lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: NRWLZCHMKPJWTO-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  1446.97 nM (pChEMBL 5.840000152587891)
Descriptors: MW 441.89, ALogP 3.21, HBA 6, HBD 2, PSA 127.64, QED 0.33
Compound (SMILES): NNC(=O)c1ccc(Cn2cc(Br)cn2)cc1
InChIKey: LZDNALYTONEHTF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.14, ALogP 1.3, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): CC(C)CCNC(=O)C(c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIKey: BGNGDYVINBVQHK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.58, ALogP 4.02, HBA 7, HBD 1, PSA 93.26, QED 0.38
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)Nc3sccc3C#N)nc2c1
InChIKey: GMICJYWRBUKYCK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 449.58, ALogP 3.31, HBA 7, HBD 3, PSA 127.74, QED 0.34
Compound (SMILES): CCc1c(O)cc(-c2cccnc2)n(-c2ccccc2)c1=O
InChIKey: ZICCATFUQUTYCA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 292.34, ALogP 3.17, HBA 4, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): OC(COc1ccc2cc(Br)ccc2c1)CN1CCCC1
InChIKey: HGIDBTSZCANCBC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.26, ALogP 3.44, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CN1CCN(C(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)CC1
InChIKey: ZEGIJHAYNYJTLA-QINSGFPZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 7051 nM (pChEMBL 5.150000095367432)
Descriptors: MW 409.96, ALogP 2.71, HBA 5, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)c[nH]1)Nc1cccc(O)c1
InChIKey: JMYFSGRTTYYHEK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 343.38, ALogP 3.65, HBA 4, HBD 3, PSA 78.01, QED 0.62
Compound (SMILES): CCC(C)NC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccc(OC)cc1
InChIKey: GQAMUJDYCYMDEK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.51, ALogP 2.67, HBA 8, HBD 2, PSA 107.95, QED 0.46
Compound (SMILES): CCN(Cc1ccncc1)Cc1c(O)ccc2cc(Br)ccc12
InChIKey: XBBOZKIAAHNROQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.28, ALogP 4.73, HBA 3, HBD 1, PSA 36.36, QED 0.7
Compound (SMILES): Cl.O=C(CN1CCCC1)Nc1ccc2c(c1)CCC2
InChIKey: LFSIBOAHFNGZII-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 244.34, ALogP 2.21, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CN(C)c1ccc(/C=C(\Cl)c2nc3ccccc3s2)cc1
InChIKey: BPNAJKNVRHHMDG-KAMYIIQDSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.84, ALogP 5.1, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): COc1cc(O)c(C(CCN2CCCC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: CBKINESZAJBQJQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.52, ALogP 4.09, HBA 5, HBD 1, PSA 45.17, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(Oc2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1
InChIKey: JWGDLGZRBPLFBT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 452.51, ALogP 3.52, HBA 8, HBD 1, PSA 92.45, QED 0.57
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(C)o2)N(C)C1=S
InChIKey: MXSASFSJBJSLDO-YFHOEESVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.32, ALogP 2.01, HBA 3, HBD 0, PSA 36.69, QED 0.59
Compound (SMILES): COC(=O)c1ccc(C(c2c(N)n(CC(C)C)c(=O)[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: ROEMIQNOLRKYIG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 491.59, ALogP 2.47, HBA 8, HBD 2, PSA 113.66, QED 0.49
Compound (SMILES): C/C(O)=C/c1nc2ccccc2nc1O
InChIKey: SJCDLTSFZSEESI-SREVYHEPSA-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 202.21, ALogP 2.25, HBA 4, HBD 2, PSA 66.24, QED 0.7
Compound (SMILES): c1csc(-c2ccc(N3CCOCC3)nn2)c1
InChIKey: XKFMDXZXOWHIOX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 247.32, ALogP 2.04, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): COc1cccc(N2CN(CCc3ccccc3)CN=C2S)c1
InChIKey: JRQWPSDRRXDASL-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 327.45, ALogP 3.26, HBA 4, HBD 1, PSA 28.07, QED 0.85
Compound (SMILES): O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: XIMVMSLMNWMUJA-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 486.6, ALogP 1.21, HBA 8, HBD 0, PSA 99.18, QED 0.64
Compound (SMILES): O=C(CCCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: HMNVVWRWNJNZDC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.6, ALogP 3.21, HBA 6, HBD 0, PSA 70.58, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2C=O)c1C
InChIKey: LTMJNSFZSZPFBQ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 387.39, ALogP 2.43, HBA 7, HBD 1, PSA 111.76, QED 0.4
Compound (SMILES): CC1CCCN(c2nc3ccsc3c(=O)s2)C1
InChIKey: TXFLAQKJWVFTOH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.39, ALogP 2.95, HBA 5, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CCSc1nnc(NC(=O)c2cccnc2)s1
InChIKey: UWCRIINGIOVBTL-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 266.35, ALogP 2.3, HBA 6, HBD 1, PSA 67.77, QED 0.68
Compound (SMILES): COC(=O)c1cccc(NC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)c1
InChIKey: RKXKASKAYKVXIN-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 442.54, ALogP 5.75, HBA 5, HBD 1, PSA 68.29, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: BHFWQQBHYVGVHX-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 470.55, ALogP 3.35, HBA 6, HBD 2, PSA 121.46, QED 0.49
Compound (SMILES): N#Cc1c(NCCCO)nc(-c2ccco2)c2c1CCCC2
InChIKey: HSNPUHXGLVDAAL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.36, ALogP 2.89, HBA 5, HBD 2, PSA 82.08, QED 0.83
Compound (SMILES): COCCOC(=O)c1[nH]c2c(c1C)C(=O)C(C(=O)OC)C(C)C2
InChIKey: ANUJABXYVZIPGJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.35, ALogP 1.29, HBA 6, HBD 1, PSA 94.69, QED 0.5
Compound (SMILES): CCCCn1c(=O)nc2n(-c3ccccc3)c3ccccc3cc-2c1=O
InChIKey: KQDKCMGRJYFVSD-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 345.4, ALogP 3.45, HBA 5, HBD 0, PSA 56.89, QED 0.53
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccoc3)C2=O)cc1
InChIKey: SBMGYJWFXRUVER-JYRVWZFOSA-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 296.28, ALogP 2.25, HBA 4, HBD 1, PSA 79.62, QED 0.68
Compound (SMILES): CN(C)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIKey: BWBFBUYLKQEPPT-LFYBBSHMSA-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 359.88, ALogP 3.93, HBA 3, HBD 2, PSA 44.37, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1
InChIKey: BEXHDVXPLXAICZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.41, ALogP 2.51, HBA 5, HBD 1, PSA 74.54, QED 0.52
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIKey: JQLDJDANXLWMET-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.4, ALogP 4.29, HBA 7, HBD 1, PSA 102.95, QED 0.37
Compound (SMILES): c1ccc(CCNc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: WPXDLZLLGWQSIK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.4, ALogP 4.35, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): CC(=O)N(CCC(c1ccco1)C(C)C)Cc1ccc(Cl)cc1
InChIKey: HWMOIDSUNSVYSQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.86, ALogP 5.11, HBA 2, HBD 0, PSA 33.45, QED 0.7
Compound (SMILES): CCOc1ccccc1N=C(S)NNS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: WZIRFPCCPBFSFH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 393.53, ALogP 3.41, HBA 4, HBD 3, PSA 79.79, QED 0.3
Compound (SMILES): COc1cc2nc(Nc3ccc(C)c(C)c3)nc(N)c2cc1OC
InChIKey: SDANCVKNDHKHSF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.38, ALogP 3.59, HBA 6, HBD 2, PSA 82.29, QED 0.76
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: UJHCOWJYLLGOPD-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 456.45, ALogP 3.83, HBA 8, HBD 2, PSA 117.49, QED 0.5
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(N)s2)c([N+](=O)[O-])c1
InChIKey: CIXIINDCSKWITB-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 355.4, ALogP 2.16, HBA 9, HBD 2, PSA 133.27, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)c2cccn(CC=C(C)C)c2=O)cc1
InChIKey: MLXBFDUIIMRCAH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.37, ALogP 3.08, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O
InChIKey: GIAXKDQKAAVVLZ-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 522.58, ALogP 2.27, HBA 6, HBD 2, PSA 125.12, QED 0.48
Compound (SMILES): COC(=O)Nc1ccc(SCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: VUSHRTPMEIBENK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 346.36, ALogP 3.75, HBA 6, HBD 1, PSA 98.54, QED 0.37
Compound (SMILES): O=C(Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1)c1ccc(F)cc1
InChIKey: FEBHZDLEWWNETR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.4, ALogP 3.46, HBA 6, HBD 1, PSA 97.19, QED 0.5
Compound (SMILES): CC(C)(C)c1cnnn1-c1ccc(C(=O)CCl)cc1
InChIKey: JXKMRHFSMKUTTP-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 277.76, ALogP 2.99, HBA 4, HBD 0, PSA 47.78, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2nnnn2C(C)(C)C)CC1
InChIKey: WNMYWKYVLNNOFF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.98, ALogP 4, HBA 7, HBD 0, PSA 59.31, QED 0.6
Compound (SMILES): CC(C)(C)NCc1cc2ccccc2nc1O
InChIKey: HQMLHUIIWDZWGJ-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 230.31, ALogP 2.83, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccc(-n3cccc3)cc2)c(C)c1
InChIKey: MFZSULJTWNSMCV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.39, ALogP 4.28, HBA 2, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCN(c3ncccn3)CC2)ccn1
InChIKey: HVAVGLPEMPVGJJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 325.42, ALogP 2.13, HBA 5, HBD 0, PSA 62.22, QED 0.85
Compound (SMILES): CCN(CCO)c1ccc(N/C=C2\C(=O)NC(=S)N(C)C2=O)cc1
InChIKey: ZHPCJTWSSRYJIR-JLHYYAGUSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.43, ALogP 0.67, HBA 6, HBD 3, PSA 84.91, QED 0.4
Compound (SMILES): CCOc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1
InChIKey: LAZKHPXNAKRMSI-LFIBNONCSA-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.49, ALogP 4.04, HBA 5, HBD 0, PSA 34.47, QED 0.61
Compound (SMILES): O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)C12CC3CC(CC(C3)C1)C2
InChIKey: WXSZXQYXTUUIRO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.58, ALogP 4.02, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): C#Cc1ccc([C@@H]2C=C(C(=O)OCC=C)O[C@H](OCCCCO)C2)cc1
InChIKey: RHYVINUAUYJGNI-QUCCMNQESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.42, ALogP 2.9, HBA 5, HBD 1, PSA 64.99, QED 0.32
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cccs2)c1C(N)=O
InChIKey: DCXJOKQPDHTDON-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.4, ALogP 3.03, HBA 4, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: QPQKUYVSJWQSDY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.24, ALogP 3.68, HBA 3, HBD 1, PSA 50.74, QED 0.58
Compound (SMILES): Cc1ccc(C)c(Cn2cnc3c(cnn3C(C)(C)C)c2=O)c1
InChIKey: SBUZRPHSJBKVMF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 3.01, HBA 5, HBD 0, PSA 52.71, QED 0.73
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccccc2N2CCCCC2)c1
InChIKey: DKFDCHYVRSKAQJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.42, ALogP 4, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(Nc1c(F)cc(F)cc1Br)c1ccco1
InChIKey: YLSBBZUBTRHVSK-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 302.07, ALogP 3.57, HBA 2, HBD 1, PSA 42.24, QED 0.92
Compound (SMILES): CCCSC1=N/C(=C\c2ccc([N+](=O)[O-])o2)C(=O)S1
InChIKey: BIMFVHRQXBNIQS-VURMDHGXSA-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 298.35, ALogP 3.3, HBA 7, HBD 0, PSA 85.71, QED 0.48
Compound (SMILES): Br.c1ccc(-c2ccc(-c3cn4c(n3)CCC4)cc2)cc1
InChIKey: MUAXFPRZSGVOEH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 260.34, ALogP 4.16, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCCSc1nnc2nc3c(nn12)c1ccccc1n3C
InChIKey: VGUXISDNHWIMSC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.38, ALogP 2.67, HBA 7, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): CCCC(C(=O)NCc1ccc(OC)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N
InChIKey: BEBXDEUGDCSONT-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 485.57, ALogP 2.55, HBA 8, HBD 3, PSA 153.78, QED 0.38
Compound (SMILES): Br.c1ccc2c(CCNCc3ccc4c(c3)OCO4)c[nH]c2c1
InChIKey: VQAQCBVUQYIIBN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.35, ALogP 3.23, HBA 3, HBD 2, PSA 46.28, QED 0.71
Compound (SMILES): CCCCNC(=O)c1sc(=S)n(-c2ccccc2OC)c1N
InChIKey: MJFHXHLEEUQPNU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.47, ALogP 3.39, HBA 6, HBD 2, PSA 69.28, QED 0.63
Compound (SMILES): CCN1C(=O)C(=C2C=C(C)N(Cc3ccco3)C(C)=C2)C(=O)N(CC)C1=S
InChIKey: FWTYGPIDUFTJMW-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 385.49, ALogP 3.19, HBA 5, HBD 0, PSA 57, QED 0.45
Compound (SMILES): Cn1cnnc1Sc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIKey: KOWOSJMALIRPQV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 460.54, ALogP 2.39, HBA 9, HBD 0, PSA 114.47, QED 0.41
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc2c(c1)OCO2
InChIKey: QGYZAWCNJCDUSE-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 408.87, ALogP 5.6, HBA 5, HBD 1, PSA 60.45, QED 0.48
Compound (SMILES): CCOc1ccc(NC2=NC(=O)S/C2=C\c2ccc(OC)cc2)cc1
InChIKey: BGJHEGUAQJXQPJ-ATVHPVEESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 18795.51 nM (pChEMBL 4.730000019073486)
Descriptors: MW 354.43, ALogP 4.81, HBA 5, HBD 1, PSA 59.92, QED 0.83
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=C1\N=C(c2ccccc2)OC1=O
InChIKey: ADNXWGHOWGVAHC-PGMHBOJBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.47, ALogP 4.13, HBA 6, HBD 0, PSA 59.72, QED 0.49
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIKey: ICNBSKULACQSFZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.48, ALogP 4.78, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=c1[nH]c(CN2CCN(c3ccccc3O)CC2)nc2ccccc12
InChIKey: HLOBFUNMHYGREG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 336.4, ALogP 1.95, HBA 5, HBD 2, PSA 72.46, QED 0.76
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1NCc1ccc(F)cc1
InChIKey: BINUMOPTLUZTGS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 283.26, ALogP 3.56, HBA 5, HBD 1, PSA 74.99, QED 0.79
Compound (SMILES): O=C(Nc1nc2ccc3ccccc3c2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: PIYVUURYALRYKC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.51, ALogP 5.6, HBA 6, HBD 1, PSA 88.37, QED 0.33
Compound (SMILES): CC(=O)Nc1cccc(C(=O)/C=C/c2cccs2)c1
InChIKey: VSKICAQVTKOVTO-BQYQJAHWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.34, ALogP 3.6, HBA 3, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(c2nc(C)cc(C)n2)CC1
InChIKey: WUMILCRHTHJSOM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.43, ALogP 2.73, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): COc1cccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)c1O
InChIKey: XCGXKGFYNQCIBP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.45, ALogP 2.76, HBA 7, HBD 2, PSA 79.74, QED 0.68
Compound (SMILES): Cc1ccc2cc(C3C(C#N)=C(N)Oc4c3ccc3cccnc43)c(O)nc2c1
InChIKey: KZLQPKLIQJAUOZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.41, ALogP 4.02, HBA 6, HBD 2, PSA 105.05, QED 0.52
Compound (SMILES): COc1cccc(OCC(=O)Nc2ccccc2C(N)=O)c1
InChIKey: AGCXEVKTJDFEIW-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 300.31, ALogP 1.81, HBA 4, HBD 2, PSA 90.65, QED 0.85
Compound (SMILES): O=C(O)/C(=C\c1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIKey: KMFDXZIDYUEZPT-QINSGFPZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 13920 nM (pChEMBL 4.860000133514404)
Descriptors: MW 422.48, ALogP 3.46, HBA 6, HBD 1, PSA 117.82, QED 0.43
Compound (SMILES): Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccccc3)C2=O)c1
InChIKey: WYMGWKSXJRAELN-XSFVSMFZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 385.42, ALogP 3.76, HBA 4, HBD 1, PSA 71.41, QED 0.55
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)N(C)c2ccccc2)cc1
InChIKey: REHIRLWIZZMGLP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 416.48, ALogP 4.99, HBA 6, HBD 0, PSA 74.57, QED 0.4
Compound (SMILES): CCC(C)NCCCOc1cc(Cl)ccc1Cl.O=C(O)C(=O)O
InChIKey: YPAZHWONPJWLGE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 276.21, ALogP 4.15, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): O=S(=O)(Cc1cc(Cl)nc(-c2ccccc2)n1)c1ccccc1
InChIKey: MKBPIXLWYBWKRN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.82, ALogP 3.77, HBA 4, HBD 0, PSA 59.92, QED 0.68
Compound (SMILES): N#Cc1cnn2c3c(cnc12)C(=O)N1CCc2ccccc2C1C3
InChIKey: AZAPTLTZCLSCIW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.34, ALogP 1.9, HBA 5, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): Cc1ccc(C)c(-n2c(S)nnc2-c2csc(C)c2)c1
InChIKey: NMGABPFUTHIZLC-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 301.44, ALogP 4.21, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)NCc4ccco4)cnc32)cc1C
InChIKey: MHDDMJBRJRIJFG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.4, ALogP 2.11, HBA 7, HBD 1, PSA 94.95, QED 0.57
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(\C)NC(Cc2c[nH]c3ccccc23)C(=O)OC)C1=O
InChIKey: QTRDZROVMFGFMI-AQTBWJFISA-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 426.47, ALogP 1.99, HBA 6, HBD 3, PSA 120.6, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(C)[n+]1C.[I-]
InChIKey: QWDKLEHPVZZEOV-UHFFFAOYSA-M
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 167.19, ALogP 1.04, HBA 2, HBD 0, PSA 47.02, QED 0.36
Compound (SMILES): COCc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)o1
InChIKey: RHXHADRJPOFXHG-BPXKWBHBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.91, ALogP 4.02, HBA 4, HBD 0, PSA 45.92, QED 0.76
Compound (SMILES): COCCCNC(=O)/C(C#N)=C/c1ccc(OCC(=O)O)c(OC)c1
InChIKey: UQSBRAGKGUPTES-MDWZMJQESA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.36, ALogP 1.22, HBA 6, HBD 2, PSA 117.88, QED 0.37
Compound (SMILES): C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCC
InChIKey: QUIRACCDAZCGGN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 291.36, ALogP 1.21, HBA 6, HBD 2, PSA 84.71, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(NCc2ccccn2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: SWXVTPFMCSJUME-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.91, ALogP 5.35, HBA 5, HBD 1, PSA 55.11, QED 0.51
Compound (SMILES): COc1ccc(NC(=S)c2ccc(N(C)C)cc2)cc1
InChIKey: WGENABLHZGLBAA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.4, ALogP 3.55, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(C=N)=C1O
InChIKey: SINRKEHFCUPFQB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.27, ALogP 2.88, HBA 5, HBD 2, PSA 83.52, QED 0.62
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccco1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: DUPRNXBIFIDXQG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.91, ALogP 3.49, HBA 7, HBD 0, PSA 63.22, QED 0.63