lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C)cc1/C=N/NC(=O)c1sc2ccccc2c1Cl
InChIKey: XJHHGVFXENYMIW-REZTVBANSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.82, ALogP 3.36, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccccc3)[nH]n2)o1
InChIKey: QTLOIYGRYWJXDZ-CEGJKDKLSA-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 320.35, ALogP 3.41, HBA 4, HBD 2, PSA 83.28, QED 0.56
Compound (SMILES): CN1/C(=C\C=N\NC(=O)c2ccccc2Br)C(C)(C)c2ccccc21
InChIKey: AHHYRYPJQFSHMQ-MYECPZRPSA-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 398.3, ALogP 4.48, HBA 3, HBD 1, PSA 44.7, QED 0.61
Compound (SMILES): O=C(N/N=C/c1ccccc1O)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: DYMLDASAQZZVCF-KEBDBYFISA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.34, ALogP 2.03, HBA 4, HBD 2, PSA 82, QED 0.66
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccc(O)cc2)=C(O)C1
InChIKey: VDOKZEVVGOOGLK-CXUHLZMHSA-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 259.31, ALogP 3.3, HBA 4, HBD 2, PSA 69.89, QED 0.8
Compound (SMILES): CCOc1ccc(-c2c(C(=O)N/N=C/c3ccco3)nnn2-c2nonc2N)cc1
InChIKey: SPSWLQHUDXTCDO-KEBDBYFISA-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 408.38, ALogP 1.66, HBA 11, HBD 2, PSA 159.48, QED 0.34
Compound (SMILES): CCNC(=O)C/C(C)=N/NC(=O)C(=O)Nc1ccc(CC)cc1
InChIKey: KATUVQAGJGACAU-YBFXNURJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.38, ALogP 1.21, HBA 4, HBD 3, PSA 99.66, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(C)o2)cc1
InChIKey: REXJVZVJKKBNNS-OVCLIPMQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.23, ALogP 2.97, HBA 4, HBD 1, PSA 71.67, QED 0.68
Compound (SMILES): O=C(O)c1cccc(NC(=S)N/N=C/c2cccnc2)c1
InChIKey: YUMZFSFRHQDXAG-CXUHLZMHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.34, ALogP 2.1, HBA 4, HBD 3, PSA 86.61, QED 0.46
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccc(N)cc2)=C(O)C1
InChIKey: LDBFVMQCBMRGRE-RQZCQDPDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.32, ALogP 3.17, HBA 4, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: GHAHCDDAOKDSDD-LZYBPNLTSA-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 360.28, ALogP 1.74, HBA 8, HBD 2, PSA 157.2, QED 0.43
Compound (SMILES): COc1ccc2nc(/C=N/NC(=O)CCNC(=O)OC(C)(C)C)ccc2c1
InChIKey: NSCLWILFMWPFHY-CIAFOILYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.43, ALogP 2.61, HBA 6, HBD 2, PSA 101.91, QED 0.6
Compound (SMILES): O=C(CO/N=C/c1ccccc1)N1c2ccccc2Oc2ccccc21
InChIKey: KUVMEHMOSGVAAH-HYARGMPZSA-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 344.37, ALogP 4.51, HBA 4, HBD 0, PSA 51.13, QED 0.52
Compound (SMILES): CCc1nnc(N/N=C/c2c(F)cccc2Cl)n1N
InChIKey: CNZGKYWDVUNFCV-GIDUJCDVSA-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 282.71, ALogP 1.79, HBA 6, HBD 2, PSA 81.12, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1)c1ccccn1
InChIKey: VETPOUSMTYVIFM-WSDLNYQXSA-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 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 435.49, ALogP 4.51, HBA 8, HBD 1, PSA 110.38, QED 0.27
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc(=O)n(C)c2)c1O
InChIKey: ANJHNMNCMKIPQI-LZYBPNLTSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.3, ALogP 0.86, HBA 6, HBD 2, PSA 92.92, QED 0.65
Compound (SMILES): Cc1oc(/N=C/c2ccc3c(c2)OCO3)c(C#N)c1C
InChIKey: MCRUVJHIDCKGLF-REZTVBANSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.27, ALogP 3.25, HBA 5, HBD 0, PSA 67.75, QED 0.78
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CCc2ccc(O)c(O)c2)c1
InChIKey: JZGZXRASSBOSKL-YBFXNURJSA-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 344.37, ALogP 2.2, HBA 6, HBD 3, PSA 100.38, QED 0.41
Compound (SMILES): Sc1nncn1/N=C/c1cccs1
InChIKey: XBULCVWEOXXQDW-RUDMXATFSA-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 210.29, ALogP 1.51, HBA 6, HBD 1, PSA 43.07, QED 0.6
Compound (SMILES): COc1ccc(NC(C)C(=O)N/N=C/c2ccccc2OCc2cccc(Br)c2)cc1
InChIKey: QMOIYTIUVMMHAZ-CVKSISIWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.38, ALogP 4.99, HBA 5, HBD 2, PSA 71.95, QED 0.33
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2ccc(C)cc2)cc1OC
InChIKey: AWEANZUJKYLFLB-YBFXNURJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.44, ALogP 3.44, HBA 7, HBD 1, PSA 61.53, QED 0.56
Compound (SMILES): COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc(OC)c1O
InChIKey: JMBGYQQYRHRXLH-CAOOACKPSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 396.38, ALogP 1.41, HBA 9, HBD 3, PSA 166.38, QED 0.36
Compound (SMILES): COc1cccc(OCCOc2cccc(/C=N/n3cnnc3)c2)c1
InChIKey: QPKPUHZRQCMNLP-CIAFOILYSA-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 338.37, ALogP 2.63, HBA 7, HBD 0, PSA 70.76, QED 0.47
Compound (SMILES): Cc1cc(C(=O)N/N=C2\CC(=O)c3ccccc32)c(C)n1-c1ccc(F)cc1
InChIKey: XZYKCICOHPTMNK-HIXSDJFHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.4, ALogP 3.95, HBA 4, HBD 1, PSA 63.46, QED 0.7
Compound (SMILES): Nc1c(Cl)ncnc1N/N=C/c1ccc(O)cc1
InChIKey: NUYMHCMRDISAJL-FZSIALSZSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.69, ALogP 1.86, HBA 6, HBD 3, PSA 96.42, QED 0.45
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: LBXQSZJEANWEQV-RIAJZNQQSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  98144 nM (pChEMBL 4.007999897003174)
Descriptors: MW 347.42, ALogP 2.81, HBA 8, HBD 3, PSA 90.34, QED 0.5
Compound (SMILES): C/C=N/N(c1ccccc1)c1ccccc1
InChIKey: YRZCFDJQTNGERK-RSSMCMFDSA-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 210.28, ALogP 3.83, HBA 2, HBD 0, PSA 15.6, QED 0.55
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CCC(=O)Nc2ccc(C)cc2)c1O
InChIKey: CPBXQYSEYRMCIM-HYARGMPZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.43, ALogP 3.3, HBA 4, HBD 3, PSA 90.79, QED 0.38
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: MZCXPGDJLVGLAU-RGVLZGJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.33, ALogP 3.63, HBA 6, HBD 1, PSA 110.1, QED 0.43
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Br)c3)o2)[nH]n1
InChIKey: RTVJLIRTEZUTGU-GIJQJNRQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.21, ALogP 3.5, HBA 4, HBD 2, PSA 83.28, QED 0.54
Compound (SMILES): CN(C)c1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(=O)c2cccc(Cl)c2)cc1
InChIKey: JYLJVECKHGUUMG-JVWAILMASA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.91, ALogP 6.03, HBA 6, HBD 0, PSA 67.93, QED 0.27
Compound (SMILES): CCOc1ccccc1NC(=O)C(=O)N/N=C/c1cc(Br)ccc1O
InChIKey: BBOWCIBPWFIKLP-VXLYETTFSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.24, ALogP 2.64, HBA 5, HBD 3, PSA 100.02, QED 0.4
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C
InChIKey: ZRAMXZNINKKYLS-IMUCOVGGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 512.27, ALogP 4.71, HBA 4, HBD 1, PSA 59.28, QED 0.31
Compound (SMILES): CC(/C=C/c1ccccc1)=N/NC(=O)Cn1nnc(N)n1
InChIKey: UEISUEISLOYKIW-XDOICYCNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.31, ALogP 0.46, HBA 7, HBD 2, PSA 111.08, QED 0.61
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2c(C)nc3ccccn23)cc1[N+](=O)[O-]
InChIKey: VQQZLQFYQWRPMT-VCHYOVAHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.34, ALogP 2.32, HBA 7, HBD 1, PSA 111.13, QED 0.43
Compound (SMILES): O=C(O)c1cc(N/N=C/c2c(O)ccc3ccccc23)ccc1Cl
InChIKey: OJKPDYDBMWJLBY-KEBDBYFISA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.77, ALogP 4.34, HBA 4, HBD 3, PSA 81.92, QED 0.49
Compound (SMILES): C/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1N1CCOCC1
InChIKey: HKOBMBXYMMXWLT-RPPGKUMJSA-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 442.83, ALogP 4.56, HBA 6, HBD 1, PSA 76.05, QED 0.43
Compound (SMILES): CCC1S/C(=N/N=C/c2ccco2)N(Cc2ccc(F)cc2)C1=O
InChIKey: HVFHBRLASUMCCI-HPCQOMFASA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.4, ALogP 3.66, HBA 5, HBD 0, PSA 58.17, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccccc1F
InChIKey: XVMDUCPLYPUKEG-BUVRLJJBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.53, ALogP 4.24, HBA 5, HBD 2, PSA 57.48, QED 0.37
Compound (SMILES): COc1cc(C(=O)O/N=C2\C=CC(=O)C(C)=C2)cc(OC)c1OC
InChIKey: ZXKWLZOEJKQYPH-LDADJPATSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.32, ALogP 2.31, HBA 7, HBD 0, PSA 83.42, QED 0.47
Compound (SMILES): COc1cccc(/C=N/NC(N)=S)c1OCc1ccccc1Cl
InChIKey: HQTOYWBSZQFPMY-DJKKODMXSA-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 349.84, ALogP 3.09, HBA 4, HBD 2, PSA 68.87, QED 0.48
Compound (SMILES): C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: ZUPDYIPPXNCFBE-HYARGMPZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.46, ALogP 3.29, HBA 6, HBD 3, PSA 121, QED 0.38
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(COc2ccccc2Cl)o1
InChIKey: UHTSFBMRRRMYAO-RNXQGPNMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.81, ALogP 3.77, HBA 8, HBD 2, PSA 116.02, QED 0.33
Compound (SMILES): COc1cc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)ccc1OCc1cccc(Cl)c1
InChIKey: GZWPZEFQPQNJDX-LSHDLFTRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.9, ALogP 3.32, HBA 7, HBD 2, PSA 109.58, QED 0.47
Compound (SMILES): C/C(=C\C(=O)c1cccnc1)Nc1ccc(O)cc1
InChIKey: YJVDMNPGQGXXGJ-PKNBQFBNSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.29, ALogP 2.99, HBA 4, HBD 2, PSA 62.22, QED 0.5
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2cccnc2)cc1
InChIKey: LSTSIJBMCKAHES-NFZXXJEJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 3.01, HBA 5, HBD 2, PSA 92.68, QED 0.36
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccc(-n3ccnc3)cc2)c1
InChIKey: QQTNMDHBCUMRPN-OVVQPSECSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 489.56, ALogP 3.84, HBA 7, HBD 2, PSA 114.68, QED 0.29
Compound (SMILES): Cc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(Br)cc2)CN=3)o1
InChIKey: ORPDFUXGDRWMSC-NVNXTCNLSA-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 404.29, ALogP 2.46, HBA 6, HBD 0, PSA 50.74, QED 0.66
Compound (SMILES): Cc1ccc(Cn2c(SCC(=O)N/N=C/c3ccc(C)o3)nc3ccccc32)cc1
InChIKey: SCYNDFLUKQZIRA-ZMOGYAJESA-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 418.52, ALogP 4.54, HBA 6, HBD 1, PSA 72.42, QED 0.27
Compound (SMILES): CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1
InChIKey: MPAWQPLVBYPWJL-DEDYPNTBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.46, ALogP 4.4, HBA 4, HBD 1, PSA 50.69, QED 0.62
Compound (SMILES): CCOC(=O)Cn1cc(/C=N/NC(=O)c2cc3ccccc3o2)c2ccccc21
InChIKey: DQAHQZKVLDSZBI-FSJBWODESA-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 389.41, ALogP 3.71, HBA 6, HBD 1, PSA 85.83, QED 0.31
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(O)cc2O)c1C#N
InChIKey: SJPXMJJEIJZBQO-DNTJNYDQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.37, ALogP 1.35, HBA 8, HBD 3, PSA 137.06, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIKey: MCQLWDDSWCPTCV-ZMOGYAJESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.37, ALogP 3.98, HBA 3, HBD 2, PSA 70.56, QED 0.52
Compound (SMILES): CCOc1ccccc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: JOEJPTCXPNVNFV-RCCKNPSSSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 417.49, ALogP 1.87, HBA 6, HBD 1, PSA 97.3, QED 0.55
Compound (SMILES): C/C(=N/N=C(/C)c1cccs1)c1cccs1
InChIKey: CVPWLODMVVPHSM-FOIMCPNXSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.38, ALogP 4.04, HBA 4, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): C/C(=N\Nc1cccc(C(=O)O)c1)c1cc2ccccc2o1
InChIKey: UKUBDIUYWYGFFX-WOJGMQOQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.31, ALogP 3.97, HBA 4, HBD 2, PSA 74.83, QED 0.56
Compound (SMILES): OC1(c2ccc(OC(F)F)cc2)CS/C(=N\c2cccnc2)N1Cc1ccco1
InChIKey: LBDHNFPYMBLBSB-CLCOLTQESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.44, ALogP 4.36, HBA 6, HBD 1, PSA 71.09, QED 0.64
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(C)cc1C)c1c[nH]c2ccccc12
InChIKey: FFRDHGGOWAUXHB-ZHZULCJRSA-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 341.44, ALogP 3.49, HBA 3, HBD 2, PSA 74.32, QED 0.56
Compound (SMILES): C/C(=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)c1cccs1
InChIKey: QMPPSIIDVCBORL-ZVHZXABRSA-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 395.49, ALogP 3.35, HBA 9, HBD 2, PSA 87.56, QED 0.49
Compound (SMILES): Cc1ccc(N/N=C(\C=O)C(=O)c2ccncc2)cc1
InChIKey: JSSCFAOMJYSWJY-NBVRZTHBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.29, ALogP 2.24, HBA 5, HBD 1, PSA 71.42, QED 0.3
Compound (SMILES): COc1cc(/C=N/Nc2nc(C)cc(O)n2)ccc1O
InChIKey: IGWYEDMOHCRVPT-VGOFMYFVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.28, ALogP 1.65, HBA 7, HBD 3, PSA 99.86, QED 0.58
Compound (SMILES): O=C(N/N=C\c1c[nH]nc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: QYKUQUBCCLBIOV-ODLFYWEKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.32, ALogP 2.75, HBA 5, HBD 2, PSA 113.28, QED 0.42
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCC(=O)/N=c2\sc3cc(OC)ccc3n2C)CC1
InChIKey: MFQFAVNFRDQDEO-VZCXRCSSSA-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 466.59, ALogP 1.71, HBA 8, HBD 0, PSA 93.44, QED 0.64
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: ABJALCOAMMGTJD-JLHYYAGUSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 252.31, ALogP 3.98, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC(=O)c3ccccc3O)o2)cc1
InChIKey: UFFXTUNZKANXPS-UDWIEESQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.35, ALogP 3.72, HBA 4, HBD 2, PSA 74.83, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1cc(O)ccc1O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: OTUSTVNINMSIJL-DHRITJCHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 423.86, ALogP 4.16, HBA 5, HBD 4, PSA 111.02, QED 0.28
Compound (SMILES): COc1ccccc1NC(=O)COc1ccc(/C=N/NC(=O)CSCc2ccc(Cl)cc2)cc1
InChIKey: ZQGPUVUFHXILJF-MZJWZYIUSA-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 498, ALogP 4.75, HBA 6, HBD 2, PSA 89.02, QED 0.29
Compound (SMILES): CC(/C=N/NC(=O)c1[nH]nc2c1CCC2)=C\c1ccccc1
InChIKey: SDMGBHOUUPTIHJ-SIBNOYASSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.36, ALogP 2.72, HBA 3, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): CC(=O)N(/N=C/c1cccc(C)c1)c1nc(-c2ccc(Br)cc2)cs1
InChIKey: WLNJYQDLCJZJNS-SRZZPIQSSA-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 414.33, ALogP 5.27, HBA 4, HBD 0, PSA 45.56, QED 0.43
Compound (SMILES): COCCCNC(=S)N/N=C/c1ccc(O)cc1O
InChIKey: HVCMVKMQNUMIJL-RIYZIHGNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 283.35, ALogP 0.93, HBA 5, HBD 4, PSA 86.11, QED 0.27
Compound (SMILES): Nc1nnnn1/N=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: MBMXWDHGHRXCPM-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.33, ALogP 1.04, HBA 9, HBD 1, PSA 128.36, QED 0.51
Compound (SMILES): CCCCCOCC1CC(C/C(C)=N/Nc2nc(-c3ccccc3)cs2)C(=O)O1
InChIKey: DVUVPUFNMDMYJB-LFVJCYFKSA-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 415.56, ALogP 5.13, HBA 7, HBD 1, PSA 72.81, QED 0.24
Compound (SMILES): Cl.Clc1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: DHEALLPFAFQXLX-RANVTSCRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.83, ALogP 3.49, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): N#C/C(=C\c1cccc(Cl)c1)C(=O)c1ccccc1
InChIKey: XEINMLXWTSFILX-NTEUORMPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.72, ALogP 4.13, HBA 2, HBD 0, PSA 40.86, QED 0.48
Compound (SMILES): CCOc1cc(/C=N\NC(=O)c2ccc(C)nc2)cc([N+](=O)[O-])c1O
InChIKey: GLAYEDBBBULPPW-LSCVHKIXSA-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 344.33, ALogP 2.17, HBA 7, HBD 2, PSA 126.95, QED 0.47
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)cc1OC
InChIKey: XCLHSCVNMZPUFT-AWQFTUOYSA-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 324.34, ALogP 2.34, HBA 5, HBD 2, PSA 88.6, QED 0.56
Compound (SMILES): CCOC(=O)C(/C=N/c1ccccc1C)=C(\O)OCC
InChIKey: BTKZQQOZICSGGY-CKVUVMBBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.32, ALogP 3.07, HBA 5, HBD 1, PSA 68.12, QED 0.38
Compound (SMILES): CCCCSc1nc(C)cc(SCC(=O)N/N=C/c2cccc(OC)c2O)n1
InChIKey: DVBNOHVBHNTLRJ-RGVLZGJSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.56, ALogP 3.63, HBA 8, HBD 2, PSA 96.7, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(F)c(/N=C/c2ccc(Br)s2)c1
InChIKey: INRYJDWMBCFEKD-MKMNVTDBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 329.15, ALogP 4.31, HBA 4, HBD 0, PSA 55.5, QED 0.48
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1/C=N/Nc1nn[nH]n1
InChIKey: KHEHHWNVUGYKQV-BJMVGYQFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.22, ALogP 0.56, HBA 8, HBD 2, PSA 131.22, QED 0.46
Compound (SMILES): CCc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1
InChIKey: QAMXGFXCUHYYMX-OEAKJJBVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.43, ALogP 3.82, HBA 4, HBD 1, PSA 59.28, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(F)cc1F
InChIKey: JWLFCUTXESSEDM-DHRITJCHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.48, ALogP 4.87, HBA 4, HBD 2, PSA 54.88, QED 0.32
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc(O)nc2ccccc12
InChIKey: LTBIDTOXOVGGMC-CXUHLZMHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.27, ALogP 2.3, HBA 5, HBD 2, PSA 87.72, QED 0.57
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)C(c1ccccc1)c1ccccc1
InChIKey: JVUGDPUIJZJYRR-SAPNQHFASA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 334.38, ALogP 2.69, HBA 5, HBD 1, PSA 93.18, QED 0.5
Compound (SMILES): C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)Cc1ccccc1
InChIKey: XKESJILVCYFKRU-HYARGMPZSA-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 357.84, ALogP 3.71, HBA 3, HBD 2, PSA 70.56, QED 0.61
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccnc2)c2ccccc12
InChIKey: MYWAONHAIAEBPN-UDWIEESQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 305.34, ALogP 3.01, HBA 4, HBD 1, PSA 63.58, QED 0.6
Compound (SMILES): O=S(=O)(N/N=C\c1ccccc1O)c1ccc(Cl)cc1
InChIKey: MPRTWUZQBITDRY-DHDCSXOGSA-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 310.76, ALogP 2.36, HBA 4, HBD 2, PSA 78.76, QED 0.67
Compound (SMILES): COc1cc(NC(=O)C/C(C)=N/NC(=O)C(=O)NC2CCCCC2)c(OC)cc1Cl
InChIKey: BYRBTEWOZLESMH-WYMPLXKRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.91, ALogP 2.63, HBA 6, HBD 3, PSA 118.12, QED 0.34
Compound (SMILES): Cc1cc(C)n(CCC(=O)N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)n1
InChIKey: BGIWSPMOGYSMGW-RQZCQDPDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.23, ALogP 2.71, HBA 6, HBD 1, PSA 102.42, QED 0.46
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/Cc1ccncc1
InChIKey: BSFQFJCKLDPFEU-XDHOZWIPSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 292.34, ALogP 2.9, HBA 5, HBD 1, PSA 63.3, QED 0.75
Compound (SMILES): O=C(N/N=C/c1ccc(Br)o1)c1cccnc1
InChIKey: KGSFDQDTZHSXDD-VGOFMYFVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.11, ALogP 2.2, HBA 4, HBD 1, PSA 67.49, QED 0.7
Compound (SMILES): Cc1ccc(/C=N/NC2=NC(=O)C(CC(=O)N3CCOCC3)S2)cc1
InChIKey: MPNIMTVAFWOWRO-WOJGMQOQSA-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 360.44, ALogP 1.17, HBA 6, HBD 1, PSA 83.36, QED 0.64
Compound (SMILES): CCOc1ccc(CNC(=S)N/N=C/c2cccnc2)cc1
InChIKey: ZKKBSRURKXEYNQ-XDHOZWIPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.41, ALogP 2.48, HBA 4, HBD 2, PSA 58.54, QED 0.49
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccncc2)s1
InChIKey: LDKUMEMJKJMGBA-OVCLIPMQSA-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 301.4, ALogP 2.88, HBA 7, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): Cc1ccc(CN2CCN(/N=C\C=C\c3ccccc3)CC2)cc1
InChIKey: XXFYHFJWJOOBED-IPVGOPCVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.45, ALogP 3.81, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2ccccc2Cl)n1
InChIKey: FFBZGVRBIPBPHE-VGOFMYFVSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 262.7, ALogP 2.59, HBA 5, HBD 2, PSA 70.4, QED 0.66
Compound (SMILES): COc1ccc(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)cc1OC
InChIKey: YTEACULBQADDNM-BHGWPJFGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.47, ALogP 4.82, HBA 7, HBD 1, PSA 68.63, QED 0.38
Compound (SMILES): COC(=O)Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC
InChIKey: BWGDGLZXTAYONA-GZTJUZNOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.38, ALogP 2.15, HBA 7, HBD 1, PSA 103.29, QED 0.36