lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccccc1-c1ncc(-c2ccccc2)o1
InChIKey: IZRRJUCIEXYYBW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.7, ALogP 4.66, HBA 2, HBD 0, PSA 26.03, QED 0.67
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccccc2C(=O)O)cc1C(=O)O
InChIKey: HVFUYBNYHCZLSY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Competitive inhibition of recombinant phosphatase activity of Cdc25B catalytic domain expressed in Escherichia coli BL21(DE3) using OMFP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 314.25, ALogP 2.01, HBA 4, HBD 3, PSA 128.97, QED 0.72
Compound (SMILES): O=C(CON1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: GANHWTJKFCGMQL-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.27, ALogP 2.1, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)C1(n2cncn2)Oc2ccccc2C1O
InChIKey: WJHUOYXIBZLMEM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.2, ALogP 3.25, HBA 6, HBD 1, PSA 77.24, QED 0.71
Compound (SMILES): O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2C2c3ccccc3C=NN21
InChIKey: ZNANFPLECXFFTR-UEEAVMEZSA-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 505.96, ALogP 5.25, HBA 5, HBD 0, PSA 70.05, QED 0.28
Compound (SMILES): Cc1cccc(NC2=NC(=S)N(c3ccc(C(=O)O)cc3)C23CCCCC3)c1
InChIKey: WEPHCBUVIYTZPW-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.51, ALogP 5.01, HBA 3, HBD 2, PSA 64.93, QED 0.72
Compound (SMILES): Cn1cc(C(C[N+](=O)[O-])c2ccccc2)c2ccccc21
InChIKey: RZQOLNRNTNCIGV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.33, ALogP 3.59, HBA 3, HBD 0, PSA 48.07, QED 0.54
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)Cn1nc(-c2cccs2)ccc1=O
InChIKey: FCOSKSZVVQBWHJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.84, ALogP 3.57, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)NC(C)c2ccccc2)cc1
InChIKey: RBSPXEPGTCKEKY-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 389.48, ALogP 2.19, HBA 4, HBD 3, PSA 104.37, QED 0.68
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: DHWVFHMWJDFWRS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.46, ALogP 1.51, HBA 5, HBD 2, PSA 104.39, QED 0.68
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1
InChIKey: VPBDWNHJPXRKRA-DVMWJLJYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.43, ALogP 5.62, HBA 1, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): CC(=O)c1cc(C#N)c(SCCC(C)C)nc1C
InChIKey: PEHZIMXGJRCCQT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.38, ALogP 3.6, HBA 4, HBD 0, PSA 53.75, QED 0.6
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2cn(C)cn2)c1
InChIKey: VLCOIUGHZMZEAW-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 281.34, ALogP 0.91, HBA 5, HBD 1, PSA 73.22, QED 0.88
Compound (SMILES): CCOCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)OC)cc1
InChIKey: FOBFUTWGABMBHN-RVDMUPIBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.36, ALogP 1.92, HBA 5, HBD 1, PSA 88.42, QED 0.34
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: XHDUSNGWGJDSIW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.51, ALogP 2.85, HBA 4, HBD 3, PSA 65.21, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(Sc2ncccc2C(=O)Nc2ccc(F)cc2)cn1
InChIKey: GZKSGGUOGSWEIA-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 382.42, ALogP 3.98, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(Br)o1
InChIKey: WZCBCFRIDOSOSM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.3, ALogP 3.77, HBA 4, HBD 2, PSA 88.41, QED 0.62
Compound (SMILES): O=C(Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIKey: KICIPTGTUKQJNN-STQMWFEESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 491.42, ALogP 4.99, HBA 4, HBD 1, PSA 63.57, QED 0.32
Compound (SMILES): COc1cccc(OCc2cc(C(=O)N3CCN(C)C(c4ccccc4)C3)no2)c1
InChIKey: XIDSGMJTLWWMLC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.47, ALogP 3.39, HBA 6, HBD 0, PSA 68.04, QED 0.62
Compound (SMILES): COc1ccc(-c2cn3nc(N4CCCC(C(=O)Nc5ccc(Cl)cc5C)C4)sc3n2)cc1
InChIKey: IBDIUHKCWRLRTG-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 482.01, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.42
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccc(F)c1
InChIKey: RYJBPOCJNPNZCL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.43, ALogP 3.55, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N3CCC(c4ccccc4)CC3)no2)c(Cl)c1
InChIKey: PPIBYPZLZCSEOU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.9, ALogP 4.94, HBA 5, HBD 0, PSA 64.8, QED 0.56
Compound (SMILES): CCOc1ccc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIKey: MEBXDOBRXVABEL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.43, ALogP 4.64, HBA 4, HBD 1, PSA 67.6, QED 0.73
Compound (SMILES): Cc1cccc(N2C(=O)C(Cl)=C(N3CCN(CCO)CC3)C2=O)c1
InChIKey: PMSNNCFGJKUJPX-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.82, ALogP 0.93, HBA 5, HBD 1, PSA 64.09, QED 0.82
Compound (SMILES): O=C(C[n+]1ccc(C(=O)NN=Cc2ccc(Cl)cc2Cl)cc1)c1ccccc1.[Br-]
InChIKey: QRVPSZDBRORXPH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.28, ALogP 3.93, HBA 3, HBD 1, PSA 62.41, QED 0.29
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc(C)c1C
InChIKey: VGFUCZMOAPIEJW-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 400.46, ALogP 3.45, HBA 6, HBD 1, PSA 92.78, QED 0.61
Compound (SMILES): COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: MTVSVMQSCBDJGH-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 424.46, ALogP 2.25, HBA 6, HBD 2, PSA 107.88, QED 0.61
Compound (SMILES): CNCCCCOc1ccc(C(C)(C)C)cc1Cl.O=C(O)C(=O)O
InChIKey: YRNGBDZEMMQNNX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.82, ALogP 4.02, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CCOC(=O)C1CCCN(CC(=O)NC2=Nc3ccccc3N=C(C)C2c2ccccc2)C1
InChIKey: LRMBMBPGFKLKDE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.55, ALogP 4, HBA 6, HBD 1, PSA 83.36, QED 0.7
Compound (SMILES): CC(C)C1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIKey: LDYURYAXCISGAL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.38, ALogP 3.09, HBA 6, HBD 1, PSA 113.68, QED 0.89
Compound (SMILES): Cc1cccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)c1
InChIKey: UJLMCFOZGMQZEK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.6, ALogP 3.5, HBA 4, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): CC(C)(C)c1ccccc1OCCOCCNCc1ccccc1.O=C(O)C(=O)O
InChIKey: OAYBGKCDRQNOFP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.47, ALogP 4.17, HBA 3, HBD 1, PSA 30.49, QED 0.7
Compound (SMILES): CCOc1ccccc1N=C(S)NC1CC2CCC1C2
InChIKey: AIWJTJUBCUJDJF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 290.43, ALogP 3.78, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): N#CC1=C(N)N(c2ccc(F)cc2)C2=C(C1c1ccc(O)cc1)S(=O)(=O)CC2
InChIKey: XEKBBHLTGFJQJJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.43, ALogP 2.86, HBA 6, HBD 2, PSA 107.42, QED 0.81
Compound (SMILES): CCOC(=O)c1nnc2c(-c3ccc(F)cc3)c(C)nn2c1N
InChIKey: VQDWIKARJKCJMN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.31, ALogP 2, HBA 7, HBD 1, PSA 95.4, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(C(=O)NN)n(Cc2ccc(F)cc2)n1
InChIKey: OMYGSOKHINHYPX-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 290.34, ALogP 1.97, HBA 4, HBD 2, PSA 72.94, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)CN2CCCCCCC2)no1.O=C(O)C(=O)O
InChIKey: JFMSEFKJOBASMY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 251.33, ALogP 2.19, HBA 4, HBD 1, PSA 58.37, QED 0.89
Compound (SMILES): CCN1C(=O)[C@@H]2[C@H]3C(=CC[C@@H]2C1=O)C1(OCCCO1)[C@H]1O[C@@H]1[C@H]3O
InChIKey: FEVFRDJKJYQGTD-AYOIDZNCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.36, ALogP -0.17, HBA 6, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): CCOc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1
InChIKey: WTMJZOIYKMQECG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.34, ALogP 2.7, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCN4CCOCC4)c3)CC2)cc1
InChIKey: NWFWICZZNFIXLC-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 532.62, ALogP 1.81, HBA 9, HBD 2, PSA 137.36, QED 0.37
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2F)s1)NC(=O)CN1CCCC1=O
InChIKey: ZXZCZYHZPHTTDT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.47, ALogP 1.78, HBA 8, HBD 2, PSA 104.29, QED 0.67
Compound (SMILES): CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: SMHFIHIAHTYWOP-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 485.56, ALogP 2.69, HBA 7, HBD 1, PSA 106.94, QED 0.53
Compound (SMILES): COCCN=C(S)N(CCc1c(C)[nH]c2ccccc12)Cc1ccco1
InChIKey: ZMSUZXKDJHOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.51, ALogP 4.05, HBA 3, HBD 2, PSA 53.76, QED 0.27
Compound (SMILES): CC(c1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O
InChIKey: GODFQPQEXGMYCD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.34, ALogP 2.78, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: KLYKBGKWTGHMNS-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 354.45, ALogP 2.02, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3)C(C)C2)cn1C
InChIKey: HOPAKFZBFPKPBE-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 391.49, ALogP 2.02, HBA 6, HBD 0, PSA 71.85, QED 0.75
Compound (SMILES): O=C1C=C(N2CCN(C(=O)c3ccccc3)CC2)C2(CCCCC2)O1
InChIKey: KMUVCWWFRNKRHV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.42, ALogP 2.59, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1F
InChIKey: SRMKGWAKRLZZPX-VMPITWQZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.48, ALogP 2.85, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): O=C(NCc1ccncc1)c1nnc(Cc2c(F)cccc2Cl)o1
InChIKey: NFXLVPJUOHQLKW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.75, ALogP 2.78, HBA 5, HBD 1, PSA 80.91, QED 0.77
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(S(C)(=O)=O)C2)C1
InChIKey: DQLIXQYVHSOHLD-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.47, ALogP 1.94, HBA 4, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): O=c1c2ccccc2nc(SCc2ccccc2)n1CC1CCCO1
InChIKey: RUVMBMKQQWWUBV-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 352.46, ALogP 3.87, HBA 5, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): CCN1C(=O)C(C(=O)Nc2ccc(OC)cc2)C2CC1(C)Oc1ccccc12
InChIKey: BQEZBUXYCIGWAY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.44, ALogP 3.39, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): CC(C)Oc1cccc(C(=O)C2CCCN(Cc3cnn(C(C)C)c3)C2)c1
InChIKey: SBSKQOIYKJFAJN-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2113.3 nM (pChEMBL 5.675000190734863)
Descriptors: MW 369.51, ALogP 4.35, HBA 5, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): CNc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c(C)s1
InChIKey: RJFSCDJUVHEUKS-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 385.51, ALogP 3.91, HBA 5, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): CC(C)c1ccc(CN(C)CC(O)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: DCGURDWQPPEVQT-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 283.42, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCCN(CC)CCN=C(S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: HDLNBEFFMKMYDP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.68, ALogP 4.11, HBA 5, HBD 2, PSA 47, QED 0.35
Compound (SMILES): CCN1CCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIKey: BUIAMLUVBCIZLR-BQYQJAHWSA-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 289.34, ALogP 1.77, HBA 4, HBD 0, PSA 66.69, QED 0.48
Compound (SMILES): CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIKey: CMQYCGITDUXUDV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.86, ALogP 2.25, HBA 7, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNc2ncccc2-n2cccc2)cc1
InChIKey: PUKTXMSCHKSWGW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.42, ALogP 3.93, HBA 4, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): COc1ccc2c(Cl)cc(NC(=S)Nc3ccccc3)nc2c1
InChIKey: HZVNREMABNFFPU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.84, ALogP 4.71, HBA 3, HBD 2, PSA 46.18, QED 0.67
Compound (SMILES): Oc1nc(CSc2ncccn2)nc2c1cnn2-c1ccccc1
InChIKey: GPWBGXQRDCOBSS-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 336.38, ALogP 2.6, HBA 8, HBD 1, PSA 89.61, QED 0.45
Compound (SMILES): O=C(CNc1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIKey: KETOHIGKDROJRA-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 306.32, ALogP 4.04, HBA 4, HBD 1, PSA 72.24, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(C)c(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)c2c1
InChIKey: BSMNGCVIJNQDAI-CLFJUMGRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.53, ALogP 3.18, HBA 6, HBD 2, PSA 118.81, QED 0.56
Compound (SMILES): c1ccc(CSc2nnc(Cc3ccccc3)o2)cc1
InChIKey: DXEXPZNXDFUMQO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.37, ALogP 3.95, HBA 4, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): CCCCOC(=O)CCn1c(=S)oc2ccccc21
InChIKey: LIOQOOMBIHJXGS-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 279.36, ALogP 3.7, HBA 5, HBD 0, PSA 44.37, QED 0.46
Compound (SMILES): COc1ccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)cc1
InChIKey: SCOIWXYHKHRONI-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 326.47, ALogP 4.19, HBA 2, HBD 1, PSA 24.5, QED 0.85
Compound (SMILES): CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(OC)cc3OC)[nH]c2=O)cc1
InChIKey: QEHXYAJDRYRRET-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 489.58, ALogP 2.91, HBA 8, HBD 2, PSA 127.45, QED 0.35
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc3c2CCC3)cc1
InChIKey: ZNVTWXYJKNWRSR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.32, ALogP 2.7, HBA 4, HBD 1, PSA 71.93, QED 0.91
Compound (SMILES): CSc1[nH]c(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccccc1
InChIKey: QWTZHQMVBGOUFS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.46, ALogP 3.94, HBA 4, HBD 1, PSA 62.82, QED 0.73
Compound (SMILES): O=C1c2cnc3nc(SCc4cccc(Cl)c4)nn3c2CC2c3ccccc3CCN12
InChIKey: GWXSABDYOSQHRQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.95, ALogP 4.37, HBA 6, HBD 0, PSA 63.39, QED 0.44
Compound (SMILES): N#CCCCCn1c(-c2cncs2)nc2ccccc21
InChIKey: SDMDKNIEDIZLFG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.37, ALogP 3.85, HBA 5, HBD 0, PSA 54.5, QED 0.67
Compound (SMILES): Cc1ccc(Cn2c(C(=O)NCc3ccccc3Cl)cc3sccc32)cc1
InChIKey: TVTKOCNHFBTHRP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.93, ALogP 5.64, HBA 3, HBD 1, PSA 34.03, QED 0.47
Compound (SMILES): CCCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OCC)C(=O)N1
InChIKey: QLROYWKBPIURNS-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 372.49, ALogP 3.66, HBA 5, HBD 1, PSA 79.19, QED 0.45
Compound (SMILES): Cc1nn(CC(=O)NCC2CCCO2)c(=O)c2ccccc12
InChIKey: KAMIVDXYBBUVQD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.35, ALogP 1, HBA 5, HBD 1, PSA 73.22, QED 0.91
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: OCAXFDULERPAJM-JKWVGCSGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)n1CCO
InChIKey: QDUBOZBRAPZKDO-ZHACJKMWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.4, ALogP 3.35, HBA 4, HBD 2, PSA 70.91, QED 0.6
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCc1ccc(OC)cc1
InChIKey: ZKTSGGLGUCHGCS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.47, ALogP 6.01, HBA 7, HBD 1, PSA 82.82, QED 0.29
Compound (SMILES): O=C(O)C(=O)/C(=C\c1cccc2ccccc12)c1ccc2ccccc2n1
InChIKey: GIQGCIWBMMAIEN-RGEXLXHISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.38, ALogP 4.58, HBA 3, HBD 1, PSA 67.26, QED 0.43
Compound (SMILES): Cc1ccc2[nH]c(=O)c3cc(C(=O)NCc4cccc(Cl)c4)sc3c2c1
InChIKey: CAIKIRLJTNPPQV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.87, ALogP 4.63, HBA 3, HBD 2, PSA 61.96, QED 0.54
Compound (SMILES): Cc1ccc(C2CC(=O)c3cnc(N4CC(C)CC(C)C4)nc3C2)cc1
InChIKey: MFQYKKPLFPHEMD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.48, ALogP 4.18, HBA 4, HBD 0, PSA 46.09, QED 0.82
Compound (SMILES): c1ccc2c(c1)CCN(c1nc3ccccc3n3cnnc13)C2
InChIKey: SCEARCRDIGYGFJ-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 301.35, ALogP 2.84, HBA 5, HBD 0, PSA 46.32, QED 0.54
Compound (SMILES): CCC(CO)Nc1ncnc2c1cnn2-c1ccc(C)cc1
InChIKey: NWWRNNVEPFJPGZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.36, ALogP 2.31, HBA 6, HBD 2, PSA 75.86, QED 0.76
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1
InChIKey: XQFVUZKZROZNNP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.4, ALogP 4.3, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): Clc1ccccc1OCCCn1ccnc1
InChIKey: HBFFXNZQJDYXHV-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 236.7, ALogP 3.01, HBA 3, HBD 0, PSA 27.05, QED 0.75
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCOCC1)c1cccc(F)c1
InChIKey: WJRUZZJXGQLTQV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.35, ALogP 0.45, HBA 4, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): COCCNC(=O)c1cc2sc3ccccc3c2s1
InChIKey: GZBOGSVHLNBYHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.4, ALogP 3.49, HBA 4, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnnn2-c2cccnc2)c1
InChIKey: QXJUXMLOPIAZSQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 326.39, ALogP 2.1, HBA 7, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: JZEPBOPBLWOJRB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.71, ALogP 5.52, HBA 3, HBD 1, PSA 62.55, QED 0.55
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: GAMGAUOEAAYTOE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.42, ALogP 3.97, HBA 6, HBD 1, PSA 86.11, QED 0.51
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc(F)c(F)c2)cn1
InChIKey: VHDWOGYOEMMUHA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 249.22, ALogP 2.32, HBA 3, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(Br)o2)n(-c2ccccc2)c2nc3ccccc3nc12
InChIKey: NGFYSVJWYNOJNU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.28, ALogP 5.05, HBA 6, HBD 1, PSA 96.74, QED 0.41