lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccs1)Nc1ccon1
InChIKey: YNDSYYONYZAFMS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.24, ALogP 1.92, HBA 4, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): COc1ccc(C2NC(=O)CCC2[N+](=O)[O-])c(OC)c1OC
InChIKey: CEPAIOWRPDKZQP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.31, ALogP 1.31, HBA 6, HBD 1, PSA 99.93, QED 0.65
Compound (SMILES): Cc1ccc(C)c(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccc(C)o2)c1
InChIKey: GWYCBCRCXHVDMR-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 7051.98 nM (pChEMBL 5.150000095367432)
Descriptors: MW 450.6, ALogP 5.64, HBA 4, HBD 1, PSA 62.55, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCC2)c(Cl)c1N1CCCCC1
InChIKey: OZGSOKDOBADRDJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.82, ALogP 4.23, HBA 4, HBD 0, PSA 49.62, QED 0.62
Compound (SMILES): CCCCCNC(=O)c1ccc2c(=O)n(CC3CCCO3)c(=O)[nH]c2c1
InChIKey: RENFDUMNIKCHGX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.43, ALogP 1.79, HBA 5, HBD 2, PSA 93.19, QED 0.74
Compound (SMILES): CN(C(=O)CSc1nc2ccccc2[nH]1)C1CCS(=O)(=O)C1
InChIKey: XDKGQVJEUVCKCY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 339.44, ALogP 1.3, HBA 5, HBD 1, PSA 83.13, QED 0.85
Compound (SMILES): CCCOC(=O)C(C)n1cnc2sc(C)c(C)c2c1=O
InChIKey: JTQSEZVERMWLDZ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 294.38, ALogP 2.59, HBA 6, HBD 0, PSA 61.19, QED 0.81
Compound (SMILES): CCO/C(O)=C(\C(C)=O)C(=Nc1ccccc1)Nc1ccccc1
InChIKey: IBEZTALSVDQKCO-HTXNQAPBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 324.38, ALogP 4.22, HBA 4, HBD 2, PSA 70.92, QED 0.36
Compound (SMILES): O=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1ccc2[nH]c(O)nc2c1
InChIKey: DHNAGKPHSADKBF-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 380.19, ALogP 3.37, HBA 5, HBD 3, PSA 104.31, QED 0.6
Compound (SMILES): Cc1ccc(CNc2ncnc3cc(Cl)ccc23)o1
InChIKey: RJNJMWOBJUFYHB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.72, ALogP 3.8, HBA 4, HBD 1, PSA 50.95, QED 0.79
Compound (SMILES): Cc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)c1
InChIKey: SRYGSUNSRPMAMF-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 401.5, ALogP 5.06, HBA 6, HBD 1, PSA 72.53, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)C1CC2CCC1C2
InChIKey: OYBGVILRANZFNU-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 215.3, ALogP 3.06, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(O)c(O)c1
InChIKey: APBXJKZUYAAVJS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 458.59, ALogP 4.59, HBA 10, HBD 2, PSA 101.13, QED 0.22
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: QQMRWTWDJUXSCK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495, ALogP 5.02, HBA 6, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): COc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccccc3F)s2)cc1
InChIKey: UGXLDQJBPRCKEA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.47, ALogP 3.56, HBA 5, HBD 2, PSA 80.32, QED 0.61
Compound (SMILES): CCC(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: GHVKGIMUPQSPQC-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 293.33, ALogP 3.75, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIKey: CVKWNJFUPVHKFY-MDZDMXLPSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 271.75, ALogP 4.46, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CCOC(=O)C1(C)NC(c2ccc(OC)cc2OC)C2C(=O)N(c3cccc(OC)c3)C(=O)C21
InChIKey: ORWYOZASCLGCCB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.51, ALogP 2.48, HBA 8, HBD 1, PSA 103.4, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2CCCO2)cc1NC(=O)c1ccccc1F
InChIKey: POWHYDKPQFLLHL-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 32980 nM (pChEMBL 4.480000019073486)
Descriptors: MW 408.45, ALogP 2.54, HBA 5, HBD 2, PSA 93.73, QED 0.73
Compound (SMILES): COc1cc(C(=O)Oc2ccc3ccc(O)cc3c2)cc(OC)c1OC
InChIKey: AVSTZOWEECWCFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.36, ALogP 3.79, HBA 6, HBD 1, PSA 74.22, QED 0.55
Compound (SMILES): CCN(c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1)C(C)C
InChIKey: GMESMVNRZFXGHK-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 343.43, ALogP 3.27, HBA 4, HBD 2, PSA 74.58, QED 0.77
Compound (SMILES): Cc1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1
InChIKey: SGSBRZJBEYGUSX-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 273.76, ALogP 4.33, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1ccc2c(O)nc(Nc3nc(C)cc(-c4ccccc4)n3)nc2c1
InChIKey: WCARDDDMQORATQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.39, ALogP 4.15, HBA 6, HBD 2, PSA 83.82, QED 0.58
Compound (SMILES): Cc1occc1C(=O)O/N=C(\N)c1ccccc1
InChIKey: WUEXOQYPVVZRRG-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 244.25, ALogP 2.07, HBA 4, HBD 1, PSA 77.82, QED 0.39
Compound (SMILES): CCCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1
InChIKey: VWULSJKSBGYGQM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.42, ALogP 3.06, HBA 4, HBD 1, PSA 76.38, QED 0.74
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(Cc2c[nH]nc2-c2ccccc2)CC1
InChIKey: MFTNWRFCFFYOAH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.44, ALogP 4.31, HBA 3, HBD 1, PSA 48.99, QED 0.69
Compound (SMILES): CC(C)[C@]1(c2ccc(Cl)cc2)ON(c2ccccc2C(F)(F)F)C1=O
InChIKey: ZMJAHLRWNZMKQY-QGZVFWFLSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.77, ALogP 5.19, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): Cc1cnc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cn1
InChIKey: CYYNEXDCHXMUSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.41, ALogP 3.02, HBA 6, HBD 1, PSA 85.59, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2C)c(C)c1
InChIKey: ZHHVXSLNTOMCLP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.48, ALogP 2.69, HBA 7, HBD 2, PSA 102.05, QED 0.59
Compound (SMILES): O=C(Nc1ccc(OC(=O)N2CCCC2)cc1)N1CCOCC1
InChIKey: JGEHLCWVDWVRQU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.36, ALogP 2.15, HBA 4, HBD 1, PSA 71.11, QED 0.91
Compound (SMILES): O=C1Nc2ccc(NS(=O)(=O)c3cccs3)c3cccc1c23
InChIKey: HJQOFEUTEQOYOK-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 330.39, ALogP 3.27, HBA 4, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): N#Cc1nc(-c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccco2)CC1
InChIKey: YJGLOPFJLOITFT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.35, ALogP 2.91, HBA 6, HBD 0, PSA 86.51, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)n2ncc3c(C)cccc32)c(C)c1
InChIKey: JGINUTDPJLFOIQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.34, ALogP 4.04, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccc(F)cc1
InChIKey: RZKYUVJGAUFHJN-PKNBQFBNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.31, ALogP 4.89, HBA 4, HBD 0, PSA 73.35, QED 0.29
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)NO
InChIKey: JHSXDAWGLCZYSM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 243.69, ALogP 2.31, HBA 3, HBD 2, PSA 58.56, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1)c1ccco1
InChIKey: VPRQNJYOYHAIJU-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 429.45, ALogP 2.74, HBA 7, HBD 1, PSA 110.97, QED 0.64
Compound (SMILES): Cc1oc2ccc(OC(=O)c3cccs3)cc2c1C(=O)OC(C)C
InChIKey: BZZMDFGKDWTUJH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.39, ALogP 4.59, HBA 6, HBD 0, PSA 65.74, QED 0.51
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1C(=O)O
InChIKey: ZFRNOTZQUGWMQN-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 257.25, ALogP 2.83, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): c1ccc2oc(-c3csc(N4CCOCC4)n3)cc2c1
InChIKey: WWQAAZCCXXBDEE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 286.36, ALogP 3.39, HBA 5, HBD 0, PSA 38.5, QED 0.72
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)c3ccco3)c2)c1)c1ccco1
InChIKey: GGCMZLAYLRWTEM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.45, ALogP 4.21, HBA 6, HBD 2, PSA 118.62, QED 0.47
Compound (SMILES): Cc1cccc(NC(S)=NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)c1
InChIKey: KYPOBPIJDVUUPQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.72, ALogP 4.41, HBA 3, HBD 3, PSA 66.63, QED 0.3
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: CHZNMGRGZXHCHG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.44, ALogP 3.99, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)c1ccc2ccccc2c1O
InChIKey: WTXWEZCDRDKRNU-UDWIEESQSA-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 305.34, ALogP 3.09, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): O=C(CSc1nc2c(sc3ccccc32)c(=O)n1-c1ccccc1)NCc1ccco1
InChIKey: WQGKUNHYUDPQFM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.54, ALogP 4.6, HBA 7, HBD 1, PSA 77.13, QED 0.3
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1C
InChIKey: ZZKZZFNIAUEXJX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.89, ALogP 2.09, HBA 7, HBD 1, PSA 117.69, QED 0.51
Compound (SMILES): COCCCNCCCOc1ccc(Cl)cc1C(C)(C)C
InChIKey: HPECOWXNRPSDOW-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 313.87, ALogP 4.03, HBA 3, HBD 1, PSA 30.49, QED 0.7
Compound (SMILES): O=C(Nn1c(Cc2ccccc2)nc2ccccc2c1=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: TXIVFPUFTJQESD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.51, ALogP 3.34, HBA 7, HBD 2, PSA 106.22, QED 0.41
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2ccncc2)cc1OCC
InChIKey: PXGPUONLSIWXFO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.41, ALogP 2.59, HBA 5, HBD 1, PSA 80.76, QED 0.79
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=S)NC(C)=O
InChIKey: CHGZWYQWCWDKRU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67615 nM (pChEMBL 4.170000076293945)
Descriptors: MW 269.28, ALogP 1.44, HBA 5, HBD 2, PSA 93.5, QED 0.49
Compound (SMILES): CCCCNC(=O)Nc1ccccn1
InChIKey: JNNCCTHMGBZKKX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 193.25, ALogP 2, HBA 2, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): O=C(c1csc2c1CCCC2)N1CCCCC1
InChIKey: XVYNBKCSKMXDGF-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 249.38, ALogP 3.25, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=c1/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2nc3cc(Br)cnc3n12
InChIKey: DQOOAEOXHMQCIQ-PXNMLYILSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 469.28, ALogP 3.78, HBA 8, HBD 0, PSA 103.54, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc(CNCc2ccccc2)cc1
InChIKey: QVRUSFAPMLXERV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.34, ALogP 3.15, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CCCC(=O)Nc1ccc(C=C(C(C)=O)C(C)=O)cc1
InChIKey: MGUKABDBPIJLFU-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 273.33, ALogP 2.99, HBA 3, HBD 1, PSA 63.24, QED 0.49
Compound (SMILES): CCCCCc1nc2ccccc2c(=O)n1N
InChIKey: ILADSIHUJQBNCC-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 231.3, ALogP 1.84, HBA 4, HBD 1, PSA 60.91, QED 0.64
Compound (SMILES): CCOC(=O)COc1c(C=O)cc(Br)cc1OC
InChIKey: CDFJGOAIKJRSEA-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 317.14, ALogP 2.21, HBA 5, HBD 0, PSA 61.83, QED 0.59
Compound (SMILES): COC(=O)/C=C/c1ccc(OC(=O)c2ccncc2)cc1
InChIKey: XPEWVPNXBAFQQF-QPJJXVBHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.28, ALogP 2.49, HBA 5, HBD 0, PSA 65.49, QED 0.49
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccccc1C#Cc1ccc(Br)cc1
InChIKey: CMZACEALZURUGE-QXMHVHEDSA-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 370.2, ALogP 3.43, HBA 2, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): Cc1cccc(Oc2coc3cc(O)ccc3c2=O)c1
InChIKey: WLBAIDJMWRKCNT-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 268.27, ALogP 3.6, HBA 4, HBD 1, PSA 59.67, QED 0.77
Compound (SMILES): COc1ccccc1C1=NN(C(=O)c2ccccc2)C(c2ccc(Br)cc2)C1
InChIKey: DLAKRFSCHHTMIG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 435.32, ALogP 5.45, HBA 3, HBD 0, PSA 41.9, QED 0.55
Compound (SMILES): Cc1ccc(CNC(=O)CCNC(=O)c2ccc(Br)o2)cc1
InChIKey: JGLUIOPJQXWIHT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.23, ALogP 2.79, HBA 3, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): COC(=O)c1cc2occc2n1Cc1nc(-c2ccccc2C)oc1C
InChIKey: BNYSXYMDMLHBLL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.37, ALogP 4.34, HBA 6, HBD 0, PSA 70.4, QED 0.51
Compound (SMILES): CCCCN1C(=O)/C(=C/c2c[nH]nc2-c2ccccc2)SC1=S
InChIKey: HILLWIYWTLOSRJ-UVTDQMKNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.48, ALogP 4.08, HBA 4, HBD 1, PSA 48.99, QED 0.66
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/NC3CCS(=O)(=O)C3)c3ccccc3C2=O)cc1C
InChIKey: LENXBGOLHLBIFI-UDWIEESQSA-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 410.5, ALogP 2.61, HBA 5, HBD 1, PSA 83.55, QED 0.62
Compound (SMILES): Cc1nn(C)c(C)c1CS(=O)(=O)c1ccccc1
InChIKey: OAEVVXAORQYRBH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.35, ALogP 2.01, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): O=C(Nc1ccc2nccnc2c1)c1cnccn1
InChIKey: WAKQPEMLGVEZGD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 251.25, ALogP 1.67, HBA 5, HBD 1, PSA 80.66, QED 0.75
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)no1
InChIKey: XATMZHKEFNYSTQ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 432.41, ALogP 2.71, HBA 8, HBD 2, PSA 153.67, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccco2)c(NC(=O)C2CCCO2)c1
InChIKey: MINLCHOTSHORBZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 314.34, ALogP 2.96, HBA 4, HBD 2, PSA 80.57, QED 0.91
Compound (SMILES): CCOc1ccc2nc(NCCNC(=O)Nc3ccccc3)c(C#N)cc2c1
InChIKey: TTZVVXSANDEULP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.43, ALogP 3.74, HBA 5, HBD 3, PSA 99.07, QED 0.55
Compound (SMILES): CCCCc1ccc(/C=C2\C(=O)c3ccccc3C(O)=C2C(=O)OCC)cc1
InChIKey: GOHHJUPPZZCHLS-HKWRFOASSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.45, ALogP 5.14, HBA 4, HBD 1, PSA 63.6, QED 0.56
Compound (SMILES): NC1=NC(=O)C(Cc2ccc(Br)cc2)S1
InChIKey: GDTQOJHAJBXMMK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 285.17, ALogP 1.95, HBA 3, HBD 1, PSA 55.45, QED 0.9
Compound (SMILES): CN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1
InChIKey: IYMAWQSGPSVNJW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.41, ALogP 3.24, HBA 5, HBD 1, PSA 59.22, QED 0.73
Compound (SMILES): COc1cc2c(cc1NC(=O)CN(C)Cc1nc(O)c3ccccc3n1)oc1ccccc12
InChIKey: KDGADPAAPREQLF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.48, ALogP 4.31, HBA 7, HBD 2, PSA 100.72, QED 0.4
Compound (SMILES): CCn1c(CNc2ccc(F)cc2)nnc1SCCN1CCCCC1
InChIKey: XVUFPWQPHVNMTC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.51, ALogP 3.63, HBA 6, HBD 1, PSA 45.98, QED 0.73
Compound (SMILES): Cc1ccc(CCNC(=O)CC2Oc3ccc(C)cc3NC2=O)cc1
InChIKey: AMIUUBTXFGXQRB-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 338.41, ALogP 2.75, HBA 3, HBD 2, PSA 67.43, QED 0.88
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccoc4)cc23)c(OC)c1
InChIKey: SAYDWYDBMRKGEW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.4, ALogP 4.52, HBA 6, HBD 1, PSA 69.41, QED 0.54
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2cccc(F)c2)N2CCN(c3ccccc3)CC2)c1=O
InChIKey: UGYXDZBHDWRJGO-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 451.54, ALogP 3.56, HBA 6, HBD 1, PSA 57.94, QED 0.6
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)Nc3ccc4c(c3)OCCO4)cc12
InChIKey: ZMGGRWUPMGKAOG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.37, ALogP 4.31, HBA 5, HBD 1, PSA 73.59, QED 0.58
Compound (SMILES): Cc1nn(C(=O)/C(C#N)=C/N(C)C)c(C)c1C
InChIKey: OOQVICCZXURETQ-YRNVUSSQSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 232.29, ALogP 1.42, HBA 5, HBD 0, PSA 61.92, QED 0.57
Compound (SMILES): CCn1c(NCc2ccc(OC)cc2)nc2ccccc21
InChIKey: ASRWESSLJNDBFK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.36, ALogP 3.68, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCC(Cn3c(=S)[nH]c4ccccc4c3=O)CC2)CC1
InChIKey: NGQCWZMNIAGKSH-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 458.58, ALogP 3.17, HBA 6, HBD 1, PSA 87.64, QED 0.71
Compound (SMILES): CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1
InChIKey: LYGZZZZSKMXLEI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 472.57, ALogP 1.91, HBA 7, HBD 1, PSA 104.86, QED 0.59
Compound (SMILES): O=C(CCc1ccccc1)Nc1sc2c(c1C(=O)O)CCCC2
InChIKey: KHACIRHRQWTWII-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.42, ALogP 3.9, HBA 3, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc21
InChIKey: VFQXKRJUHWOJGN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.92, ALogP 1.67, HBA 8, HBD 1, PSA 102.64, QED 0.57
Compound (SMILES): O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccccc2)CC1
InChIKey: IANLJNDSNUCKNG-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 427.5, ALogP 3.56, HBA 4, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): CCOCCCN=C(S)N1C2CCC1CC(NC(=O)NC1CCCCC1)C2
InChIKey: HMAMSDRUYWHYFN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.6, ALogP 3.33, HBA 3, HBD 3, PSA 65.96, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1Cl
InChIKey: VRDNIPICCRYDID-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 462.96, ALogP 5, HBA 6, HBD 2, PSA 97.64, QED 0.5
Compound (SMILES): CCC(C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CC1NC(=O)NC1=O
InChIKey: IVBVVOVYPYPZNZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 434.56, ALogP 2.29, HBA 5, HBD 3, PSA 107.61, QED 0.55
Compound (SMILES): COc1cc(OC)cc(C(=O)NCCC(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIKey: DTVXOHKZIWLYPH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 416.47, ALogP 2.2, HBA 6, HBD 2, PSA 95.12, QED 0.58
Compound (SMILES): CN(CCCN1CCOCC1)Cc1cn(C)nc1-c1ccccc1F
InChIKey: DJOASIDIFGROAX-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 346.45, ALogP 2.38, HBA 5, HBD 0, PSA 33.53, QED 0.77
Compound (SMILES): CCC(CO)Oc1cc(NCc2cccc(Cl)c2)c2ncn(C(C)C)c2c1
InChIKey: KULDSPIEOQDFJL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.91, ALogP 5.03, HBA 5, HBD 2, PSA 59.31, QED 0.57
Compound (SMILES): O=C(NC1CCCC1)C(c1ccncc1)N(C(=O)c1csnn1)C1CCCC1
InChIKey: VQUUHACPZXVARW-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 399.52, ALogP 3.12, HBA 6, HBD 1, PSA 88.08, QED 0.81