O=c1oc2ccc3ccccc3c2c2c1SC(C(F)(F)F)C2
InChIKey: BJBGQJXMDPSVAL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.31, ALogP 4.53, HBA 3, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccc(C)cc4)C(C)C3)c3ccccc3n2)cc1
InChIKey: NGUQKPGLESYICA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.6, ALogP 5.96, HBA 4, HBD 0, PSA 45.67, QED 0.36
Compound (SMILES): O=C(O)CCSc1nc2ccccc2n1Cc1ccccc1
InChIKey: UDUOYLNQWQXCTM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.39, ALogP 3.65, HBA 4, HBD 1, PSA 55.12, QED 0.71