lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)c(C)c1
InChIKey: BBRMKSTVHDPHOJ-SFQUDFHCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.8, ALogP 3, HBA 3, HBD 0, PSA 63.57, QED 0.79
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=N\Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
InChIKey: QGOROCNAPGLUCE-LGUFXXKBSA-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 462.47, ALogP 1.93, HBA 9, HBD 2, PSA 127.03, QED 0.54
Compound (SMILES): CNC(=S)N/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIKey: GDULYWQJTPDQKS-FRKPEAEDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.78, ALogP 2.94, HBA 5, HBD 2, PSA 92.7, QED 0.39
Compound (SMILES): O=C(N/N=C/c1c(F)cccc1Cl)c1cc(C2CC2)[nH]n1
InChIKey: WFWZOWHFCSUXSY-REZTVBANSA-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 306.73, ALogP 2.84, HBA 3, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): O=C(N/N=C(\CC(=O)c1cccs1)C(F)(F)F)c1ccncc1
InChIKey: VTWSGHVANQNDPO-XDHOZWIPSA-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 341.31, ALogP 3.06, HBA 5, HBD 1, PSA 71.42, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(C2=NN(C)/C(=N/Cc3ccccc3)SC2)cc1
InChIKey: VTCVDSSGBMKXKC-VXPUYCOJSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.46, ALogP 3.58, HBA 4, HBD 1, PSA 57.06, QED 0.91
Compound (SMILES): COCCCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: JMMBEDGBEHXTLD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.72, ALogP 2.14, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CN1CCN(/C(=N\O)c2nonc2N)CC1
InChIKey: IHJJWBVRTIYDPA-NTMALXAHSA-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 226.24, ALogP -0.96, HBA 7, HBD 2, PSA 104.01, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccccc1OCc1ccc(Br)cc1
InChIKey: MSHJYRUJEHKQPG-YDZHTSKRSA-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 410.27, ALogP 4.19, HBA 4, HBD 1, PSA 63.58, QED 0.49
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1cccnc1)=C\c1ccccc1
InChIKey: IPIWDNFQVKTCOF-MINACNRQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 321.41, ALogP 3.57, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccc(NC(C)=O)cc1
InChIKey: GWFBIOJMCSLYBK-OBGWFSINSA-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 358.39, ALogP 3.07, HBA 6, HBD 2, PSA 97.22, QED 0.64
Compound (SMILES): Oc1ccc(/C=N/Nc2ncc(Br)cn2)c(O)c1
InChIKey: QXJFPQOMUJKGCR-SYZQJQIISA-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 309.12, ALogP 2.1, HBA 6, HBD 3, PSA 90.63, QED 0.6
Compound (SMILES): COc1cc(/C=N/O)cc(Br)c1OCc1ccc(Cl)cc1
InChIKey: JYJAYGWGJVISOU-QGMBQPNBSA-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 370.63, ALogP 4.5, HBA 4, HBD 1, PSA 51.05, QED 0.48
Compound (SMILES): CCOc1ccc2nc(/N=C/c3c(C)nn(-c4ccccc4)c3O)sc2c1
InChIKey: LCOYBLLCLBQWSQ-CIAFOILYSA-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 378.46, ALogP 4.65, HBA 7, HBD 1, PSA 72.53, QED 0.51
Compound (SMILES): CCOC(=O)/C=C(/NC(=O)Nc1ccc(Cl)cc1Cl)NN(C)c1ncc(C(F)(F)F)cc1Cl
InChIKey: HXKDPAQVHOEUNL-NVNXTCNLSA-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 526.73, ALogP 5.23, HBA 6, HBD 3, PSA 95.59, QED 0.26
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1ccccc1F
InChIKey: NGUJXAVVPJPITK-YFOFRGDXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.3, ALogP 3.29, HBA 4, HBD 2, PSA 67.87, QED 0.37
Compound (SMILES): CC(=N\Nc1ccc(Cl)cc1)/C(=N/O)C(=O)Nc1ccccc1
InChIKey: OCSXNUCRKIXDNA-JUYTWUFESA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 330.78, ALogP 3.6, HBA 5, HBD 3, PSA 86.08, QED 0.44
Compound (SMILES): CCOC(=O)C(C)/C(C)=N/NC(=O)c1cc2ccccc2cc1O
InChIKey: XAGSVVIPZGGXFY-XDHOZWIPSA-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 328.37, ALogP 2.85, HBA 5, HBD 2, PSA 87.99, QED 0.5
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1O
InChIKey: JJXLOARZADSUEB-RGVLZGJSSA-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 335.36, ALogP 3.43, HBA 5, HBD 2, PSA 87.72, QED 0.56
Compound (SMILES): O=C(N/N=C(\CC(=O)c1cccs1)C(F)(F)F)c1cccnc1
InChIKey: BBZOPDDWLKIKKE-XDHOZWIPSA-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 341.31, ALogP 3.06, HBA 5, HBD 1, PSA 71.42, QED 0.52
Compound (SMILES): CC(C)/C=N/NC(=O)c1ccc(Cl)cc1
InChIKey: YAYGUWFKOVZMEY-NTUHNPAUSA-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 224.69, ALogP 2.71, HBA 2, HBD 1, PSA 41.46, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2oc1=O
InChIKey: KRNSWEKBTTUMQG-YBFXNURJSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.32, ALogP 2.86, HBA 6, HBD 1, PSA 114.81, QED 0.34
Compound (SMILES): O=S(=O)(N/N=C/c1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: AYUVFKQUJRSCKI-LFIBNONCSA-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 318.35, ALogP 1.77, HBA 5, HBD 1, PSA 76.99, QED 0.69
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1ccc(=O)n(C)c1
InChIKey: JDOOUYNXRGAEDB-FJIBGIISSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 1.82, HBA 5, HBD 1, PSA 72.69, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(N2CCC(/N=C/N3CCCCCC3)=N2)c1
InChIKey: UHKKLRYDLVCQJD-FYJGNVAPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.38, ALogP 4.13, HBA 3, HBD 0, PSA 31.2, QED 0.6
Compound (SMILES): CC1C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)C1
InChIKey: QZQMRHWXUFKJAW-WJDWOHSUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.35, ALogP 4.12, HBA 6, HBD 1, PSA 110.67, QED 0.66
Compound (SMILES): CCOC(=O)c1cc(CC)sc1/N=C/C1C(=O)CCCC1=O
InChIKey: CDHJHWSZDRZMEJ-RQZCQDPDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.4, ALogP 3.13, HBA 6, HBD 0, PSA 72.8, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MVEXTKPJUGFZMZ-WOJGMQOQSA-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 340.34, ALogP 2.71, HBA 5, HBD 2, PSA 113.7, QED 0.48
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CCC(C/N=c3\c(N4CCC(C)CC4)c(O)c3=O)CC2)c1
InChIKey: DINLKAPYYGUWEG-HPNDGRJYSA-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 469.58, ALogP 3.23, HBA 7, HBD 2, PSA 100.46, QED 0.65
Compound (SMILES): CC1CN(C)C(C)C/C1=N/Oc1ccccc1[N+](=O)[O-].Cl
InChIKey: WUVMNRJCJBGSDY-OBBOLZQKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.32, ALogP 2.69, HBA 5, HBD 0, PSA 67.97, QED 0.63
Compound (SMILES): COc1ccc(/C(C#N)=C/c2cccnc2)cc1
InChIKey: RQWSCDRFGHLEGJ-NTEUORMPSA-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 236.27, ALogP 3.15, HBA 3, HBD 0, PSA 45.91, QED 0.77
Compound (SMILES): NC(=O)N/N=C/c1coc2ccc(O)cc2c1=O
InChIKey: CETIJPIMOIQYIS-YIXHJXPBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 247.21, ALogP 0.5, HBA 5, HBD 3, PSA 117.92, QED 0.53
Compound (SMILES): C/C(=N\C1CCCCC1)C1=C(O)c2ccccc2C1=O
InChIKey: BUHPYKNWOVNUMS-WOJGMQOQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.34, ALogP 3.95, HBA 3, HBD 1, PSA 49.66, QED 0.83
Compound (SMILES): CCNC(=S)N/N=C(\C)c1cccc(OC)c1
InChIKey: MOQJVRNYFOUOSD-NTEUORMPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.35, ALogP 1.9, HBA 3, HBD 2, PSA 45.65, QED 0.49
Compound (SMILES): Brc1ccccc1/C=N/Nc1nc2ccccc2o1
InChIKey: RCWXPSMXNMRUDU-CXUHLZMHSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 316.16, ALogP 4.04, HBA 4, HBD 1, PSA 50.42, QED 0.59
Compound (SMILES): CC(C)n1/c(=N/C(=O)c2ccco2)c(C#N)cc2c(=O)n3ccccc3cc21
InChIKey: WGYLGRKNLKPQND-FCDQGJHFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.38, ALogP 3.04, HBA 6, HBD 0, PSA 92.77, QED 0.51
Compound (SMILES): Clc1ccc(/C=N/Nc2ncnc3ccccc23)cc1Cl
InChIKey: QBSKJAJKLCDFAG-DNTJNYDQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.18, ALogP 4.38, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(/C=N\Nc2nc(-c3ccccc3)cs2)ccc1O
InChIKey: NJULNNGLUDWOBK-MFOYZWKCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.36, ALogP 3.87, HBA 7, HBD 2, PSA 100.65, QED 0.42
Compound (SMILES): c1cncc(/N=c2\scc(-c3cccc4ccccc34)n2CCCn2ccnc2)c1
InChIKey: WBCRRYQLQUWYGY-PNHLSOANSA-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 411.53, ALogP 5.28, HBA 6, HBD 0, PSA 48, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C2/CCCCC2c2ccccn2)cc1
InChIKey: IIJFBNOBHYARNW-JZJYNLBNSA-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 310.36, ALogP 4.12, HBA 5, HBD 1, PSA 80.42, QED 0.68
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/C=C\c1ccco1
InChIKey: UOBUXBNSIUGAKV-DJRRYUBWSA-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 416.55, ALogP 4.33, HBA 8, HBD 1, PSA 80.38, QED 0.32
Compound (SMILES): CO/N=C/CC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: YDOOGIYKLAQFNN-DJKKODMXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.84, ALogP 3.43, HBA 7, HBD 0, PSA 115.94, QED 0.28
Compound (SMILES): COc1cccc(/C=N/Nc2snc(SC)c2C#N)c1
InChIKey: BNBSOCAORFNVIN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.4, ALogP 3.19, HBA 7, HBD 1, PSA 70.3, QED 0.52
Compound (SMILES): O=C1CC(C(=O)Nc2ccc(F)cc2)SC(N/N=C/c2ccco2)=N1
InChIKey: IOVLFZXNEIGECK-GIJQJNRQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.37, ALogP 2.37, HBA 6, HBD 2, PSA 96.06, QED 0.64
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: URWMJADWIKJDIQ-OVCLIPMQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.27, ALogP 2.03, HBA 6, HBD 1, PSA 106.97, QED 0.5
Compound (SMILES): Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2ccc(O)cc2O)c1
InChIKey: BCQYODJBQLOHEE-AWQFTUOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.37, ALogP 1.05, HBA 6, HBD 4, PSA 120.25, QED 0.44
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/c1cccs1
InChIKey: ZUMZEKCPICIONL-KPKJPENVSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 276.35, ALogP 2.77, HBA 7, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIKey: MRXNDZGLIVZYFX-PGGKNCGUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.84, ALogP 3.9, HBA 6, HBD 0, PSA 106.02, QED 0.24
Compound (SMILES): COCCN1Cc2cc3cc(C)ccc3nc2S/C1=N\c1ccc(OC)cc1
InChIKey: MVORSMSUCYNTHA-FCQUAONHSA-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 393.51, ALogP 4.79, HBA 5, HBD 0, PSA 46.95, QED 0.62
Compound (SMILES): O=C(O/N=C(\c1ccccc1)c1ccncc1)c1ccccc1Cl
InChIKey: UQAKAWNXRNJZLI-RELWKKBWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.78, ALogP 4.34, HBA 4, HBD 0, PSA 51.55, QED 0.4
Compound (SMILES): COc1cc(/N=c2\oc3c(C)ncc(CO)c3cc2C(N)=O)cc(OC)c1OC
InChIKey: BIMNECOQLOSRKA-ATJXCDBQSA-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 399.4, ALogP 1.99, HBA 8, HBD 2, PSA 129.4, QED 0.65
Compound (SMILES): COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1[N+](=O)[O-]
InChIKey: LHZYCIWASXAPRQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.46, ALogP 3.58, HBA 10, HBD 2, PSA 130.7, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/C=C/c3ccccc3)CC2)cc1
InChIKey: CULXIQPPWCUDLU-PBWYYWLFSA-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 426.54, ALogP 2.12, HBA 5, HBD 1, PSA 82.08, QED 0.54
Compound (SMILES): O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1ccncc1
InChIKey: ZADZPMDXYSNLMR-KFIJFHHBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.29, ALogP 2.42, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): Cc1ccccc1-c1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)o1
InChIKey: YBWACMGZIDWSKP-BUVRLJJBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.44, ALogP 4.8, HBA 5, HBD 0, PSA 52.43, QED 0.48
Compound (SMILES): CC1CN=C(/C=C(\O)c2ccc(Cl)cc2)C(=O)N1
InChIKey: MVPQMEKABUNGDT-SDQBBNPISA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 264.71, ALogP 2.2, HBA 3, HBD 2, PSA 61.69, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1
InChIKey: QWELUNSDRGPVIX-XMHGGMMESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.38, ALogP 2.75, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): CN1CCN(/N=C/c2nc(-c3ccccc3)n3ccccc23)CC1
InChIKey: TXVWKSXCWUWSAR-HMMYKYKNSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.41, ALogP 2.58, HBA 5, HBD 0, PSA 36.14, QED 0.7
Compound (SMILES): O=C(N/N=C/c1ccc(OC(F)F)cc1)C1=COCCO1
InChIKey: FGQZVYQKQDJFSA-FRKPEAEDSA-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 298.25, ALogP 1.63, HBA 5, HBD 1, PSA 69.15, QED 0.66
Compound (SMILES): Br.CC(=O)c1sc(N/N=C2\CC3CCC2(C)C3(C)C)nc1C
InChIKey: ASMKQGPPTKEDQF-XMMWENQYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.45, ALogP 4.27, HBA 5, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): Cn1c2ccccc2c2cc(/C=N/NC(=O)c3ccc(N)cc3)ccc21
InChIKey: UOHMCFZNGFEWEK-YDZHTSKRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 3.68, HBA 4, HBD 2, PSA 72.41, QED 0.34
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl
InChIKey: GDZZSWLZCFZTGX-VQSOISJUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.53, ALogP 4.52, HBA 8, HBD 1, PSA 114.5, QED 0.24
Compound (SMILES): CSc1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1
InChIKey: QZXSLDFWNCQGMP-WOJGMQOQSA-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 356.48, ALogP 3.75, HBA 7, HBD 1, PSA 52.3, QED 0.42
Compound (SMILES): S=C(N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3)Nc1ccccc1
InChIKey: HLRGSIAESZQPHQ-HIXSDJFHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.54, ALogP 2.53, HBA 4, HBD 2, PSA 42.9, QED 0.62
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc(-c3ccc(F)cc3)o2)ccc1Cl
InChIKey: GLZMVJKSVKDOKI-UFFVCSGVSA-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 358.76, ALogP 4.88, HBA 4, HBD 2, PSA 74.83, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC(N)=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIKey: REUXRILBJVRRKD-UFFVCSGVSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 370.41, ALogP 2.33, HBA 5, HBD 3, PSA 115.04, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12
InChIKey: FKCWSYOTISYVAL-GIJQJNRQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 308.3, ALogP 2.84, HBA 4, HBD 2, PSA 100.39, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)s1)c1ccccc1Cl
InChIKey: XPDCJRDVPVPHNT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.84, ALogP 3, HBA 5, HBD 1, PSA 53.93, QED 0.68
Compound (SMILES): Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1C
InChIKey: RCJXRPXEAUYXLA-CLCOLTQESA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 422.53, ALogP 4.74, HBA 5, HBD 1, PSA 75.6, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(/N=C/C(Cl)=C/c2ccccc2)CC1
InChIKey: CJMNNPHUGBJINN-MXXLVYNCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.87, ALogP 4.08, HBA 4, HBD 0, PSA 28.07, QED 0.76
Compound (SMILES): Cc1ccc2nc(C)cc(N/N=C/c3ccccc3O)c2c1
InChIKey: RPSVPBIPGQQXHW-YBFXNURJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.35, ALogP 4, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(O)c(OC)c2)sc2c1CCCCC2
InChIKey: KKRDNDJGKVVXPH-FSJBWODESA-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 459.52, ALogP 3, HBA 8, HBD 3, PSA 126.32, QED 0.2
Compound (SMILES): CCCC1SC(N/N=C/c2ccco2)=NC1=O
InChIKey: ADRLPVMPPUQSNY-KPKJPENVSA-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 251.31, ALogP 2, HBA 5, HBD 1, PSA 66.96, QED 0.66
Compound (SMILES): O=C(N/N=C1\CCCc2ccccc21)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: MOBGYJCAIDFKSP-KNTRCKAVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.77, ALogP 3.72, HBA 4, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): O=C(CC1S/C(=N\c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1F
InChIKey: ZTSSZYJTTVJJKG-IKPAITLHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.57, ALogP 5.51, HBA 4, HBD 2, PSA 77.56, QED 0.36
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/n2c(S)nnc2-c2cccnc2)ccc1Cl
InChIKey: VVPYYJQFVRBOMD-REZTVBANSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.79, ALogP 3.07, HBA 8, HBD 1, PSA 99.1, QED 0.33
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccoc2)c1CSc1ccc(Cl)cc1
InChIKey: IXOKUZCXROCHEI-IFRROFPPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 444.86, ALogP 2.54, HBA 11, HBD 2, PSA 150.25, QED 0.25
Compound (SMILES): C/C(=N\NC(=O)CC1N=C(Cc2ccccc2)NNC1=O)c1ccc(Cl)cc1Cl
InChIKey: RTDGJNTYPFIARX-WYMPLXKRSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.31, ALogP 2.87, HBA 5, HBD 3, PSA 94.95, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3c(c2)OCO3)c1
InChIKey: MSRJULONYPRVFP-VIZOYTHASA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  41910 nM (pChEMBL 4.377999782562256)
Descriptors: MW 286.24, ALogP 2.78, HBA 6, HBD 1, PSA 94.19, QED 0.53
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: ADUONHNHWAILQR-UTXMNRISSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 519.97, ALogP 4.85, HBA 8, HBD 1, PSA 119.49, QED 0.12
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N\c1cccc2cccnc12
InChIKey: ZRUDSSGAUYGCTG-CAPFRKAQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.3, ALogP 3.83, HBA 6, HBD 1, PSA 101.76, QED 0.44
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1ccc(O)cc1
InChIKey: HPRZNWMFHCKVQA-GZTJUZNOSA-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 291.42, ALogP 2.91, HBA 3, HBD 3, PSA 56.65, QED 0.46
Compound (SMILES): CC(C)(C)c1nnc(N/N=C/c2cc(Br)ccc2O)n(N)c1=O
InChIKey: XDOWPDHXYFHVDB-REZTVBANSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.23, ALogP 1.56, HBA 8, HBD 3, PSA 118.42, QED 0.42
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: KAPHWSAKLNKNLY-GIJQJNRQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.32, ALogP 2.14, HBA 6, HBD 1, PSA 77.22, QED 0.59
Compound (SMILES): COc1cccc(/C=N/Nc2ccc(C(=O)O)cc2)c1O
InChIKey: XDVHFEHZXISHQZ-CXUHLZMHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.29, ALogP 2.55, HBA 5, HBD 3, PSA 91.15, QED 0.58
Compound (SMILES): C(=N/NCc1ccccc1)\c1ccc2nccnc2c1
InChIKey: SQIHEWAJXAHZLZ-UDWIEESQSA-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 262.32, ALogP 2.75, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)N/N=C/c1cccc2nccnc12
InChIKey: HBTCLXRQQIHFQB-SRZZPIQSSA-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 343.39, ALogP 1.99, HBA 6, HBD 2, PSA 105.57, QED 0.64
Compound (SMILES): Oc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c(O)c1O
InChIKey: KXRREBPUFAMIRF-UFWORHAWSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 329.74, ALogP 3.45, HBA 6, HBD 4, PSA 97.97, QED 0.34
Compound (SMILES): O=C(Cn1nnc2ccccc21)N/N=C\C=C\c1ccccc1
InChIKey: BHWQEGFXPFAJBZ-YKYHQJSKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.34, ALogP 2.25, HBA 5, HBD 1, PSA 72.17, QED 0.58
Compound (SMILES): CC(/C=N/N1C(=O)CSC1=S)=C\c1ccccc1
InChIKey: IAMIWRZQJRNCKX-XFUBVATKSA-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 276.39, ALogP 2.94, HBA 4, HBD 0, PSA 32.67, QED 0.63
Compound (SMILES): COc1cc(/C=N/NC(=O)c2csc3c2CCCC3)cc(OC)c1O
InChIKey: OYUIYTLGVHZXLY-DJKKODMXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.44, ALogP 3.11, HBA 6, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): Cc1ccc(/C=N/N2CCN(c3ccccn3)CC2)o1
InChIKey: LSUJUZQJFQYXLK-SFQUDFHCSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.34, ALogP 2.14, HBA 5, HBD 0, PSA 44.87, QED 0.8
Compound (SMILES): Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)c2ccc(O)cc2O)cc1
InChIKey: AIIGKHQHTPRBST-MRCUWXFGSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.44, ALogP 2.6, HBA 7, HBD 2, PSA 101.12, QED 0.64
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1C(C)(C)/N=C/c1ccc(Cl)cc1
InChIKey: PSHIZSPLVDHZNW-CIAFOILYSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.86, ALogP 4.29, HBA 5, HBD 0, PSA 55.96, QED 0.66
Compound (SMILES): Cc1nc(C/C(=N\Nc2ccccc2)c2ccc(O)cc2O)cs1
InChIKey: LOOFAXUAOXIHJD-HEHNFIMWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.42, ALogP 3.92, HBA 6, HBD 3, PSA 77.74, QED 0.49
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3o2)cc(OC)c1O
InChIKey: QAPALEQOVQGNRY-RQZCQDPDSA-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 313.31, ALogP 3, HBA 7, HBD 2, PSA 89.11, QED 0.56