lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc2c3c(c1)C1CCCC1CN3CC1CCCC21)c1ccccc1
InChIKey: MHYNSJVWRVYYJJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.51, ALogP 5.54, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): COc1ccc(C(=O)/C=C2/Sc3cc4c(cc3N2C)OCO4)cc1
InChIKey: FIWZFLHIRYSPQG-QGMBQPNBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.39, ALogP 3.69, HBA 6, HBD 0, PSA 48, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)O/C(=C(/C(=O)OC)C(F)(F)F)S1
InChIKey: SOIAWOQSOUAHMP-XNTDXEJSSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.34, ALogP 3.63, HBA 6, HBD 0, PSA 61.83, QED 0.59
Compound (SMILES): Brc1ccc(-c2csc(N3CCCCCC3)n2)cc1
InChIKey: PDGLKTMXTPKGQM-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  12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 337.29, ALogP 4.95, HBA 3, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CCOc1ccc(NC2=NN=C(c3cc(C)n(CC4CCCO4)c3C)CS2)cc1
InChIKey: XFVBZNFJSRKAAO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 412.56, ALogP 4.6, HBA 7, HBD 1, PSA 60.14, QED 0.75
Compound (SMILES): Cc1ccc(C)n1NC(=O)c1ccccc1O
InChIKey: NBVFQUYAOPQBOU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.27, ALogP 2.19, HBA 3, HBD 2, PSA 54.26, QED 0.83
Compound (SMILES): COc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2N2CCOCC2)ccc1O
InChIKey: WUIWMJGKUBDHBR-SFQUDFHCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.41, ALogP 2.38, HBA 8, HBD 1, PSA 117.74, QED 0.45
Compound (SMILES): CCCc1nc(-c2cc3ccc(C)cc3nc2O)no1
InChIKey: ZQCNVMCGYKFOIC-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 269.3, ALogP 3.25, HBA 5, HBD 1, PSA 72.04, QED 0.79
Compound (SMILES): O=c1cc(CSc2nnc(Nc3ccccc3)s2)nc2sccn12
InChIKey: CVSQXLKBEXFLKJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.49, ALogP 3.64, HBA 9, HBD 1, PSA 72.18, QED 0.54
Compound (SMILES): COC(=O)c1[nH]nc(C(=O)OC(C)(C)C)c1-c1ccccc1
InChIKey: AURORFYANQYGEG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.33, ALogP 2.82, HBA 5, HBD 1, PSA 81.28, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIKey: NGWOXLWQPABTCM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.42, ALogP 3.43, HBA 5, HBD 0, PSA 83.76, QED 0.55
Compound (SMILES): COc1ccccc1Nc1nc(-c2c(C)[nH]c3ccccc23)cs1
InChIKey: XGBPUZLDMSIPHG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.43, ALogP 5.35, HBA 4, HBD 2, PSA 49.94, QED 0.53
Compound (SMILES): CCC(NNc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: KLCWJKHTVPHREX-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 302.33, ALogP 1.32, HBA 5, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1
InChIKey: RPENSLBIJFHXBL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 466.56, ALogP 2.53, HBA 6, HBD 1, PSA 91.84, QED 0.58
Compound (SMILES): C=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C
InChIKey: CPQXWBRAMROFKM-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 322.36, ALogP 2.77, HBA 4, HBD 0, PSA 59.38, QED 0.48
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCc3ccc4c(c3)OCO4)cc12
InChIKey: CUBSTUYZEQYVEV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.92, ALogP 4.77, HBA 6, HBD 1, PSA 65.38, QED 0.49
Compound (SMILES): CCC(=O)c1ccccc1OCCN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: WBFFYNMHSBKOMU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.48, ALogP 3.48, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): Cc1ccc(NC(S)=NCCC2=CCCCC2)cc1
InChIKey: UGJYLIFFGBUAKC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.43, ALogP 4.58, HBA 1, HBD 2, PSA 24.39, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3OCC2C(C)(C)C)cc1
InChIKey: UZWMAQFSIQJRBM-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 = 2592 nM (pChEMBL 5.590000152587891)
Descriptors: MW 345.46, ALogP 4, HBA 3, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccn2)cc1
InChIKey: GFHMCCZEIHMATM-JXMROGBWSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)o1
InChIKey: FMHHBJHIEYEQCY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.47, ALogP 4.9, HBA 4, HBD 0, PSA 49.58, QED 0.48
Compound (SMILES): CCCCNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1
InChIKey: UVSIVPVDCGEWPW-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 406.28, ALogP 4.43, HBA 4, HBD 2, PSA 84.27, QED 0.39
Compound (SMILES): CCCC1C(c2ccco2)NC(c2ccco2)CC1(C)O.O=C(O)C(=O)O
InChIKey: BOWDJENQGLZOHW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.37, ALogP 3.82, HBA 4, HBD 2, PSA 58.54, QED 0.9
Compound (SMILES): CCn1c(-c2ccccc2Cl)nn(CC(=O)Nc2cc(Cl)ccc2Cl)c1=S
InChIKey: BWTNXPOPZSPNBB-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.77, ALogP 5.7, HBA 5, HBD 1, PSA 51.85, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(N)n1
InChIKey: OIADGIDTZVRINS-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 243.7, ALogP 3.16, HBA 3, HBD 1, PSA 62.7, QED 0.84
Compound (SMILES): CCOc1ccc(N(Cc2cc3ccc(C)cc3nc2O)C(=O)COC)cc1
InChIKey: YIXRDLWLEVVBGN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.44, ALogP 3.83, HBA 5, HBD 1, PSA 71.89, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccc(O)cc2)on1
InChIKey: JZRYBXQMOMQNJF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.28, ALogP 4.32, HBA 4, HBD 2, PSA 75.36, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1
InChIKey: MGTXBHJPZNEDOG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.54, ALogP 4.48, HBA 6, HBD 0, PSA 50.08, QED 0.46
Compound (SMILES): CCCc1nc(SCC(=O)c2ccc(OC)cc2)c2ccccc2n1
InChIKey: DKRJGNGBURBVNO-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 352.46, ALogP 4.57, HBA 5, HBD 0, PSA 52.08, QED 0.35
Compound (SMILES): COc1ccccc1NC(=O)c1sc2ncn(Cc3cccc(C)c3)c(=O)c2c1C
InChIKey: GKUTUJZHGDAUJJ-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 419.51, ALogP 4.38, HBA 6, HBD 1, PSA 73.22, QED 0.52
Compound (SMILES): CCOC(=O)c1cn2nc(N3CCCC3)ccc2n1
InChIKey: SCYHSGDDLVFVOP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 260.3, ALogP 1.51, HBA 6, HBD 0, PSA 59.73, QED 0.78
Compound (SMILES): Cc1noc(C(=O)Nc2ccc3c(c2)OCO3)c1Cl
InChIKey: WQULTWTVUDEJOG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.67, ALogP 2.62, HBA 5, HBD 1, PSA 73.59, QED 0.92
Compound (SMILES): C=CCNCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OC)cc1OC)CCC2
InChIKey: NQDYHDZKSATJKD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.52, ALogP 3.22, HBA 6, HBD 3, PSA 88.69, QED 0.43
Compound (SMILES): Cc1ccc(Sc2c(C)nn(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)cc1
InChIKey: MSQHQLRHIBZTGO-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 471.6, ALogP 3.67, HBA 7, HBD 0, PSA 81.5, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2nc3ccccc3s2)cc1
InChIKey: AMWCIUSDQZXUTB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.34, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): Cc1cc(NCc2ccccc2)nc2ccccc12
InChIKey: JUEAKQUMMBNRJE-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 248.33, ALogP 4.16, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1
InChIKey: HLKFEDPSHMXMIA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 336.39, ALogP 3.5, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3cccs3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: VPFJJEBHYFVAOH-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 398.56, ALogP 3.9, HBA 6, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): O=C1CC(SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: UGXRQMSCKYPCPC-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 470.38, ALogP 6.16, HBA 4, HBD 1, PSA 61.77, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)sc[n+]2Cc1ccccc1.[Br-]
InChIKey: AWOUDTZXCORIIR-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.35, ALogP 3.55, HBA 1, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1)N1CCN(c2ccccc2F)CC1
InChIKey: SXQAWNNSDODFPN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.58, ALogP 3.12, HBA 5, HBD 0, PSA 73.82, QED 0.57
Compound (SMILES): COc1cc(CNc2ccc(CNc3nc[nH]n3)cc2)ccc1OCc1ccccc1
InChIKey: RUVLVBOFYAGATG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.5, ALogP 4.62, HBA 6, HBD 3, PSA 84.09, QED 0.35
Compound (SMILES): CC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3
InChIKey: BBLMWNRDFUEGRR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.34, ALogP 2.56, HBA 6, HBD 0, PSA 72.21, QED 0.81
Compound (SMILES): COCCn1c(S)nnc1C12CC3CC(CC(C3)C1)C2
InChIKey: SHBPNHZFBOZWQG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 293.44, ALogP 2.68, HBA 5, HBD 1, PSA 39.94, QED 0.87
Compound (SMILES): CCOc1cc(C(=S)N2CCC(O)CC2)ccc1OS(=O)(=O)c1ccc(Br)cc1
InChIKey: DKFCGBIMEZYWMG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 500.44, ALogP 3.75, HBA 6, HBD 1, PSA 76.07, QED 0.48
Compound (SMILES): c1ccc(-c2cc3c(-n4cccc4)ncnc3o2)cc1
InChIKey: YENSLLPLIAMTRS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.28, ALogP 3.68, HBA 4, HBD 0, PSA 43.85, QED 0.55
Compound (SMILES): Cc1sc2ncnc(SCC(=O)NC(=O)NCc3ccco3)c2c1C
InChIKey: VZJKHXKVSRZPSC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.46, ALogP 3.02, HBA 7, HBD 2, PSA 97.12, QED 0.52
Compound (SMILES): Cc1ccc2c(C)nc(SC(C(=O)c3ccccc3)c3ccccc3)nc2c1
InChIKey: WQPKOZUXNMBWLU-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 384.5, ALogP 5.96, HBA 4, HBD 0, PSA 42.85, QED 0.24
Compound (SMILES): CC(=O)NC(c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: IKICXBRNLCTRJL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.34, ALogP 3.07, HBA 5, HBD 2, PSA 105.36, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)c(OC)c1
InChIKey: IIMKLYZPCPBVJO-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 434.5, ALogP 2.81, HBA 9, HBD 2, PSA 115.58, QED 0.39
Compound (SMILES): CN(C)c1ccc(C(c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: ONKSJAPCWBFMMV-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 437.55, ALogP 2.63, HBA 8, HBD 0, PSA 83.53, QED 0.61
Compound (SMILES): CN1CCN(N=C(S)Nc2ccc(OC(F)F)cc2)CC1
InChIKey: GLNSIKJCDQACOX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.38, ALogP 2.15, HBA 4, HBD 2, PSA 40.1, QED 0.51
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: QCPOEAXDFJSNGY-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 424.32, ALogP 3.27, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): CCn1c(S)nnc1-c1ccoc1C
InChIKey: RGBAHSPETWCIOA-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 209.27, ALogP 2.16, HBA 5, HBD 1, PSA 43.85, QED 0.77
Compound (SMILES): O=C(CCN1CCc2ccccc2C1)Nc1ccc(F)cc1
InChIKey: BGAUEDYZGYQIDJ-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.36, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: PREYRGJHMBHTNF-BQYQJAHWSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 529.71 nM (pChEMBL 6.28000020980835)
Descriptors: MW 438.88, ALogP 4.34, HBA 5, HBD 0, PSA 39.68, QED 0.51
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)C2=C3c4ccccc4S(=O)(=O)N3CC2)C1
InChIKey: SXPDAFKKIVJWOR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.52, ALogP 3.81, HBA 4, HBD 0, PSA 63.68, QED 0.74
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl
InChIKey: FAJIQLFQJVHHCL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.94, ALogP 2.93, HBA 5, HBD 1, PSA 92.78, QED 0.76
Compound (SMILES): CCOC(=O)CC(c1ccc(N)cc1)n1c(C)ccc1C
InChIKey: RGSGKYLEGHZUBS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.38, ALogP 3.23, HBA 4, HBD 1, PSA 57.25, QED 0.68
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc3ccccc3c(=O)n2-c2ccccc2)CC1
InChIKey: BPTZRRPONMSESG-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 400.44, ALogP 2.94, HBA 6, HBD 0, PSA 71.58, QED 0.53
Compound (SMILES): O=C(CSc1nc(-c2ccccc2F)nc2nc[nH]c12)Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: UDNNHZBKXIWINI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.76, ALogP 5.85, HBA 5, HBD 2, PSA 83.56, QED 0.28
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)NCc1ccccc1Cl
InChIKey: QFKROOVFQAGBOU-BQYQJAHWSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 319.74, ALogP 2.81, HBA 4, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1
InChIKey: DKDGLTCLCCJFQS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.49, ALogP 3.79, HBA 6, HBD 0, PSA 89.71, QED 0.58
Compound (SMILES): O=c1c2cnn(-c3ccccc3)c2nc(-c2cccs2)n1-c1ccc(Cl)cc1
InChIKey: LAWJKUUBGLZSBZ-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 404.88, ALogP 4.95, HBA 6, HBD 0, PSA 52.71, QED 0.43
Compound (SMILES): Cc1cc(N2CCCCC2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: OBSGQVDNNQIQDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.41, ALogP 4, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): CCCCOC(=O)Nc1ccc(C(C)C)cc1
InChIKey: ANEVNTVNBOUJDP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.33, ALogP 4.16, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): O=c1c2cc(Br)ccc2nc(-c2ccc([N+](=O)[O-])cc2)n1O
InChIKey: VLJLVHOWNLXNQR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 362.14, ALogP 2.97, HBA 6, HBD 1, PSA 98.26, QED 0.43
Compound (SMILES): CCS(=O)(=O)NCCc1cc2cc(C)c(C)cc2nc1O
InChIKey: TZVRWMPUYDDJGC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.4, ALogP 2.04, HBA 4, HBD 2, PSA 79.29, QED 0.89
Compound (SMILES): COc1cccc(C2=CC(c3ccc(OC)c(OC)c3)NC(S)=N2)c1
InChIKey: LSDJODVUYPZIIG-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 2810.07 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.45, ALogP 3.68, HBA 5, HBD 2, PSA 52.08, QED 0.8
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3ccccc3Br)o2)c1
InChIKey: XYCHLHGFLHXEDT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.19, ALogP 3.76, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): CN(C)c1ccc(C2CC(c3ccccc3)=Nc3nc(-c4ccccc4)cn32)cc1
InChIKey: QRZLLWWAWLALDP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.51, ALogP 5.73, HBA 4, HBD 0, PSA 33.42, QED 0.44
Compound (SMILES): CCOC(=O)C[n+]1ccc2ccccc2c1Cc1ccc(Cl)cc1.[Br-]
InChIKey: IUQAOYLGFPTEJA-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 340.83, ALogP 3.93, HBA 2, HBD 0, PSA 30.18, QED 0.52
Compound (SMILES): Cc1ccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1
InChIKey: OAMUSPXLCOGKBP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.41, ALogP 5.17, HBA 6, HBD 0, PSA 65.74, QED 0.36
Compound (SMILES): Cc1nnc(NC(=O)CSc2cn(Cc3ccccc3)c3ccccc23)s1
InChIKey: WRMYSPXRPJXJDV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.53, ALogP 4.58, HBA 6, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Oc2ccccc2)c1C#N
InChIKey: RXTPKFVAMSEKLT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.39, ALogP 3.11, HBA 6, HBD 0, PSA 72.21, QED 0.46
Compound (SMILES): O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)NCC1CCCO1
InChIKey: HHTKQHWBOUXLMV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 397.48, ALogP 3.82, HBA 5, HBD 1, PSA 64.11, QED 0.64
Compound (SMILES): O=C(Nc1nccs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: GPMNJQCSNSASOA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 340.41, ALogP 2.83, HBA 6, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN12
InChIKey: MQSUYHGAVXQXMY-CJPOYQPDSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 413.46, ALogP 2.12, HBA 7, HBD 3, PSA 129.65, QED 0.51
Compound (SMILES): CC(C)n1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc2sccc21
InChIKey: QIUUCAWOLNCVPG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.46, ALogP 3.49, HBA 7, HBD 1, PSA 78.79, QED 0.64
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc[nH]n2)sc2c1CCCC2
InChIKey: DHDKKNRCKBHABW-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 319.42, ALogP 2.35, HBA 6, HBD 2, PSA 94.46, QED 0.84
Compound (SMILES): O=C1CC(O)(C(F)F)Oc2ccc3ccccc3c21
InChIKey: AYPOIRFWTXBBMM-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 264.23, ALogP 2.76, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCCCOC(=O)Nc1cc(OC)c(Cl)cc1OC
InChIKey: LSNAWKABVSRULD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.74, ALogP 3.71, HBA 4, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: SOTIYADZYUUCGF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.48, ALogP 3.46, HBA 4, HBD 1, PSA 79.62, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4o3)C2)cc1
InChIKey: NZPQBADYZFTGOT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 2.72, HBA 6, HBD 0, PSA 83.72, QED 0.59
Compound (SMILES): Cc1ccc(/C=C2\CC(C)CC3=C2N=C(S)NC3c2ccc(C)cc2)cc1
InChIKey: ZNYUDPJGWDILSJ-XSFVSMFZSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.55, ALogP 6, HBA 2, HBD 2, PSA 24.39, QED 0.62
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: MAIJHNXXYNUJMW-XSFVSMFZSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.51, ALogP 4.52, HBA 7, HBD 1, PSA 113.43, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)NN2CC(=O)C(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)=C2N)cc1
InChIKey: OOCRHFJAWVGNSW-UHFFFAOYSA-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 435.47, ALogP 2.88, HBA 8, HBD 2, PSA 131.46, QED 0.47
Compound (SMILES): COc1cc(C(=S)N2CCN(c3ccccc3Cl)CC2)cc(O)c1O
InChIKey: BUROKOGOWXVRCQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.88, ALogP 3.26, HBA 5, HBD 2, PSA 56.17, QED 0.63
Compound (SMILES): Clc1ccc(OCc2cn3cccnc3n2)c2ncccc12
InChIKey: WEATWSHJRYOINE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.74, ALogP 3.51, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): c1ccc(-c2cn3cccnc3n2)cc1
InChIKey: ONYRUSCZUWEZDP-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 195.22, ALogP 2.4, HBA 3, HBD 0, PSA 30.19, QED 0.6
Compound (SMILES): Br.CCOc1ccc(C2=NCC(CBr)S2)cc1
InChIKey: UJBKJNALEBTBGR-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 300.22, ALogP 3.34, HBA 3, HBD 0, PSA 21.59, QED 0.8