lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OCCSc2nc[nH]n2)cc1
InChIKey: XUAANFPMJXSNQS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 251.31, ALogP 1.98, HBA 5, HBD 1, PSA 60.03, QED 0.63
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1c[nH]nc1-c1ccccc1
InChIKey: UOXSHILWWIJSKZ-PDGQHHTCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.38, ALogP 3.88, HBA 3, HBD 1, PSA 61.35, QED 0.74
Compound (SMILES): COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N=CNOCc1ccccc1
InChIKey: RGAJAJULLRGZPL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.39, ALogP 3.91, HBA 5, HBD 1, PSA 82.04, QED 0.27
Compound (SMILES): CCC12CN(C(=O)c3ccc([N+](=O)[O-])cc3)CC(CC)(CN(C(=O)c3ccc([N+](=O)[O-])cc3)C1)C2=O
InChIKey: ZDQNHJKNSYGHPA-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 494.5, ALogP 3.48, HBA 7, HBD 0, PSA 143.97, QED 0.44
Compound (SMILES): COCCNC(=O)Cn1nc(C)c2ccccc2c1=O
InChIKey: ABUUHQGPJQAGGY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 275.31, ALogP 0.47, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): C[C@@H]1C(=O)O[C@@H]2CC34[C@H]5C[C@@H](C(C)(C)C)C36[C@H](OC(=O)[C@@H]6O)OC4(C(=O)O5)[C@@]12O
InChIKey: FPUXKXIZEIDQKW-QOHNDBQUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.4, ALogP -0.34, HBA 9, HBD 2, PSA 128.59, QED 0.41
Compound (SMILES): Cc1oc2nc(SCCCC(=O)NCCCO)nc(N)c2c1C
InChIKey: ABUROUZAPKAPFT-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 338.43, ALogP 1.79, HBA 7, HBD 3, PSA 114.27, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)CC2)cc1
InChIKey: OHUQXBCXWVOKHX-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 471.54, ALogP 1.92, HBA 6, HBD 1, PSA 113.09, QED 0.67
Compound (SMILES): c1ccc(Nc2nnc(-c3cccnc3)s2)cc1
InChIKey: MEZDSYWXAWCEEH-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CC1CCCCN1C(=O)Cc1ccc(F)cc1
InChIKey: AMPWYUIBWBLDRH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 235.3, ALogP 2.77, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccncc1
InChIKey: NCFANXGRONSQTN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 329.4, ALogP 3.65, HBA 3, HBD 1, PSA 54.35, QED 0.55
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)N3CCN(c4ccccn4)CC3)sc21
InChIKey: IUJFKVXFMDAMES-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 437.96, ALogP 4.31, HBA 6, HBD 0, PSA 54.26, QED 0.48
Compound (SMILES): CSc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1
InChIKey: OKUMPNLXKDAYCB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.41, ALogP 3.8, HBA 4, HBD 1, PSA 62.7, QED 0.86
Compound (SMILES): COc1ccnc(NCc2cccnc2)c1C#N
InChIKey: YZTZNPDIKKDNPU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.27, ALogP 1.97, HBA 5, HBD 1, PSA 70.83, QED 0.88
Compound (SMILES): COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3ccc(C)c(C)c3)c2N)c1
InChIKey: NGXZPJVJVNXBND-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.46, ALogP 2.05, HBA 7, HBD 3, PSA 124.16, QED 0.55
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nccc(C)n3)sc2c1
InChIKey: ZESOTOIQAXUGJW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.44, ALogP 3.13, HBA 7, HBD 1, PSA 77, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NC2CCCCC2)c2ccccc2C)s1
InChIKey: QBYKKNCOUMLYFF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.52, ALogP 4.46, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): NNC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: LQAVGONZGDEMMY-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 337.73, ALogP 0.87, HBA 5, HBD 2, PSA 74.49, QED 0.49
Compound (SMILES): CCOc1ccccc1N(C)C(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIKey: IZBJFZUWQCBSKY-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 444.51, ALogP 2.69, HBA 7, HBD 0, PSA 105.84, QED 0.58
Compound (SMILES): CCOC(=O)c1nnn(CC(=O)NC(=O)Nc2ccccc2)c1C(=O)OCC
InChIKey: WMJOFUZIJGGSRY-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 389.37, ALogP 0.98, HBA 9, HBD 2, PSA 141.51, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1sccc1C
InChIKey: YMVAKWSISAHGDV-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 350.47, ALogP 3.27, HBA 6, HBD 0, PSA 58.97, QED 0.79
Compound (SMILES): CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1
InChIKey: GGSAANBFYTYUOT-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 420.34, ALogP 3.94, HBA 5, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): OCC1(Cc2ccccc2)CCN(CCCC2CCCC2)CC1
InChIKey: SRVANNIPQOGQHZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.5, ALogP 4.27, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: QGSOVVRGKLPWPE-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 281.31, ALogP 2.75, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(CN1C(=O)C2CCCCC2C1=O)Nc1nccs1
InChIKey: RSFJRWKAZXXREV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.35, ALogP 1.26, HBA 5, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@H]1c1ccccc1.Cl
InChIKey: ZOVBQEWSJYYKFM-FDOHDBATSA-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 323.44, ALogP 3.86, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc2cc(C3(C)NC(=O)N(CC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)ccc2c1
InChIKey: IMYIQYRLQNJGFD-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 513.55, ALogP 3.05, HBA 7, HBD 2, PSA 114.67, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)c(C)c1
InChIKey: OCNOLNMRHMUDHF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.27, HBA 5, HBD 1, PSA 76.38, QED 0.8
Compound (SMILES): CC(C)C(=O)Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: IDOLGHUKGNNYJC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.35, ALogP 3.26, HBA 4, HBD 2, PSA 76.66, QED 0.9
Compound (SMILES): Cc1[nH]c(C)c(S(=O)(=O)N2CCCCC2)c1C(=O)N1CCCC1
InChIKey: BGVJPMZCYIRQNV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.46, ALogP 2.04, HBA 3, HBD 1, PSA 73.48, QED 0.92
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C2=NN=C(NC(C)COC)SC2)c1C
InChIKey: JYTHMDGAMKTFDE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.46, ALogP 2.24, HBA 7, HBD 2, PSA 88.07, QED 0.77
Compound (SMILES): COCCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: IDJNXNQNQODMDK-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 363.87, ALogP 3.72, HBA 5, HBD 1, PSA 56.15, QED 0.68
Compound (SMILES): Cc1nc2cc(N3CCCCC3)c(NC(=O)c3ccncc3)cc2c(=O)n1Cc1ccc(Cl)cc1
InChIKey: MZYFBPVLKPPCHR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.99, ALogP 5.04, HBA 6, HBD 1, PSA 80.12, QED 0.43
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2sc3nc4cc(C)ccc4cc3c2N)n1
InChIKey: DGVJQCOKXOACNG-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 426.52, ALogP 4.15, HBA 8, HBD 2, PSA 107.2, QED 0.46
Compound (SMILES): COc1c(OC(C)=O)ccc(/C=C/c2ccc3cccc(OCc4ccccc4)c3n2)c1[N+](=O)[O-]
InChIKey: KVOBKDRHLQHZKR-NTCAYCPXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.48, ALogP 5.83, HBA 7, HBD 0, PSA 100.79, QED 0.14
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)cs1)Nc1ccccn1
InChIKey: ZPWYTGYTGKRUPY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.42, ALogP 4.08, HBA 5, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: CTDUASWMZFYBRO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.93, ALogP 2.98, HBA 4, HBD 2, PSA 86.71, QED 0.75
Compound (SMILES): O=C(O)COc1ccc(-c2nnn(CC(=O)O)n2)cc1
InChIKey: DTFGQTBOTCNXEC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.22, ALogP -0.11, HBA 7, HBD 2, PSA 127.43, QED 0.75
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: KMJQRLFWICNYKU-PTNGSMBKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.55, ALogP 4.07, HBA 6, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): Cc1cnc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cn1
InChIKey: ZABQHRACEZCCPL-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 396.47, ALogP 2.08, HBA 5, HBD 0, PSA 83.47, QED 0.68
Compound (SMILES): Oc1[nH]c(SCc2ccccc2Cl)nc2nncc1-2
InChIKey: AOQNLSATSCPIAI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 292.75, ALogP 2.96, HBA 5, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): COc1ccc(C(=N)NOC(=O)CSc2ccc(C)cc2)cc1
InChIKey: BBQONPVCKKJLCQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.41, ALogP 3.17, HBA 5, HBD 2, PSA 71.41, QED 0.38
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O
InChIKey: XYUWUCGGVFTFSZ-XNTDXEJSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.26, ALogP 3.38, HBA 5, HBD 2, PSA 108.57, QED 0.35
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: YRQVJJFVUKGBHQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.9, ALogP 4.04, HBA 8, HBD 1, PSA 108.36, QED 0.4
Compound (SMILES): Cc1ccnc(Nc2nc(-c3ccc(F)cc3)cs2)c1
InChIKey: UVKABEBNTQQBEW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.35, ALogP 4.4, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COC(=O)c1sc(-c2ccccc2)cc1NC(C)=O
InChIKey: LQHICANBNSHMOZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 275.33, ALogP 3.16, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCC1CCc2c(c3ccccc3[nH]c2=O)O1
InChIKey: AYHZSOKNJRWFHZ-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 229.28, ALogP 2.63, HBA 2, HBD 1, PSA 42.09, QED 0.82
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c1.Cl
InChIKey: QXIXDDOGCUMZEW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.49, ALogP 2.27, HBA 5, HBD 2, PSA 112.23, QED 0.74
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(/C=C/C(=O)c3ccccc3)cc1)C2=O
InChIKey: KLXAQNORHSCOFZ-MDWZMJQESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 397.39, ALogP 4.08, HBA 4, HBD 1, PSA 91.75, QED 0.4
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(S)n1
InChIKey: CPMAFFSFSCPOIQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.77, ALogP 4.05, HBA 5, HBD 1, PSA 51.81, QED 0.57
Compound (SMILES): Cc1cccn2cc(-c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)nc12
InChIKey: CIRGAQHCUJTAES-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 = 159.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.49, ALogP 3.11, HBA 5, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2F)s1)Nc1ccccc1F
InChIKey: IFIAWYFFUTUQLL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.36, ALogP 4.05, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N1CCOCC1
InChIKey: MIRGZTWRJBCPDP-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 334.47, ALogP 3.01, HBA 4, HBD 1, PSA 45.33, QED 0.69
Compound (SMILES): O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)N1CCCCCC1
InChIKey: ZBMMWBHOUOEOPK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 390.48, ALogP 3.42, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): COc1cccc(CN2CCN(Cc3cc(OC)c(OC)cc3[N+](=O)[O-])CC2)c1.O=C(O)C(=O)O
InChIKey: ASQCXHLJJNXRPZ-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 401.46, ALogP 2.94, HBA 7, HBD 0, PSA 77.31, QED 0.5
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4cnn(C)c4)C3)cc2)c1
InChIKey: URCXIXFRWQEYRK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 404.51, ALogP 3.95, HBA 5, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIKey: OXWOLNPDFDAIMR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 396.47, ALogP 0.22, HBA 6, HBD 1, PSA 109.85, QED 0.69
Compound (SMILES): Nn1c(SC/C=C/c2ccccc2)nnc1-c1cccnc1
InChIKey: JAEFXGLOCORMMM-VMPITWQZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.4, ALogP 2.86, HBA 6, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): CCCNC(=O)c1c(N)n(-c2cccc(OC)c2)c2nc3ccccc3nc12
InChIKey: DXMJTUNVVLBYBJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.43, ALogP 3.3, HBA 6, HBD 2, PSA 95.06, QED 0.56
Compound (SMILES): Cn1c(C(=O)NCCCN2CCOCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: LGEKEZRPMALRMH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.46, ALogP 1.48, HBA 6, HBD 1, PSA 68.5, QED 0.68
Compound (SMILES): CCN(CC)C(=O)CSc1nc(-c2ccccc2)ccc1C#N
InChIKey: KTJXCLXOHNSTBJ-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 325.44, ALogP 3.58, HBA 4, HBD 0, PSA 56.99, QED 0.76
Compound (SMILES): CCOC(=O)Cn1nnc(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: UWIMDXHFPJOOQR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.32, ALogP 0.93, HBA 9, HBD 0, PSA 97.59, QED 0.69
Compound (SMILES): CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCCCC1
InChIKey: JJWFFRWHTYYLAQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.45, ALogP 4.66, HBA 4, HBD 0, PSA 46.09, QED 0.56
Compound (SMILES): CC(NCc1cccnc1)c1ccccc1
InChIKey: QEPYRJGFVSHVHM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 212.3, ALogP 2.93, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)cc1
InChIKey: XLPKXDGYWXDEIS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 358.85, ALogP 4.13, HBA 3, HBD 1, PSA 59.06, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)cc1
InChIKey: VJNRCODAPXCHIH-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 357.36, ALogP 3.54, HBA 5, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): Cc1cc(C)nc(SCCCNCc2c(F)cccc2Cl)n1.Cl
InChIKey: BHLPRRNXJUCYAF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.87, ALogP 4.16, HBA 4, HBD 1, PSA 37.81, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(S)=NC1c1ccccc1
InChIKey: KPURGESNELLKCK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.39, ALogP 2.8, HBA 4, HBD 1, PSA 41.9, QED 0.69
Compound (SMILES): COc1ccc(C(CC(=O)Nc2ccc(Cl)cc2F)NC(=O)C(F)(F)F)cc1
InChIKey: QYMOKYHQLCWWKB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.77, ALogP 4.24, HBA 3, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): Cc1cccc(-c2nnc3n2N=C(c2ccccc2Br)CS3)c1
InChIKey: NVNFLFATIJOITP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.29, ALogP 4.37, HBA 5, HBD 0, PSA 43.07, QED 0.66
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: PPOUFWVZSOTONG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 439.54, ALogP 2.96, HBA 5, HBD 1, PSA 88.6, QED 0.64
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1cc(=O)n2ccsc2n1
InChIKey: AGRTYLQRTDTUCD-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 400.46, ALogP 1.99, HBA 8, HBD 1, PSA 85.17, QED 0.68
Compound (SMILES): COc1ccccc1CC(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: RYNYOBHRNWIXDR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.37, ALogP 1.16, HBA 6, HBD 2, PSA 127.64, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: GEMOCDSTDIAJGI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.52, ALogP 3.64, HBA 6, HBD 0, PSA 68.73, QED 0.65
Compound (SMILES): Cc1nc(-c2coc3c(CN(C)C)c(O)ccc3c2=O)cs1
InChIKey: MGIGERPBZUVAMJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.38, ALogP 2.99, HBA 6, HBD 1, PSA 66.57, QED 0.8
Compound (SMILES): CCCNS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1
InChIKey: SEYIXEMCTZJFOD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.39, ALogP 2.02, HBA 4, HBD 2, PSA 88.16, QED 0.85
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCOCc1cnc(O)nc1O
InChIKey: IFZJKKBYRIJOBB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 329.31, ALogP 1.09, HBA 7, HBD 2, PSA 112.85, QED 0.6
Compound (SMILES): CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1ccc2c(c1)OCO2
InChIKey: GHXRECHPGWATQJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.4, ALogP 3.34, HBA 7, HBD 2, PSA 108.11, QED 0.6
Compound (SMILES): OC1=C2C(=Nc3ccc4ncccc4c3C2c2ccc(O)c(O)c2)CCC1
InChIKey: IPAQIMMPLOKNGP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.4, ALogP 4.86, HBA 5, HBD 3, PSA 85.94, QED 0.54
Compound (SMILES): N=C(NOC(=O)COc1ccc(Cl)cc1)c1cccnc1
InChIKey: PVXHITPRISSVQK-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.72, ALogP 2.19, HBA 5, HBD 2, PSA 84.3, QED 0.51
Compound (SMILES): O=C(O)c1cn(-c2ccc(F)cc2)c2cc(Cl)c(F)cc2c1=O
InChIKey: FBAMWRYINJFGPJ-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 335.69, ALogP 3.62, HBA 3, HBD 1, PSA 59.3, QED 0.78
Compound (SMILES): CCC(=O)N1c2ccccc2N=C2CC(c3ccco3)CC(O)=C2C1c1ccco1
InChIKey: AQDGLCZMSHGLTI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 402.45, ALogP 5.83, HBA 5, HBD 1, PSA 79.18, QED 0.6
Compound (SMILES): O=C(Nc1c(Cl)ccc2nsnc12)c1ccc([N+](=O)[O-])o1
InChIKey: YNSLXOVREVUGBZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.71, ALogP 3.1, HBA 7, HBD 1, PSA 111.16, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)CSc1nncn1-c1ccccc1
InChIKey: YATXHOZBYGAVKA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.41, ALogP 3.01, HBA 6, HBD 1, PSA 69.04, QED 0.7
Compound (SMILES): CCN(CC(=O)NC(C)C)C(=O)[C@H](C)NC(=O)c1ccc(Br)cc1
InChIKey: VJYUQTKKLYECRW-LBPRGKRZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 398.3, ALogP 1.94, HBA 3, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1
InChIKey: MQYQNPWCMQISJU-DHZHZOJOSA-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 444.51, ALogP 1.58, HBA 6, HBD 1, PSA 102.01, QED 0.49
Compound (SMILES): Cc1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(F)cc2F)cc1
InChIKey: OKRJXIUTMOHKLC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.79, ALogP 5.97, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)n1N
InChIKey: VATGKISWSSGLHI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 355.42, ALogP 2.82, HBA 7, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCO)nc3c2c2c1COC(C)(C)C2
InChIKey: UCPBPAMCTOWQPS-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 470.98, ALogP 4.21, HBA 8, HBD 2, PSA 89.27, QED 0.46
Compound (SMILES): CCOC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIKey: VAEWXGXOYMXYFS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.34, ALogP 3.69, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C(Cn1ncc2c3ccccc3nc-2c1O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: QOCTUSTZBFDWJA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 405.43, ALogP 2.73, HBA 6, HBD 1, PSA 74.49, QED 0.57