lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: RPAPLLZHFUUFDK-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 438.89, ALogP 2.02, HBA 6, HBD 1, PSA 94.17, QED 0.77
Compound (SMILES): O=C(CCn1cccc1)Nc1nccs1
InChIKey: IRJSFJSKSYLTCS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 221.29, ALogP 1.97, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): COc1ccc(C2CCCN2C(=O)Nc2ccccc2)cc1OC
InChIKey: PTGHEFVLYRIBGC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.4, ALogP 4.07, HBA 3, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): COc1ccc(NC(S)=NC(C)C(c2ccccc2)N2CCOCC2)cc1
InChIKey: YQQPQADAOSBLTQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.53, ALogP 3.85, HBA 4, HBD 2, PSA 46.09, QED 0.45
Compound (SMILES): CCOC(=O)Cn1nc(C)c(NC(=O)COc2cccc(Cl)c2)c1C
InChIKey: OKJCZTSOHHLZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.82, ALogP 2.73, HBA 6, HBD 1, PSA 82.45, QED 0.76
Compound (SMILES): Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)Cc2ccco2)c1
InChIKey: RITONSGRSUVQHJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.5, ALogP 3.05, HBA 5, HBD 2, PSA 104.54, QED 0.51
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1ccc(Cl)cc1
InChIKey: RBMYPENMMHBLPJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 283.76, ALogP 1.79, HBA 3, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): COCC(C)n1c(SCc2cc(=O)n3cc(C)ccc3n2)nc2ccccc2c1=O
InChIKey: FFEGRDNVVBMFLV-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 422.51, ALogP 3.21, HBA 8, HBD 0, PSA 78.49, QED 0.35
Compound (SMILES): Cc1ccc(F)cc1NC(=O)C1CC(=O)N(CCc2ccccc2)C1
InChIKey: WRYYAWZDUSUPKL-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 340.4, ALogP 3.16, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(NC(C)=O)cc1
InChIKey: XXVRMIWYLJOZCI-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 427.5, ALogP 3.53, HBA 6, HBD 2, PSA 89.13, QED 0.67
Compound (SMILES): O=C1C(c2ccccc2)=C(N2CC2)c2ccccc21
InChIKey: CGEPCQCFEDJZSP-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 247.3, ALogP 3.07, HBA 2, HBD 0, PSA 20.08, QED 0.76
Compound (SMILES): CNC(=O)c1cc2ccccc2o1
InChIKey: WTBNLIYCUGYIRG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 175.19, ALogP 1.79, HBA 2, HBD 1, PSA 42.24, QED 0.72
Compound (SMILES): COc1ccc(CN(Cc2cc3cccc(C)c3nc2O)C(=O)N(C)C)cc1
InChIKey: LQKMOHMFSKCWFP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3.94, HBA 4, HBD 1, PSA 65.9, QED 0.73
Compound (SMILES): O=C1CC(c2ccc3c(c2)OCO3)Sc2nc3ccccc3n21
InChIKey: AJFGMSMHTDAJIZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.36, ALogP 3.64, HBA 6, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)N2CCc3ccccc32)cc1
InChIKey: UVCJXNUTOIAVMW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.53, ALogP 2.27, HBA 6, HBD 1, PSA 102.01, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(SCC(=O)NCC3CCCO3)o2)cc1
InChIKey: ABQFVPXSRIYAGX-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.62, ALogP 4.18, HBA 7, HBD 1, PSA 98.5, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccnc2)cc1
InChIKey: CZICGLKCOBXJJF-BJMVGYQFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.38, ALogP 2.23, HBA 4, HBD 0, PSA 67.34, QED 0.63
Compound (SMILES): CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)CCc2ccncc2)CC1
InChIKey: IDUARCWXOZVBJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.93, ALogP 4.08, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): COc1cccc(-c2cc(O)c3cc(NC(=O)c4ccc(N(C)C)cc4)ccc3n2)c1
InChIKey: NGOHFZIFIFSACZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.48, ALogP 4.93, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): CC1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1
InChIKey: LYPDZWFWTRSAIS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.49, ALogP 4.51, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CC1(C)CC(=O)c2cnc(NC(=O)c3ccco3)nc2C1
InChIKey: DZRNHKRAEJBSND-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.3, ALogP 2.48, HBA 5, HBD 1, PSA 85.09, QED 0.92
Compound (SMILES): O=C(CSCc1ccc(F)cc1)Nc1ccccc1C(=O)N1CCOCC1
InChIKey: WKRPWMMMKCZCHC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 388.46, ALogP 3.17, HBA 4, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1ccc(F)cc1
InChIKey: IASZFBVEIXGSES-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.2, ALogP 3.47, HBA 4, HBD 1, PSA 70.5, QED 0.87
Compound (SMILES): CC1CCN(Cc2cc(=O)oc3cc(O)c(Cl)cc23)CC1
InChIKey: KFYUCUITONWCIV-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.78, ALogP 3.38, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): O=C1N(Cc2ccccc2)c2ccc(Cl)cc2C12OCCO2
InChIKey: BICAWSSFSOALAQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.76, ALogP 3.09, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): CCOC(=O)C1C(=O)NC(c2ccccc2)=NC1c1ccc(OC)cc1
InChIKey: ZWIOIWVFOWRXQL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.39, ALogP 2.49, HBA 5, HBD 1, PSA 76.99, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc3cnccn3c2Nc2ccccc2)o1
InChIKey: PHISDJNUJWDWRN-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.33, ALogP 4.04, HBA 5, HBD 1, PSA 55.36, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(N(C)C)n1
InChIKey: XFSKTPMWOSZHQZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.42, ALogP 2.91, HBA 4, HBD 0, PSA 50.27, QED 0.87
Compound (SMILES): CC(O)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIKey: RRMAVULMYTWJOU-WMCAAGNKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.48, ALogP 1.91, HBA 5, HBD 3, PSA 116.17, QED 0.69
Compound (SMILES): Cc1cc(C(=O)OCC(=O)NCc2cccs2)c2ccccc2n1
InChIKey: OUXOSXKNDIXZNL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 340.4, ALogP 3.08, HBA 5, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2ccccc2C)c1
InChIKey: ZBWKKMBNQISKAM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.33, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CC(=O)Nc2ccc(CN3CCCCC3)cc2)CC1.Cl
InChIKey: DNNOHLGDUZDBJF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.02, ALogP 4.4, HBA 4, HBD 1, PSA 38.82, QED 0.72
Compound (SMILES): CC1CCc2c(C(=O)Nc3ccccn3)csc2C1
InChIKey: CLCUHNYIWZKCJD-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 272.37, ALogP 3.52, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(NCC(=O)N1CCCC(C(F)(F)F)C1)c1ccc(Oc2ccccc2)cc1
InChIKey: FDBWOQSFDKYRDM-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 406.4, ALogP 4.01, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): Cc1ccc(-c2cccc(C(=O)NCc3ccccc3)n2)c2ccccc12
InChIKey: GHCLKYFPKLHDSX-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 352.44, ALogP 5.14, HBA 2, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): CN1CCN(C(=O)CN(CCc2ccccc2)S(C)(=O)=O)CC1
InChIKey: NGCIDXIAOVYRLD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.46, ALogP 0.26, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)ccc1OC(=O)/C=C/c1ccco1
InChIKey: XEPYTHOSCBAKGZ-FNORWQNLSA-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 373.43, ALogP 2.91, HBA 6, HBD 0, PSA 61.14, QED 0.35
Compound (SMILES): Cc1c(NC(=O)COC(=O)COc2ccc(Nc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: BIXPNSPVQQHQGB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.53, ALogP 3.79, HBA 8, HBD 2, PSA 103.59, QED 0.35
Compound (SMILES): CCOc1ccc(C(=O)CSc2nnc(C3CC3)n2C)cc1
InChIKey: RKORAZRGVCVFDL-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 317.41, ALogP 3.07, HBA 6, HBD 0, PSA 57.01, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(C#N)(c4ccccc4)CC3)C2=O)cc1
InChIKey: WPCKKULYOPALPD-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 431.49, ALogP 3.05, HBA 6, HBD 0, PSA 90.71, QED 0.53
Compound (SMILES): Cc1ccc(-c2csc3ncnc(N4CCN(Cc5ccccc5)CC4)c23)cc1
InChIKey: IZNHFIWFUVJJCV-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 400.55, ALogP 4.99, HBA 5, HBD 0, PSA 32.26, QED 0.48
Compound (SMILES): CC(=O)c1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccc(C)o2)c1
InChIKey: KKJDWBLRFIHLQB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.52, ALogP 5.22, HBA 5, HBD 1, PSA 92.76, QED 0.5
Compound (SMILES): CCOC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3
InChIKey: KWLOBDLCNSIITM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.34, ALogP 2.49, HBA 7, HBD 0, PSA 81.44, QED 0.63
Compound (SMILES): Cc1nc2ccc(NC(S)=NCc3ccccc3)cc2nc1C
InChIKey: HAJIXXNWZXPABP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.44, ALogP 4.14, HBA 3, HBD 2, PSA 50.17, QED 0.43
Compound (SMILES): CCn1c(=O)c2cc(C(=O)N(C)CC(OC)OC)sc2c2ccccc21
InChIKey: SCIRSUXPCDJHCY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.46, ALogP 2.93, HBA 6, HBD 0, PSA 60.77, QED 0.62
Compound (SMILES): O=C(CSc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1)NCc1ccccc1
InChIKey: DQCAAWDJDROXLW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 463.01, ALogP 5.11, HBA 5, HBD 1, PSA 59.81, QED 0.35
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1
InChIKey: TZDSKVHOFJXFFC-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 387.98, ALogP 4.44, HBA 6, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): CCN(CC)CP(=O)(c1ccccc1)c1ccccc1
InChIKey: ZZLNOYOQQDEVPH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.34, ALogP 3.3, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCCC(=O)Nc1cc(OC)c(NC(S)=NC)cc1OC
InChIKey: ZOKVTCMCFZPSDP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 325.43, ALogP 3.16, HBA 4, HBD 3, PSA 71.95, QED 0.41
Compound (SMILES): O=C(CC1Nc2ccccc2NC1=O)NCc1cccnc1
InChIKey: UUGIYKPYZVGBEE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 296.33, ALogP 1.52, HBA 4, HBD 3, PSA 83.12, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCc1ccccn1.O=C(O)C(=O)O
InChIKey: UEEFDTVRLDOKDO-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 404.49, ALogP 1.14, HBA 6, HBD 2, PSA 100.63, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)NC2=NCCS2)c1
InChIKey: KQVCWQAFODQDOK-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 341.46, ALogP 1.55, HBA 5, HBD 1, PSA 78.84, QED 0.88
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCc1ccccc1F
InChIKey: IWPOCNRXNKJCJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.53, ALogP 2.61, HBA 7, HBD 2, PSA 98.3, QED 0.44
Compound (SMILES): CCOc1ccc2nc(COC(=O)c3cccs3)c(C(=O)c3ccccc3)[n+]([O-])c2c1
InChIKey: GMZGEPSRCCKLFB-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 434.47, ALogP 3.92, HBA 7, HBD 0, PSA 92.43, QED 0.19
Compound (SMILES): O=C(NC1=NCCS1)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIKey: ILZMLVHPIOKYTO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.41, ALogP 3.87, HBA 4, HBD 1, PSA 54.35, QED 0.76
Compound (SMILES): O=C(Nc1cccc(F)c1)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIKey: RMESBCSZBRYILV-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 332.76, ALogP 3.47, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COc1cccc(C2C(C#N)=C(C)N=C3CC(C)(C)CC(O)=C32)c1
InChIKey: GJQMKDPXGKZVCC-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 322.41, ALogP 4.66, HBA 4, HBD 1, PSA 65.61, QED 0.86
Compound (SMILES): Cc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)s1
InChIKey: AIWLEVNDQYKFRQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.53, ALogP 4.92, HBA 5, HBD 1, PSA 71.44, QED 0.75
Compound (SMILES): O=C(NCS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: XHBAKLWXJLCMGA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.33, ALogP 1.85, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): CCCCC(CC)CNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIKey: UHVYKTNURGVIEN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 485.65, ALogP 3.79, HBA 4, HBD 3, PSA 104.37, QED 0.43
Compound (SMILES): Br.c1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1
InChIKey: OQAUBKZYINMUOD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 254.36, ALogP 3.94, HBA 3, HBD 0, PSA 17.3, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)c2coc3ccc(O)c(CN4CCN(C)CC4)c23)cc1
InChIKey: KUTCXVUIOVBICM-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 364.45, ALogP 3.43, HBA 5, HBD 1, PSA 56.92, QED 0.72
Compound (SMILES): CCc1cc(=O)oc2cc(C)c3c(C)coc3c12
InChIKey: IACNASFEBFIQKL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 242.27, ALogP 3.72, HBA 3, HBD 0, PSA 43.35, QED 0.61
Compound (SMILES): CN1/C(=C\C(=O)c2oc3ccccc3c2N)C(C)(C)c2ccccc21
InChIKey: GTGGBHFTZAOINR-PDGQHHTCSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 332.4, ALogP 4.51, HBA 4, HBD 1, PSA 59.47, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)C(F)(OC)C(F)(F)F)c(OC)c1
InChIKey: HBWUHALDFGFYNM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.23, ALogP 2.52, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): COCCCN=C(S)NNC(=O)Cn1nc(C)c(Br)c1C
InChIKey: UZESHUWKNHTNLO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.3, ALogP 1.21, HBA 5, HBD 3, PSA 80.54, QED 0.23
Compound (SMILES): COc1ccc(CC(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIKey: NBVJIVWPYQSSJG-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 435.57, ALogP 2.83, HBA 5, HBD 3, PSA 96.53, QED 0.6
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1OC
InChIKey: OHXMJBYYIGPZNR-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 353.37, ALogP 3.3, HBA 5, HBD 1, PSA 77.77, QED 0.71
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)cs1
InChIKey: VNSGZUFULREXOB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.49, ALogP 3.48, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)Oc1ccccc1
InChIKey: DJTJANVOFQNMII-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 271.27, ALogP 2.7, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): CC(C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1C(=O)c2ccccc2C1=O
InChIKey: BNDLAUCBYGYPMD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 499.55, ALogP 2.03, HBA 7, HBD 1, PSA 130.16, QED 0.46
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1cc2c(cc1CNCCc1ccc3c(c1)OCO3)OCO2
InChIKey: VWGHSKDHQYUIMX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.32, ALogP 2.38, HBA 7, HBD 1, PSA 92.09, QED 0.49
Compound (SMILES): COc1cccc(-n2c(SCC(=O)N3CCCCC3)nc3c4ccccc4nc-3c2O)c1
InChIKey: XJFIKGMNDCJYKL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.55, ALogP 4.34, HBA 7, HBD 1, PSA 80.48, QED 0.36
Compound (SMILES): C=CC#CC[N+]1(CC#Cc2ccccc2)CCOCC1.[Br-]
InChIKey: PRUYLMWBKURJLC-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.36, ALogP 2.07, HBA 1, HBD 0, PSA 9.23, QED 0.59
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)Nc2ccccc2C#N)ccc1Cl
InChIKey: IMGHLVJVDMVXSB-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 454.94, ALogP 5.07, HBA 4, HBD 2, PSA 102.3, QED 0.54
Compound (SMILES): Cc1nc(Nc2ccccc2F)c2oc3ccccc3c2n1
InChIKey: LPEJBDXMSLZHBM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.3, ALogP 4.57, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): O=C(Nc1cccc(F)c1)C1CCN(c2nnnn2-c2ccccc2)CC1
InChIKey: XDOOXIAGSMKRKO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.4, ALogP 2.66, HBA 6, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): c1ccc(CSc2cn3c(n2)CCC3)cc1
InChIKey: MVZRNZSNBHONEQ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 230.34, ALogP 3.12, HBA 3, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): COc1cccc(OC)c1C(=O)NCCOc1cc(C)cc(C)c1
InChIKey: SOOGENLRRWBBMO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.4, ALogP 3.13, HBA 4, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): O=C(NCC1CCCO1)Nc1ccc(Cl)cc1
InChIKey: HMQHVBWYODJWNW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.72, ALogP 2.64, HBA 2, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O)NCCC1=CCCCC1
InChIKey: PFBBWVFXNOMZCG-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 389.88, ALogP 3.13, HBA 4, HBD 2, PSA 83.96, QED 0.71
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: BIJZSHVKXMEUPR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.48, ALogP 3.55, HBA 6, HBD 0, PSA 96.61, QED 0.51
Compound (SMILES): COc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)CSc1nc[nH]n1
InChIKey: IXDVNDJIMSMSGT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.46, ALogP 3.22, HBA 5, HBD 1, PSA 71.11, QED 0.86
Compound (SMILES): COc1ccc(-c2nc(-c3ccncc3)no2)cc1OC
InChIKey: WTOJPVYQSDMENI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.29, ALogP 2.82, HBA 6, HBD 0, PSA 70.27, QED 0.73
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1-c1nnc(COc2ccc(Cl)cc2)o1
InChIKey: ZYNWMWLQWVVZHI-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 462.72, ALogP 5.85, HBA 6, HBD 0, PSA 70.15, QED 0.34
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(N3CCCC3)c(NS(=O)(=O)c3ccc(F)cc3)cc21
InChIKey: CCFPSVXDHAEBNB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 432.48, ALogP 1.78, HBA 7, HBD 1, PSA 93.41, QED 0.63
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1
InChIKey: QESBHVQVXZZFBA-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 15261 nM (pChEMBL 4.820000171661377)
Descriptors: MW 431.47, ALogP 2.14, HBA 7, HBD 2, PSA 120.19, QED 0.77
Compound (SMILES): O=C(c1ccc2ncsc2c1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: WCCBJFOUQYOCIL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.42, ALogP 2.96, HBA 5, HBD 1, PSA 56.67, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)N(CCN(C(=O)C(C)(C)C)c1ccccc1)c1ccccc1
InChIKey: OJBYVULAYZOJSQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.53, ALogP 5.15, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): Nn1c(SCC(=O)N2CCOCC2)nnc1-c1ccccc1Cl
InChIKey: MMUAAEWKSCDRMM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.84, ALogP 1.26, HBA 7, HBD 1, PSA 86.27, QED 0.66
Compound (SMILES): CN1C(=O)Cc2cc(S(=O)(=O)NCCc3ccccc3)ccc21
InChIKey: CVXXLJZDDFFRHM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.41, ALogP 1.73, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCSc1nnc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1
InChIKey: UVCPMERHEORWIS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.59, ALogP 1.86, HBA 9, HBD 1, PSA 110.72, QED 0.47
Compound (SMILES): COc1cccc(C(=O)NC2CCCN(C3Cc4ccccc4C3)C2)c1OC
InChIKey: HFCWHZTVULKFRQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 380.49, ALogP 3.07, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): O=C(NCc1ccccn1)C(=O)C1C(=O)Nc2ccccc21
InChIKey: UKEWAQLNEREEHI-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 295.3, ALogP 1, HBA 4, HBD 2, PSA 88.16, QED 0.65