lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1[nH]c(COC(=O)CCOc2ccccc2OC)c(C(=O)OCC)c1C
InChIKey: MJMJZWPFBVYPGA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.46, ALogP 3.2, HBA 8, HBD 1, PSA 113.15, QED 0.42
Compound (SMILES): Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1ccc(O)cc1
InChIKey: NCPVUYUPILLWDP-MOSHPQCFSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92469 nM (pChEMBL 4.033999919891357)
Descriptors: MW 373.41, ALogP 3.26, HBA 4, HBD 2, PSA 74.57, QED 0.55
Compound (SMILES): Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1C1CCCCC1
InChIKey: FATJHSCHOFPPQA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.48, ALogP 4.01, HBA 7, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)N3CCc4ccccc4C3)o2)cc1
InChIKey: ONQZRHQJXLXCGI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.48, ALogP 3.35, HBA 6, HBD 0, PSA 68.46, QED 0.6
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2ccc(F)cc2F)no1
InChIKey: ZJAXFAMENQNAPP-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 330.29, ALogP 3.88, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(F)cc1
InChIKey: UHKVTDAMDJCTIL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 residues) expressed in baculovirus infected insect Sf21 cells after 25 mins using KKKSPGEYVNIEFG peptide substrate by scintillation counting analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 308.32, ALogP 2.42, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CN(C)c1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1
InChIKey: YCPQPVTUKBLFGX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.53, ALogP 2.11, HBA 6, HBD 0, PSA 76.15, QED 0.72
Compound (SMILES): CC(=O)NCc1ccc2[nH]c(C)cc2c1
InChIKey: KDSPEYYWAFYITB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 202.26, ALogP 2.11, HBA 1, HBD 2, PSA 44.89, QED 0.77
Compound (SMILES): O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1ccccc1
InChIKey: AFIUKPIKKLBRLF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.52, ALogP 3.86, HBA 6, HBD 1, PSA 75.19, QED 0.51
Compound (SMILES): O=C(c1cc2sccc2n1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: ZNLGNSHCFAJSTE-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  2680 nM (pChEMBL 5.572000026702881)
Descriptors: MW 458.61, ALogP 5.32, HBA 6, HBD 0, PSA 41.37, QED 0.37
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(-c3nnco3)cc2)c1
InChIKey: JWJJBNLDNFXLNE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 4.75, HBA 4, HBD 0, PSA 48.15, QED 0.68
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)c(OC)c1
InChIKey: DCQQDGBPVNFMKM-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 443.46, ALogP 3.7, HBA 8, HBD 2, PSA 117.43, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(CO)(O4)C3C2=O)cc1
InChIKey: ATOKFNWTTQFROS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.31, ALogP 0.42, HBA 6, HBD 1, PSA 93.14, QED 0.37
Compound (SMILES): Cc1cc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(C)o1
InChIKey: UJALZUWGULLIEZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.39, ALogP 5.08, HBA 4, HBD 0, PSA 51.81, QED 0.53
Compound (SMILES): COCCN1CCn2c(nc3cc(NC(=O)c4ccc(OC)cc4)ccc32)C1
InChIKey: XBVRGODRZFHYLL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.45, ALogP 2.76, HBA 6, HBD 1, PSA 68.62, QED 0.71
Compound (SMILES): Clc1ccc(Cl)c2sc(N3CCCC3)nc12
InChIKey: VKVXVSZEJHGECF-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.19, ALogP 4.2, HBA 3, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): COCCn1c(C)c(C)c2c(NCCc3ccccc3)ncnc21
InChIKey: JMDYYCXLFUZLNQ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 32251 nM (pChEMBL 4.489999771118164)
Descriptors: MW 324.43, ALogP 3.35, HBA 5, HBD 1, PSA 51.97, QED 0.72
Compound (SMILES): COc1ccc(C(C)NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIKey: SDIVMSVENIHGNL-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.79, ALogP 3.51, HBA 5, HBD 1, PSA 90.7, QED 0.6
Compound (SMILES): O=c1[nH][nH]c(=S)n1C1CCCCC1
InChIKey: XLRPFBACBJJYFG-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 199.28, ALogP 1.74, HBA 3, HBD 2, PSA 53.58, QED 0.68
Compound (SMILES): Oc1ccc(N2CCN(c3ncnc4sc5c(c34)CCC5)CC2)cc1
InChIKey: HALDNGRQEBBUSK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.46, ALogP 3.21, HBA 6, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): Cc1ccc(-n2c(Cl)c(Cl)nc(Cl)c2=O)cc1
InChIKey: XSWVBZHBJKXQMC-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.55, ALogP 3.5, HBA 3, HBD 0, PSA 34.89, QED 0.81
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1C
InChIKey: BGXBSWUCCSBLAW-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 462.58, ALogP 6.4, HBA 5, HBD 2, PSA 75.95, QED 0.18
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: FVRPGDIBMHBTHA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 288.33, ALogP 3.54, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(N)=O
InChIKey: SIAMCDIHXZUXRD-XNTDXEJSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.31, ALogP 2.66, HBA 3, HBD 1, PSA 76.11, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccs2)nc1
InChIKey: XWDYOLNZVCVZSH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 26370 nM (pChEMBL 4.579999923706055)
Descriptors: MW 233.3, ALogP 3.1, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): CCCCc1ccc(NC(=O)C2CCCO2)cc1
InChIKey: HKKFJNCYNZHEHZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.34, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COCCCNC1=NN=C(c2cc(C)n(Cc3ccccc3Cl)c2C)CS1
InChIKey: ZARBXUOTLHEELY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.97, ALogP 4.24, HBA 6, HBD 1, PSA 50.91, QED 0.7
Compound (SMILES): O=C(O)c1ccc(N=Nc2c(O)ccc3ncccc23)cc1
InChIKey: IWJNBSLDGVYCQZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.28, ALogP 4.05, HBA 5, HBD 2, PSA 95.14, QED 0.71
Compound (SMILES): CCCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1
InChIKey: POSXQJOKESEPML-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.48, ALogP 5.14, HBA 6, HBD 1, PSA 93.12, QED 0.37
Compound (SMILES): CCn1c(SCc2nc(O)c3c(C)c(C(=O)O)sc3n2)nc2ccccc21
InChIKey: YRNQZHJQWKITFV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.49, ALogP 4.07, HBA 8, HBD 2, PSA 101.13, QED 0.49
Compound (SMILES): CC(=O)N(CCC(c1ccccc1)c1ccco1)Cc1cccs1
InChIKey: QQOFIKYXBNAFHI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.46, ALogP 4.91, HBA 3, HBD 0, PSA 33.45, QED 0.61
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)Nc2ccccc2)cc1
InChIKey: MCIAGORSNUAPLG-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 300.39, ALogP 3.43, HBA 2, HBD 4, PSA 65.52, QED 0.3
Compound (SMILES): COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1OC
InChIKey: VSXWMIVGZGWKES-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 493.64, ALogP 3.97, HBA 10, HBD 0, PSA 81.43, QED 0.4
Compound (SMILES): CCN(CC)C(=O)Oc1cc(=O)n2c3c(cccc13)CCC2
InChIKey: XSIAVDJMZCQZQX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 300.36, ALogP 2.79, HBA 4, HBD 0, PSA 51.54, QED 0.88
Compound (SMILES): O=c1cc(C(Cl)(Cl)Cl)oc2c1ccc1ccccc12
InChIKey: PKSNUQRKJIEUSQ-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 313.57, ALogP 4.77, HBA 2, HBD 0, PSA 30.21, QED 0.44
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccco1
InChIKey: MHHOAURJPHCKAV-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.4, ALogP 3.01, HBA 4, HBD 2, PSA 57.51, QED 0.85
Compound (SMILES): COC(=O)c1sc(NC(=O)c2ccoc2C)nc1C
InChIKey: XYDGALZNXVYBJO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.31, ALogP 2.39, HBA 6, HBD 1, PSA 81.43, QED 0.87
Compound (SMILES): COc1cc(Cn2c(=O)oc3ccc(C)cc32)ccc1OC(C)C
InChIKey: IPRVWMILZGTUJG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.38, ALogP 3.75, HBA 5, HBD 0, PSA 53.6, QED 0.72
Compound (SMILES): FC(F)(F)c1ccc2c(c1)ncn2C1CCN(Cc2nnnn2C2CCCCC2)CC1
InChIKey: NFMBFMNHHNDARJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.48, ALogP 4.38, HBA 7, HBD 0, PSA 64.66, QED 0.61
Compound (SMILES): COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCCc2ccccc21
InChIKey: QWYKLGMNDCUFBC-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.44, ALogP 3.65, HBA 4, HBD 2, PSA 74.43, QED 0.68
Compound (SMILES): Cc1nc2ccc(NC(=O)N3CCCCC3)cc2nc1C
InChIKey: UTLRYDKJVXGENU-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 5476 nM (pChEMBL 5.260000228881836)
Descriptors: MW 284.36, ALogP 3.26, HBA 3, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CN1CCc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: AVGWYMLCNKIXFE-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 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 268.32, ALogP 2.72, HBA 3, HBD 2, PSA 57.26, QED 0.88
Compound (SMILES): Cc1ccc(-c2nnc(N3CCC(C)CC3)c3ccccc23)cc1C
InChIKey: UNXWHEKNJQKQJW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.46, ALogP 5.15, HBA 3, HBD 0, PSA 29.02, QED 0.65
Compound (SMILES): Sc1nnc(-c2cccs2)n1Cc1ccccc1
InChIKey: KRFZPLJZACBNAG-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 4089 nM (pChEMBL 5.389999866485596)
Descriptors: MW 273.39, ALogP 3.34, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nnc3ccccn23)c1C
InChIKey: ZFNZRIFVOJIMIS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 2.77, HBA 7, HBD 0, PSA 61.42, QED 0.49
Compound (SMILES): CC(Oc1ccc2ccccc2c1)C(=O)NNC(=S)NC(=O)c1ccco1
InChIKey: QKKQANBQYRPLBU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.43, ALogP 2.54, HBA 5, HBD 3, PSA 92.6, QED 0.47
Compound (SMILES): C=CCNc1nc(N2CCCC2)nc2ccccc12
InChIKey: ZHBZKSPOQFXRSY-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  1188 nM (pChEMBL 5.925000190734863)
Descriptors: MW 254.34, ALogP 2.83, HBA 4, HBD 1, PSA 41.05, QED 0.85
Compound (SMILES): CCn1c(COc2cccc(C)c2)nnc1SCC(=O)CC(=O)Nc1ccccc1OC
InChIKey: MYGCQHVXOOZUPT-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 454.55, ALogP 3.88, HBA 8, HBD 1, PSA 95.34, QED 0.35
Compound (SMILES): Clc1ccsc1-c1ccc2ccccc2n1
InChIKey: ZSWGONVZIZGWJN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 245.73, ALogP 4.62, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): CCOCC(=O)Nc1c(C(=O)Nc2ccccc2OC)oc2ccccc12
InChIKey: ZBGVEEHSLWGUJP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.39, ALogP 3.67, HBA 5, HBD 2, PSA 89.8, QED 0.66
Compound (SMILES): CC(C)CC1C(C#N)=C(N)Oc2[nH]nc(-c3ccccc3)c21
InChIKey: HJKVKJIUEPNLHI-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 23130 nM (pChEMBL 4.639999866485596)
Descriptors: MW 294.36, ALogP 3.29, HBA 4, HBD 2, PSA 87.72, QED 0.91
Compound (SMILES): CCSc1nc(-c2ccc(OC)cc2)n(-c2nc3ccccc3s2)n1
InChIKey: XLFXGYUPNVZYAB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.49, ALogP 4.66, HBA 7, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: GOXHMBXBZFZABL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.49, ALogP 2.92, HBA 7, HBD 2, PSA 112.19, QED 0.57
Compound (SMILES): Cn1c(-c2cc3ccc(OC(=O)C(C)(C)C)cc3oc2=O)nc2ccccc21
InChIKey: SLVVLPLLOLFSNR-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 376.41, ALogP 4.3, HBA 6, HBD 0, PSA 74.33, QED 0.3
Compound (SMILES): CCCCOC(=O)Nc1sc2c(c1C(=O)OC)CCC2
InChIKey: CAVOCRZWSBMIPC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.38, ALogP 3.37, HBA 5, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): Sc1nc2cc(Cl)ccc2s1
InChIKey: NKYDKCVZNMNZCM-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 201.7, ALogP 3.24, HBA 3, HBD 1, PSA 12.89, QED 0.65
Compound (SMILES): CCOc1cc2c(C#N)c(N3CCCCC3)nc(N)c2c(N)n1
InChIKey: HDSGBFAXQQJPRM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.38, ALogP 2.05, HBA 7, HBD 2, PSA 114.08, QED 0.89
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)[C@@H](C)CCO)C1
InChIKey: NHRPQZPEFISTCQ-BXMDZJJMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.55, ALogP 3.17, HBA 6, HBD 2, PSA 93.06, QED 0.61
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1cccc2cnccc12
InChIKey: YTZHGDVARPYGBP-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 = 250.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 313.81, ALogP 4.7, HBA 2, HBD 2, PSA 36.95, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc4c(c3)NC(=O)CS4)ccc2Cl)c(C)c1
InChIKey: NYNTXZXHPCVZIY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 502.02, ALogP 5.05, HBA 5, HBD 3, PSA 104.37, QED 0.45
Compound (SMILES): O=c1c(C(c2ccccn2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: AMVQKYZUUAAEMJ-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.39, ALogP 3.89, HBA 7, HBD 2, PSA 113.77, QED 0.46
Compound (SMILES): Cc1cc(C)c2sc(NC(=O)C3=COCCO3)nc2c1
InChIKey: UAKFWPXYYNWWLE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 290.34, ALogP 2.74, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): C[N+]1=C2C=CC=CC=C2SC12C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C2[N+](=O)[O-]
InChIKey: ZJFOXBNOYKAJHK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.32, ALogP 1.31, HBA 7, HBD 0, PSA 138.42, QED 0.31
Compound (SMILES): C[N+]1(C)C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.[I-]
InChIKey: FAVUCMGCKDICCE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.39, ALogP 3.09, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): CCC/C=C(\CCC)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: YUEZTTHPMSNKBV-MUFRIFMGSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 493.63, ALogP 8.44, HBA 1, HBD 1, PSA 29.1, QED 0.17
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)NC2CCCC2)cc1
InChIKey: FIMBLOMPKVYEQI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.48, ALogP 4.38, HBA 6, HBD 1, PSA 83.36, QED 0.56
Compound (SMILES): CCOc1ccc(NC(S)=Nc2ccc3nsnc3c2)cc1
InChIKey: BESWLCDPXSVTTF-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  2320 nM (pChEMBL 5.635000228881836)
Descriptors: MW 330.44, ALogP 4.12, HBA 5, HBD 2, PSA 59.4, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4cccnc4)ncn3)c2c1
InChIKey: OEQBTQBMZJLFGU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc2nsnc12
InChIKey: UPPRCSGVMYMIIQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.33, ALogP 2.71, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(S)n2Cc2ccccc2)c1
InChIKey: AQJIGPKXAIINEO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 312.35, ALogP 3.19, HBA 6, HBD 1, PSA 73.85, QED 0.46
Compound (SMILES): O=Cc1cn(CCCOc2ccccc2)c2ccccc12
InChIKey: TUFHKWAMHITYSZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.34, ALogP 3.92, HBA 3, HBD 0, PSA 31.23, QED 0.51
Compound (SMILES): COc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
InChIKey: SNFNEAMPSJJIQE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.32, ALogP 3.36, HBA 5, HBD 0, PSA 57.26, QED 0.53
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)s1
InChIKey: UGUDLUQXKLGZRU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.51, ALogP 2.2, HBA 11, HBD 1, PSA 124.78, QED 0.34
Compound (SMILES): O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: BONXKLIWVLZFBR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.53, ALogP 2.66, HBA 4, HBD 1, PSA 83.55, QED 0.83
Compound (SMILES): O=C(NC1CCCCCCC1)c1ccccc1O
InChIKey: MRBSNCWFEALXNY-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 247.34, ALogP 3.23, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): COc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: VOLQHIMUSFKTJG-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.61, ALogP 2.69, HBA 8, HBD 1, PSA 120.41, QED 0.49
Compound (SMILES): O=C1c2cccc(OCc3ccc(F)cc3)c2CCN1Cc1ccc(F)cc1
InChIKey: DDOJUZFSPWVBJM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.41, ALogP 4.74, HBA 2, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c(C)c1
InChIKey: IAPZEVVXHHFINT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.41, ALogP 4.52, HBA 5, HBD 1, PSA 77.25, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)/C(=C/c1ccncc1)n1cncn1
InChIKey: RWGVZBKPILHLAJ-WQLSENKSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.31, ALogP 2.29, HBA 5, HBD 0, PSA 60.67, QED 0.79
Compound (SMILES): COc1cccc(CNc2ccc([N+](=O)[O-])cc2Cl)c1O
InChIKey: RTLZOBRZHORAJW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.72, ALogP 3.57, HBA 5, HBD 2, PSA 84.63, QED 0.65
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCCOc3cc(=O)n(C)c4ccccc34)CC2)c1
InChIKey: ASDHFEIMNBBHQM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.55, ALogP 3.66, HBA 5, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): C=CCNc1nc(N)c(C(=C(C#N)C#N)c2ccc(Br)cc2)s1
InChIKey: MGOZBTCZLJXBRQ-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 386.28, ALogP 3.93, HBA 6, HBD 2, PSA 98.52, QED 0.6
Compound (SMILES): CCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2ccccc21
InChIKey: XYZYTOMDQIUYSV-BUHFOSPRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.4, ALogP 2.44, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): Cc1ccc(-n2c(O)nc3c(C(N)=O)nc(-c4ccc(C)o4)nc32)cc1
InChIKey: LVUUMIFXOMCNKZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.35, ALogP 2.5, HBA 7, HBD 2, PSA 120.06, QED 0.59
Compound (SMILES): CN(C)c1ccc(C(=O)OCC(=O)c2cccs2)cc1
InChIKey: YVTAAVTXKUSZKU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.36, ALogP 2.85, HBA 5, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: DRDGMKZAKNXKQA-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 353.44, ALogP 3.74, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): COc1cc(/C=C\C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChIKey: VABYUUZNAVQNPG-FPLPWBNLSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.34, ALogP 2.04, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): CCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIKey: NRUIJZZBQQZHSB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.43, ALogP 3.87, HBA 5, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): CCn1c(COc2ccccc2)nnc1SCC(=O)CC(=O)Nc1ccccc1OC
InChIKey: WCOWMUUSCRWRRT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.53, ALogP 3.58, HBA 8, HBD 1, PSA 95.34, QED 0.36
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(Cc4nccs4)C3)CC2)cc1
InChIKey: FTBNTGNAFXIZQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.53, ALogP 3.67, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCCCO
InChIKey: SUGIUWFBWBPYSL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 519.59, ALogP 4.86, HBA 8, HBD 1, PSA 106.28, QED 0.26
Compound (SMILES): CC(C)OC(=O)c1nnn(-c2nonc2N)c1CSc1ccccn1
InChIKey: BEYOQOUVIABFTO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.39, ALogP 1.49, HBA 11, HBD 1, PSA 134.84, QED 0.51