lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)N(C)C(=O)C2(Cc3cc(N)ccc3N3CCN(c4ccccc4F)CC32)C1=O
InChIKey: HDCQCUNQDDNREQ-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 437.48, ALogP 1.7, HBA 6, HBD 1, PSA 90.19, QED 0.54
Compound (SMILES): Cc1cccc(OCCOC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIKey: AMWLVIRTAHIZAS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 409.53, ALogP 3.08, HBA 6, HBD 0, PSA 72.91, QED 0.52
Compound (SMILES): CCCCCc1c(C)nc(Nc2ccc(F)cc2)nc1O
InChIKey: YSXWSWNIZLJPJW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.35, ALogP 4.11, HBA 4, HBD 2, PSA 58.04, QED 0.79
Compound (SMILES): O=C(C1CCC(=O)N1Cc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ABTCRZZPFNEMKM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.9, ALogP 3.32, HBA 3, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CCC1=NN(C(=O)C(=O)Nc2ccc(OC)cc2)C(O)(C(F)(F)F)C1
InChIKey: WPNBEFVLUHAOOQ-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 359.3, ALogP 1.88, HBA 5, HBD 2, PSA 91.23, QED 0.81
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1coc2ccc(O)cc2c1=O
InChIKey: MCHJMVLDJAIFBY-OVCLIPMQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.32, ALogP 2.17, HBA 6, HBD 2, PSA 116.92, QED 0.52
Compound (SMILES): COc1ccc(N2C(=O)CSC23C(=O)N2CCCc4cccc3c42)cc1
InChIKey: IBRATCIPRCYTTO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.44, ALogP 2.92, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): O=C(NCc1cn2ccccc2n1)c1ccc2c(c1)OCO2
InChIKey: MRYVXCURWMQARN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.3, ALogP 1.99, HBA 5, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(F)cc2)o1
InChIKey: JEGCMXNMUONHFV-WOJGMQOQSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 12392 nM (pChEMBL 4.909999847412109)
Descriptors: MW 456.43, ALogP 2.48, HBA 8, HBD 1, PSA 115.15, QED 0.31
Compound (SMILES): CCn1nc(C)c(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1C
InChIKey: PGLXAQKNYUPMPT-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 434.56, ALogP 5.18, HBA 4, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): CCc1c(C)c2ccc(O)c(CN(C)C)c2oc1=O
InChIKey: YZOBANKTZOTPAC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 261.32, ALogP 2.43, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2ccc(Cl)nc2)n1
InChIKey: USQILVRCRJDPPT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.78, ALogP 2.55, HBA 6, HBD 1, PSA 81.18, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(-n2nnc(SCC(=O)c3ccccc3)n2)c1
InChIKey: OGHWSGXOYACDFA-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 353.41, ALogP 2.6, HBA 7, HBD 1, PSA 89.77, QED 0.54
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1
InChIKey: TXNNPVIOMIDAJM-CPNJWEJPSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.56, ALogP 4.22, HBA 7, HBD 1, PSA 84.66, QED 0.41
Compound (SMILES): Cc1ccc(NCC(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: GVMHPCPIXHITNH-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 353.34, ALogP 3.81, HBA 6, HBD 3, PSA 132.98, QED 0.36
Compound (SMILES): CC1CC(C)CN(C(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)C1
InChIKey: OKVHEWLZUHCTRI-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 359.5, ALogP 3.34, HBA 4, HBD 1, PSA 58.1, QED 0.85
Compound (SMILES): N#Cc1nc(-c2ccc(Cl)cc2)oc1NCC1CCCO1
InChIKey: CTAHOIKHXVKLQS-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 303.75, ALogP 3.46, HBA 5, HBD 1, PSA 71.08, QED 0.94
Compound (SMILES): COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccnc2)cc1
InChIKey: MSTXKSDAVPMRBD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.58, ALogP 5.32, HBA 3, HBD 2, PSA 53.18, QED 0.39
Compound (SMILES): O=C(c1cccc(N2CCCC2=O)c1)N1CCC2(CC1)OCCO2
InChIKey: SFRAQNPMJPDYFF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.38, ALogP 1.79, HBA 4, HBD 0, PSA 59.08, QED 0.83
Compound (SMILES): CCCS(=O)(=O)NCCc1cc2cc(C)c(C)cc2nc1O
InChIKey: URNKSNMFPHBSFA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 322.43, ALogP 2.43, HBA 4, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): Cc1nc2ccccc2nc1SCC(=O)c1ccccc1
InChIKey: WALPUBAYWYVFIY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.38, ALogP 3.91, HBA 4, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): COCCNC(=O)c1c(N)n(CCC(C)C)c2nc3ccccc3nc12
InChIKey: SXUNJBHDIOMXFY-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 2.59, HBA 6, HBD 2, PSA 95.06, QED 0.64
Compound (SMILES): CC(C)[C@@H]1C=C(C(=O)O)O[C@H](OCCCCO)C1
InChIKey: SJZPWAAOKOUDQY-PWSUYJOCSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 258.31, ALogP 1.76, HBA 4, HBD 2, PSA 75.99, QED 0.68
Compound (SMILES): CCC(C)n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O
InChIKey: PRYNNHGMQXPNFD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 441.5, ALogP 5.18, HBA 6, HBD 1, PSA 63.99, QED 0.42
Compound (SMILES): CSc1ccccc1NC(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: QZQIGRXNYIFQEJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.38, ALogP 3.71, HBA 3, HBD 2, PSA 61.96, QED 0.44
Compound (SMILES): CNc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIKey: CTQQPQMWUCGEFC-ZZXKWVIFSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.34, ALogP 3.3, HBA 6, HBD 1, PSA 90.7, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: FCAPJGBLWPCFPX-QQTWVUFVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.46, ALogP 2.9, HBA 5, HBD 0, PSA 83.76, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccc(O)c3)n2)cc1OC
InChIKey: BBJIYBAFMOOZOS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.39, ALogP 2.27, HBA 7, HBD 2, PSA 102.68, QED 0.68
Compound (SMILES): Cc1ccc(-c2csc3ncn(-n4c(C)ccc4C)c(=O)c23)o1
InChIKey: WVNYUQKBJKNNEJ-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 325.39, ALogP 3.76, HBA 6, HBD 0, PSA 52.96, QED 0.56
Compound (SMILES): COC(=O)c1ccc2nc(NC(=O)C3CC3)sc2c1
InChIKey: GWJCSHVMKKGILS-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.32, ALogP 2.43, HBA 5, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccncc3)n2n1)NCC1CCCO1
InChIKey: XKLDACKZFQQIQB-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.44, ALogP 1.57, HBA 8, HBD 1, PSA 94.3, QED 0.66
Compound (SMILES): COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIKey: QEIDJICYAZGAOT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 464.39, ALogP 3.42, HBA 5, HBD 2, PSA 62.83, QED 0.66
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F
InChIKey: XWBZNRYIHZLLEP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.54, ALogP 3.31, HBA 6, HBD 1, PSA 92.26, QED 0.63
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1
InChIKey: QRNHTKUTCDHEHP-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 400.91, ALogP 4.18, HBA 4, HBD 0, PSA 59.5, QED 0.72
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIKey: KDOSZSSQWZQYFB-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 392.54, ALogP 4.24, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): Cn1c(CN2CCOCC2)c(C#N)c2ccccc21
InChIKey: DXCUIWONFGQEOF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.32, ALogP 1.88, HBA 4, HBD 0, PSA 41.19, QED 0.82
Compound (SMILES): Cc1cc(C(=O)CSc2cccc[n+]2[O-])c(C)n1-c1ccc(OC(F)F)cc1
InChIKey: OXTAFVIKBGUASS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.44, ALogP 4.3, HBA 5, HBD 0, PSA 58.17, QED 0.25
Compound (SMILES): O=c1c2ccccc2cnn1Cc1nnc(S)n1-c1ccc(F)c(Cl)c1
InChIKey: FSQJVHRINDEYTQ-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 387.83, ALogP 3.11, HBA 7, HBD 1, PSA 65.6, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccsc2)cc1
InChIKey: GWXXYYHTFGPPMB-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 259.37, ALogP 4.3, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc3c(s2)CCCC3)cc1
InChIKey: BLGVKIROZNOLKU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.43, ALogP 2.83, HBA 5, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): Cc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)o1
InChIKey: PCFQQULQUOYGJO-DHZHZOJOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 253.26, ALogP 2.53, HBA 4, HBD 1, PSA 78.92, QED 0.67
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)NC(C)CC)nc3nnc(C)c-3c2N)cc1
InChIKey: DTFBMMNEICUESP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.54, ALogP 3.06, HBA 8, HBD 2, PSA 107.95, QED 0.43
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])o3)n2)cc1
InChIKey: MWZVPIWQQSIGNW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3421 nM (pChEMBL 5.46999979019165)
Descriptors: MW 329.34, ALogP 3.87, HBA 6, HBD 1, PSA 98.27, QED 0.58
Compound (SMILES): N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: FZKKABQPUWKRBW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.43, ALogP 4, HBA 5, HBD 2, PSA 108.29, QED 0.57
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)C2c2ccco2)cc1
InChIKey: UBJLSMBQHXGAQQ-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 410.45, ALogP 4.14, HBA 7, HBD 1, PSA 92.87, QED 0.64
Compound (SMILES): Cn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1C1COc2ccccc2O1
InChIKey: QGNQNNLGWIDQNM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.35, ALogP 3.39, HBA 9, HBD 0, PSA 83.54, QED 0.41
Compound (SMILES): CCCCNC(=O)Nc1nnc(-c2ccccc2)o1
InChIKey: STSKIVZIMOJYQK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.3, ALogP 2.66, HBA 4, HBD 2, PSA 80.05, QED 0.81
Compound (SMILES): O=C(NNC(=S)NC1CCCCC1)c1cccs1
InChIKey: UGMCLDASMRDHHT-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 Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 283.42, ALogP 2.19, HBA 3, HBD 3, PSA 53.16, QED 0.58
Compound (SMILES): Cc1ccc(Oc2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C)cc1
InChIKey: HCEWBAHRHHUCSV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.41, ALogP 2.72, HBA 7, HBD 0, PSA 71.05, QED 0.53
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(NCC1CCCO1)n2Cc1ccccc1
InChIKey: HQLAVNBTTDGILO-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 445.52, ALogP 2.58, HBA 8, HBD 1, PSA 83.08, QED 0.47
Compound (SMILES): COC(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)c2ccccc12
InChIKey: XGDZNHCEHUOXEK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.77, ALogP 3.75, HBA 6, HBD 0, PSA 64.43, QED 0.61
Compound (SMILES): CC1CN(C(=O)c2cc3c(s2)CCC3)CC(C)O1
InChIKey: SUFGTUAWPCNKSN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.38, ALogP 2.49, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1csc(NC(=O)c2cc3c(s2)-c2ccccc2OC3)n1
InChIKey: WGXOCTJVYJTUPU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.42, ALogP 4.32, HBA 5, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): Cc1nn(CCc2nnc(S)n2-c2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]
InChIKey: DJFWNHNQLKTOPU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.85, ALogP 3.17, HBA 8, HBD 1, PSA 91.67, QED 0.42
Compound (SMILES): N=C(NOC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccccn1
InChIKey: BUXSOIFZABDXAW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.61, ALogP 3.49, HBA 5, HBD 2, PSA 84.3, QED 0.37
Compound (SMILES): Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3cccc(Cl)c3)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: FBTGWBNHZGWBKD-NBVRZTHBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 458.91, ALogP 4.94, HBA 6, HBD 1, PSA 92.96, QED 0.34
Compound (SMILES): CCOc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: XGZPKNFTHMAAGJ-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 423.54, ALogP 2.93, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnnn1C1CCCC1
InChIKey: BBHRKTOJWCBHDY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.46, ALogP 2.86, HBA 6, HBD 0, PSA 63.91, QED 0.8
Compound (SMILES): COc1ccccc1OC(=O)CCN1c2ccccc2Sc2ccccc21
InChIKey: UODBMHFUVSSMLA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.47, ALogP 5.29, HBA 5, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): Br.Cc1ccc(Cn2c(=N)n(CC(=O)c3ccccc3)c3ccccc32)cc1
InChIKey: SIBAPDBLQQMXER-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.44, ALogP 4.16, HBA 4, HBD 1, PSA 50.78, QED 0.54
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCCc2ccccc21
InChIKey: QQXOPZRYBYAQHO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.81, ALogP 5.04, HBA 3, HBD 0, PSA 46.34, QED 0.63
Compound (SMILES): COC(=O)C1CCN(C(=O)c2cc(O)nc3ccccc23)CC1
InChIKey: CUQXDMCTMXMIAS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.34, ALogP 1.97, HBA 5, HBD 1, PSA 79.73, QED 0.86
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIKey: WQMMGFPUYAOLSN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 305.33, ALogP 1.83, HBA 5, HBD 0, PSA 65.07, QED 0.8
Compound (SMILES): FC(F)(F)c1nc2cc3nc4ccccc4nc3cc2[nH]1
InChIKey: VEVCWYBOXUICFH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.23, ALogP 3.68, HBA 3, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): Cc1nnc(-c2cccc(Br)c2)c2cn(-c3cccc(Br)c3)nc12
InChIKey: AECFCCDRHPPLMX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.13, ALogP 5.32, HBA 4, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)OC2CCCCC2)ccc1[N+](=O)[O-]
InChIKey: HNURFFREOVDMQX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.31, ALogP 3.78, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): O=C(Nc1cc2c(cc1Br)OCCO2)c1cccs1
InChIKey: IPXNUUZMZKXWFB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.2, ALogP 3.53, HBA 4, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): O=C(Nc1nccc(-c2cccs2)n1)c1ccccc1Cl
InChIKey: DXDDOTFZWBKORZ-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.79, ALogP 4.11, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CN(C)CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1.O=C(O)C(=O)O
InChIKey: ATMYYGLNTVIVQW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.65, ALogP 3.83, HBA 9, HBD 1, PSA 99.73, QED 0.46
Compound (SMILES): CC(=O)N(C(C)=O)c1ncnc2c1c(-c1ccc(Cl)cc1)nn2C(C)(C)C
InChIKey: JRMNCHPFMIBHKT-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 385.86, ALogP 3.8, HBA 6, HBD 0, PSA 80.98, QED 0.67
Compound (SMILES): Cn1cc(/C=C(\C#N)C(=O)Nc2ccccc2O)c2ccccc21
InChIKey: JERRNTIRXOVXGL-JLHYYAGUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 5566 nM (pChEMBL 5.25)
Descriptors: MW 317.35, ALogP 3.43, HBA 4, HBD 2, PSA 78.05, QED 0.44
Compound (SMILES): COc1ccc(C(=O)N2N=C(c3cccc(OC)c3)CC2(O)C(F)(F)F)cc1
InChIKey: UEGDTRICNJKPCW-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 394.35, ALogP 3.2, HBA 5, HBD 1, PSA 71.36, QED 0.86
Compound (SMILES): O=C(c1ccc(N2CCCC2=O)cc1)N1CCCCCC1
InChIKey: QSRLSFVKIVMJAJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 286.38, ALogP 2.83, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CCc1nc2sc(C(C)=O)c(N)c2c2c1CCCC2
InChIKey: XCVLNDZQGFMOFX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.39, ALogP 3.52, HBA 4, HBD 1, PSA 55.98, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)C2Cc3c(ccc4ccccc34)O2)cc1
InChIKey: NULZJQIIBCPXEW-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 74820 nM (pChEMBL 4.130000114440918)
Descriptors: MW 398.44, ALogP 2.16, HBA 5, HBD 2, PSA 93.73, QED 0.64
Compound (SMILES): S=C(NCCc1cccc(Cl)c1)NC1CCCCC1
InChIKey: ZFVVBEMDLDEPIF-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 296.87, ALogP 3.68, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): O=C1c2ccccc2C(O)N1c1ccc(Cl)cc1
InChIKey: KZWVXAZDZXPEBM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.69, ALogP 2.99, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): Oc1nc2ccccc2nc1NCCN1CCOCC1
InChIKey: OPYOFUAMCWKVOW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 274.32, ALogP 1.08, HBA 6, HBD 2, PSA 70.51, QED 0.87
Compound (SMILES): Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)s1
InChIKey: GCIREYQDFHGYPQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.49, ALogP 2.85, HBA 6, HBD 1, PSA 92.26, QED 0.73
Compound (SMILES): CN(C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: GBYLGUKGHHCSMR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.43, ALogP 3.9, HBA 4, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C(Nc1cc(N2CCOCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIKey: KPYMUIGOLOGEBW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.34, ALogP 2.12, HBA 7, HBD 2, PSA 97.84, QED 0.8
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OCc1c(C)noc1C
InChIKey: OXJBDKLCDAGQTI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 437.5, ALogP 3.97, HBA 7, HBD 1, PSA 86.06, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: UOPUHWXWLLBPFB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.27, ALogP 2.98, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): Cc1cc(=O)n2ccccc2c1C#N
InChIKey: SCJCLTCLYYYMGS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 184.2, ALogP 1.48, HBA 3, HBD 0, PSA 45.27, QED 0.62
Compound (SMILES): COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1OC
InChIKey: JJTWDBITQPVOMW-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 463.51, ALogP 2.8, HBA 8, HBD 3, PSA 132.06, QED 0.54
Compound (SMILES): Oc1ccccc1-c1nc(NCc2ccco2)c2ccccc2n1
InChIKey: JJFFMARTXFNMIY-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 317.35, ALogP 4.21, HBA 5, HBD 2, PSA 71.18, QED 0.59
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccc(F)cc4)CC3)n2)c1
InChIKey: MVQLJWIEEMVSRH-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 412.49, ALogP 4.31, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2cnccn2)cc1
InChIKey: GPZSWRSLVKGCCV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.36, ALogP 0.43, HBA 6, HBD 3, PSA 105.24, QED 0.55
Compound (SMILES): COc1ccc2cc3c(N)c(C(=O)N4CCCC4)sc3nc2c1
InChIKey: SFSHJGNPSPVNDM-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 327.41, ALogP 3.28, HBA 5, HBD 1, PSA 68.45, QED 0.78
Compound (SMILES): Cc1ccc(N=C(S)N(C)Cc2cn(C)c3ccccc23)cc1
InChIKey: ZTWXGQRMVGRICE-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  78770 nM (pChEMBL 4.104000091552734)
Descriptors: MW 323.47, ALogP 4.54, HBA 2, HBD 1, PSA 20.53, QED 0.43
Compound (SMILES): O=C(O)c1cc(NCc2cccs2)ccc1N1CCOCC1
InChIKey: ZBMHFRJYKNUWID-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium accumulation after 1 hr by fluorescence assay
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 318.4, ALogP 2.9, HBA 5, HBD 2, PSA 61.8, QED 0.89