lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N/NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc2c(c1)OCO2
InChIKey: MMUDLTUOFSXKNR-ROTLSHHCSA-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 416.36, ALogP 3.77, HBA 6, HBD 1, PSA 77.74, QED 0.52
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc[nH]2)cc1
InChIKey: MTTDOVPMVNGWCP-WOJGMQOQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.35, ALogP 2.52, HBA 3, HBD 3, PSA 86.35, QED 0.57
Compound (SMILES): CCCn1c(N/N=C\C=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZGHYREVFGFLECC-QBWRGEQUSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.4, ALogP 1.94, HBA 7, HBD 2, PSA 97.07, QED 0.52
Compound (SMILES): Cc1cc2c(C)nc(N/N=C/c3ccccc3)nc2o1
InChIKey: MJENSKAMRBUWOK-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 266.3, ALogP 3.29, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): CCOC(=O)c1ccccc1N/C=C/C(=O)c1ccccc1
InChIKey: DCNKJXLPKXNBHR-OUKQBFOZSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 295.34, ALogP 3.67, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): O=C1CS/C(=N\N=C\c2ccco2)N1c1ccccc1
InChIKey: AHKAKXABIDTLGM-SMZCMUPTSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.33, ALogP 2.75, HBA 5, HBD 0, PSA 58.17, QED 0.64
Compound (SMILES): COc1cc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)ccc1O
InChIKey: IKNDYKIMADXRFU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.38, ALogP 2.42, HBA 5, HBD 4, PSA 103.18, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)c1ccoc1C)c1ccc(Cl)s1
InChIKey: NIUBNVKFALJABN-VGOFMYFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.75, ALogP 3.46, HBA 4, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): C/C(CC(=O)NC12CC3CC(CC(C3)C1)C2)=N\NC(=O)c1ccc(C)cc1
InChIKey: JDXZMFJZFQPHRJ-BUVRLJJBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.49, ALogP 3.58, HBA 3, HBD 2, PSA 70.56, QED 0.62
Compound (SMILES): COc1cc(/C=N/c2cccc(C)c2)c(O)c([N+](=O)[O-])c1
InChIKey: GGHCMHWMFCUEDZ-CXUHLZMHSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 286.29, ALogP 3.37, HBA 5, HBD 1, PSA 84.96, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)o1
InChIKey: UFPPTMYOHYTKTC-RCCKNPSSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 428.5, ALogP 3.58, HBA 10, HBD 1, PSA 125.82, QED 0.42
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1c(Cl)cccc1Cl
InChIKey: XVZGGBMIHMNKKL-QGMBQPNBSA-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.23, ALogP 3.82, HBA 6, HBD 1, PSA 55.96, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cccc(N/N=C/c2ccncc2)c1
InChIKey: WNQDZWBRSCRHEM-MSKUYSOUSA-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 344.38, ALogP 2.69, HBA 6, HBD 2, PSA 91.63, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2ccco2)nc2ccccc12)c1cccnc1
InChIKey: OQPQZJPPPZNFEX-ZVHZXABRSA-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 356.39, ALogP 4.04, HBA 5, HBD 1, PSA 80.38, QED 0.44
Compound (SMILES): C/C(CCc1oc2c(Br)cc(Br)cc2c1-c1ccc(C)o1)=N\O
InChIKey: KVQXCZPUDTWREV-AWQFTUOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 441.12, ALogP 6.31, HBA 4, HBD 1, PSA 58.87, QED 0.29
Compound (SMILES): C=CCOc1c(Br)cc(/C=N/Nc2ccc(C(=O)O)cc2)cc1OCC
InChIKey: VHZBDPMZKBVGLS-CIAFOILYSA-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 419.28, ALogP 4.56, HBA 5, HBD 2, PSA 80.15, QED 0.35
Compound (SMILES): CC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)cc1
InChIKey: RNSWRCPMFKAFSC-UXEFFTOFSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.38, ALogP 3.32, HBA 6, HBD 1, PSA 63.02, QED 0.75
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccccn2)cc1
InChIKey: HEHXSQYXUWZJIL-CPNJWEJPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.37, ALogP 2.69, HBA 4, HBD 1, PSA 57.59, QED 0.66
Compound (SMILES): C/C(=N\Nc1ccc(C(=O)O)cc1)c1nc2ccccc2n1C
InChIKey: OUTUVHKPTSVOEZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.34, ALogP 3.11, HBA 5, HBD 2, PSA 79.51, QED 0.57
Compound (SMILES): COc1ccc(Cc2nnc(N/N=C/c3ccccc3O)nc2O)cc1OC
InChIKey: HNDKVDKUPQTCKF-RGVLZGJSSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.39, ALogP 2.34, HBA 9, HBD 3, PSA 121.98, QED 0.42
Compound (SMILES): COc1ccccc1NCC(=O)N/N=C/c1sccc1C
InChIKey: FUSRMUJJVVQNJQ-RQZCQDPDSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.39, ALogP 2.63, HBA 5, HBD 2, PSA 62.72, QED 0.64
Compound (SMILES): O=C(/C=C(\O)c1ccccc1)C(=O)NNC(=O)c1ccccc1
InChIKey: ITLWLZXCJOTNDS-KAMYIIQDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.31, ALogP 1.62, HBA 4, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccc1O
InChIKey: LIEJKIRUKKNCHF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.38, ALogP 2.96, HBA 5, HBD 2, PSA 79.51, QED 0.57
Compound (SMILES): O=C(/C(=N\Nc1ccccc1)Sc1nnnn1-c1ccccc1)c1ccccc1
InChIKey: SVJGPVYWSQHLHX-BSYVCWPDSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.47, ALogP 4.06, HBA 8, HBD 1, PSA 85.06, QED 0.17
Compound (SMILES): COC(=O)Cn1cc(/C=N/NC(=O)c2ccc(C#N)cc2F)c2ccccc21
InChIKey: ZWAMMXJTFVMUQE-AUEPDCJTSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.36, ALogP 2.59, HBA 6, HBD 1, PSA 96.48, QED 0.42
Compound (SMILES): CCOc1ccc2ccccc2c1/C=N/n1cncn1
InChIKey: QBJDQXYILXJKBC-RQZCQDPDSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.3, ALogP 2.71, HBA 5, HBD 0, PSA 52.3, QED 0.68
Compound (SMILES): CCCC(=O)N/N=C1\CS(=O)(=O)N(C)c2ccsc21
InChIKey: LJNBBKASNFOQDL-XYOKQWHBSA-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 301.39, ALogP 1.15, HBA 5, HBD 1, PSA 78.84, QED 0.85
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc(-c3cccn3C)[nH]n2)c1O
InChIKey: YOJIHZDMXCCNAY-VCHYOVAHSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 339.36, ALogP 1.89, HBA 6, HBD 3, PSA 104.53, QED 0.49
Compound (SMILES): C/C(=N\OC(=O)c1ccc(Br)cc1)c1ccccn1
InChIKey: MCKJRILDSVIIPC-LICLKQGHSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Luminescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID2599, AID434973, AID434986, AID489001]
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 319.16, ALogP 3.43, HBA 4, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): CC(/C=C/c1ccccc1F)=N\NC(=O)C(C)C
InChIKey: VMTZTRXWSQQMST-CEKJNPHKSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 248.3, ALogP 2.99, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2ccc(C)s2)nc2ccccc12)c1cccnc1
InChIKey: HFDRWXSCERROIK-MFKUBSTISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.48, ALogP 4.82, HBA 5, HBD 1, PSA 67.24, QED 0.4
Compound (SMILES): C/C(CC(=O)N1CCN(C=O)CC1)=N\NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: XSISQITYVNJWEA-SFQUDFHCSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 24730 nM (pChEMBL 4.610000133514404)
Descriptors: MW 361.36, ALogP 0.39, HBA 6, HBD 1, PSA 125.22, QED 0.34
Compound (SMILES): COc1cc(/C=N/NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc(OC)c1O
InChIKey: MMEDGIAZSUPTNQ-HASMNMLKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.47, ALogP 3.24, HBA 8, HBD 3, PSA 152.39, QED 0.18
Compound (SMILES): C/C(=N\NC(=O)c1ccoc1C)c1ccccc1
InChIKey: XXDOALYLCLZHBY-XNTDXEJSSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.28, ALogP 2.74, HBA 3, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): S=C(N/N=C/c1ccccc1Cl)Nc1ccccc1
InChIKey: RZHZSGICBDFBBE-MHWRWJLKSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.79, ALogP 3.66, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cccc(OC(=O)c2cccc(Br)c2)c1)c1ccncc1
InChIKey: JDYPNLSNVMKDSV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.25, ALogP 3.83, HBA 5, HBD 1, PSA 80.65, QED 0.29
Compound (SMILES): Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/n1cnnc1
InChIKey: FWQIZZQZBKRFBY-AERZKKPOSA-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 354.72, ALogP 3.33, HBA 6, HBD 0, PSA 60.89, QED 0.68
Compound (SMILES): COC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2C1c1ccccn1
InChIKey: UJPRDAUKHNVEHP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.4, ALogP 3.7, HBA 5, HBD 1, PSA 71.78, QED 0.84
Compound (SMILES): Cc1ccc(/C=c2\sc3n(c2=O)CN(c2cccc(Br)c2)CN=3)o1
InChIKey: JUGPCVKEHLTNGN-NVNXTCNLSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.29, ALogP 2.46, HBA 6, HBD 0, PSA 50.74, QED 0.66
Compound (SMILES): Oc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c(O)c1
InChIKey: DDGSJRFLFFVFST-DJKKODMXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.74, ALogP 3.75, HBA 5, HBD 3, PSA 77.74, QED 0.51
Compound (SMILES): N#C/C(=N\O)c1nc(-c2ccccc2)cs1
InChIKey: LFKRLVXIDDBPMG-NTEUORMPSA-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 229.26, ALogP 2.51, HBA 5, HBD 1, PSA 69.27, QED 0.49
Compound (SMILES): CCOC(=O)C(CC)/C(C)=N/NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: SAABJYNYSFWSLM-MHWRWJLKSA-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 321.33, ALogP 2.29, HBA 6, HBD 1, PSA 110.9, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(/N=C/C=C(/O)c2cccc3ccccc23)c(Br)c1
InChIKey: SKZVDQQBQYFUBO-WOEXBRBNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.23, ALogP 5.81, HBA 4, HBD 1, PSA 75.73, QED 0.26
Compound (SMILES): FC(F)(F)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UCWWPUJMPSQTMM-OEAKJJBVSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 347.38, ALogP 3.86, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: PALYVALMLWDKET-RIYZIHGNSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 289.32, ALogP 2.73, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): Cn1cc(C(=O)N/N=C/c2cccs2)c2ccccc21
InChIKey: IPCVPJRZGKXKLR-CXUHLZMHSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 283.36, ALogP 3, HBA 4, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccc3c(c2)OCO3)=C(O)C1
InChIKey: XUUKAQMMBQGWIN-CAOOACKPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.32, ALogP 3.32, HBA 5, HBD 1, PSA 68.12, QED 0.85
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/O)ccc1Oc1cccc(Cl)c1
InChIKey: GEDYBAGAJFJMGV-OVCLIPMQSA-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 292.68, ALogP 3.85, HBA 5, HBD 1, PSA 84.96, QED 0.4
Compound (SMILES): C/C(=N\NC(=S)Nc1ccc(C)cc1)c1cc2ccccc2o1.CN(C)C=O
InChIKey: OKHBHMWTWWWVOY-UNUAAEKOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.52
Compound (SMILES): C=CCOc1ccc(/C=N/n2cncn2)cc1OC
InChIKey: VFWZHMBQZUOQHR-OVCLIPMQSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.28, ALogP 1.73, HBA 6, HBD 0, PSA 61.53, QED 0.58
Compound (SMILES): O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2ccccc2c1
InChIKey: KQPRMKGVPLRLSE-UDWIEESQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.35, ALogP 3.74, HBA 5, HBD 1, PSA 93.83, QED 0.42
Compound (SMILES): Fc1ccc(N/N=C2/CCSc3sccc32)c(F)c1
InChIKey: XGSSHFUSSWLWTF-WJDWOHSUSA-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 296.37, ALogP 4.34, HBA 4, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2cc(Cl)ccc2O)o1
InChIKey: JQZACSJTVRZTBZ-SCDVKCJHSA-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 438.23, ALogP 3.52, HBA 8, HBD 2, PSA 135.79, QED 0.34
Compound (SMILES): CCOc1ccc(/C=N/n2nnnc2N)cc1O
InChIKey: FBUPUTUNMNFNGW-WUXMJOGZSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 248.25, ALogP 0.24, HBA 8, HBD 2, PSA 111.44, QED 0.75
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccc(N(C)C)c2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: IGIJYSJRSGLAGQ-DHRITJCHSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 448.48, ALogP 3.32, HBA 6, HBD 3, PSA 124.23, QED 0.38
Compound (SMILES): CCOc1cc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)ccc1O
InChIKey: XQGWLSVQRZHGEV-HMAPJEAMSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  46500 nM (pChEMBL 4.333000183105469)
Descriptors: MW 369.42, ALogP 1.99, HBA 5, HBD 3, PSA 100.02, QED 0.36
Compound (SMILES): CCCCO/C(O)=C1\C(C)=Nc2nnnn2C1c1ccccc1Cl
InChIKey: JNJLIVHWDXIUFQ-FYWRMAATSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 347.81, ALogP 3.61, HBA 7, HBD 1, PSA 85.42, QED 0.66
Compound (SMILES): COc1cc(/C=N/NC(=S)NCCN2CCOCC2)ccc1O
InChIKey: YKMFALQGVCDXMM-GZTJUZNOSA-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 338.43, ALogP 0.53, HBA 6, HBD 3, PSA 78.35, QED 0.4
Compound (SMILES): Sc1nc(-c2ccccc2)cn1/N=C/c1cccs1
InChIKey: IEXVIZYMDZIMLI-OQLLNIDSSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 285.4, ALogP 3.78, HBA 5, HBD 1, PSA 30.18, QED 0.58
Compound (SMILES): O=C(Cn1cc(/C=N/NC(=O)c2cccc3ccccc23)c2ccccc21)Nc1ccc(F)cc1
InChIKey: HZGDYIQILFAGEA-OKCVXOCRSA-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 464.5, ALogP 5.34, HBA 4, HBD 2, PSA 75.49, QED 0.26
Compound (SMILES): O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1cccs1
InChIKey: PCAVFRFGCNGWOJ-FXBPSFAMSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 51670 nM (pChEMBL 4.289999961853027)
Descriptors: MW 398.29, ALogP 4.36, HBA 3, HBD 0, PSA 45.03, QED 0.72
Compound (SMILES): Cc1snc(S(=O)(=O)/C(C#N)=N/Nc2cccc(C(F)(F)F)c2)c1C#N
InChIKey: LSRXUJYKGSBXMB-CIAFOILYSA-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 399.38, ALogP 3.06, HBA 8, HBD 1, PSA 119, QED 0.48
Compound (SMILES): COc1ccc(CNC(=O)C/C(C)=N/NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: LVPGJKWKLXNFSQ-MFKUBSTISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.52, ALogP 3.41, HBA 4, HBD 2, PSA 79.79, QED 0.55
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=N/NC(N)=S)ccc21
InChIKey: BMJIYMLVPQNBMA-AWNIVKPZSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.33, ALogP 0.04, HBA 5, HBD 2, PSA 77.34, QED 0.46
Compound (SMILES): CC(C)c1c(C(=O)N/N=C/c2cccc(OCc3ccc(F)cc3)c2)nnn1-c1nonc1N
InChIKey: AOOWQBCKKYBQGC-OPEKNORGSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 2105 nM (pChEMBL 5.679999828338623)
Descriptors: MW 464.46, ALogP 2.84, HBA 10, HBD 2, PSA 146.34, QED 0.3
Compound (SMILES): CCOC(=O)N/N=C/c1c(C)nn(-c2ccccc2Cl)c1Cl
InChIKey: WMDJBMOPWXYAEA-CAOOACKPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 341.2, ALogP 3.57, HBA 5, HBD 1, PSA 68.51, QED 0.68
Compound (SMILES): CC(=C/c1ccccc1)/C=N/NC(=O)c1cnccn1
InChIKey: PSYVCDUKYHYIAD-QHSPSIEVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 266.3, ALogP 2.3, HBA 4, HBD 1, PSA 67.24, QED 0.68
Compound (SMILES): CC/C(C)=N\NC(=O)CNC(=O)c1ccc(Cl)cc1Cl
InChIKey: WSQZTYYGEKZULK-IUXPMGMMSA-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 316.19, ALogP 2.63, HBA 3, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccc2cccc(OCc3ccccc3)c2n1)c1ccc(Br)cc1
InChIKey: PLKZSXWYWHHJJF-CVKSISIWSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 460.33, ALogP 5.34, HBA 4, HBD 1, PSA 63.58, QED 0.31
Compound (SMILES): C/C(=N\NC(=O)c1ccccn1)C12CC3CC(CC(C3)C1)C2
InChIKey: XNAIVAYHKQNNEP-UDWIEESQSA-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 297.4, ALogP 3.4, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): Cc1ccc(-c2cs/c(=N\c3cccnc3)n2CCCn2ccnc2)cc1C
InChIKey: MPCUQHIXOGXGKI-LVWGJNHUSA-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 389.53, ALogP 4.75, HBA 6, HBD 0, PSA 48, QED 0.48
Compound (SMILES): COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)cc(OC)c1OC
InChIKey: KOYGLTLBUXYMNL-AFUMVMLFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.53, ALogP 3.89, HBA 11, HBD 2, PSA 120.6, QED 0.27
Compound (SMILES): CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OC)cc3)nnn2-c2nonc2N)cc1
InChIKey: NKWPBRYGMGISJO-FSJBWODESA-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 448.44, ALogP 2.07, HBA 11, HBD 2, PSA 155.57, QED 0.3
Compound (SMILES): CCNC(=S)N/N=C/c1cc(Br)cc(Br)c1OC
InChIKey: HMRIGSYVGFSWIH-GIDUJCDVSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.12, ALogP 3.04, HBA 3, HBD 2, PSA 45.65, QED 0.47
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cccc(F)c2)cc1.O=S(=O)(O)O
InChIKey: NVZUMAIXPLCDQJ-QOVZSLTQSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.25, ALogP 2.97, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): CCCC/C(=N\c1ccc(N)cc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIKey: LSOXQELUAOQYEX-HZHRSRAPSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.47, ALogP 4.13, HBA 6, HBD 2, PSA 101.98, QED 0.44
Compound (SMILES): CC/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: VGGCOZIFLBHMBZ-BWJHVJOTSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.35, ALogP 1.78, HBA 7, HBD 3, PSA 90.34, QED 0.59
Compound (SMILES): N#C/C(=C(\O)c1ccco1)c1ccccn1
InChIKey: JWQXPSXKAAAUQN-FMIVXFBMSA-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 212.21, ALogP 2.62, HBA 4, HBD 1, PSA 70.05, QED 0.61
Compound (SMILES): Cc1ccc2cc(/C=N/NC(=O)c3ccccc3[N+](=O)[O-])c(Cl)nc2c1
InChIKey: LCELLWIDWIMWGM-KEBDBYFISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.78, ALogP 3.87, HBA 5, HBD 1, PSA 97.49, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccc(F)cc3)c2)cc1
InChIKey: AJLDVRUELJEYKQ-ZVHZXABRSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 375.4, ALogP 4.15, HBA 3, HBD 2, PSA 70.56, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(/C=N/NC(=S)NCc3ccco3)o2)c1
InChIKey: VEUOZDDEHGZFKK-YBFXNURJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.39, ALogP 3.45, HBA 6, HBD 2, PSA 105.84, QED 0.3
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1ncnc2ccccc12
InChIKey: JXNAQJYGHQTWQL-JHSYHIFBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.34, ALogP 3.1, HBA 6, HBD 2, PSA 93.65, QED 0.3
Compound (SMILES): Cc1cc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c(C)n1-c1ccccc1
InChIKey: IDGMVEGBYYRCQP-ZVBGSRNCSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.37, ALogP 2.82, HBA 8, HBD 2, PSA 124.26, QED 0.41
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)N=C(C)/C(=C(/O)OC1CCCCC1)C2c1ccc(N(C)C)cc1
InChIKey: PYAFGMDQCGMELX-WEMUOSSPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.61, ALogP 5.08, HBA 7, HBD 1, PSA 88.43, QED 0.36
Compound (SMILES): CCOc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: HGDFCODWMVUDAB-GZTJUZNOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.38, ALogP 2.97, HBA 6, HBD 1, PSA 85.19, QED 0.38
Compound (SMILES): COc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccc(F)cc2Cl)cc1
InChIKey: YVXHVLBOGQOTLO-FSJBWODESA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.91, ALogP 4.66, HBA 4, HBD 2, PSA 50.58, QED 0.35
Compound (SMILES): COc1ccc(/C=N/N=C2/SCC(=O)N2Cc2ccccc2)cc1
InChIKey: ATJSODNVWMWSLM-DSTXHIGZSA-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 339.42, ALogP 3.16, HBA 5, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CCC(C)/N=C1/Sc2nc3ccc(C)cc3cc2CN1CCOC
InChIKey: HLINZDDCEAFZGB-FMQUCBEESA-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 343.5, ALogP 4.25, HBA 4, HBD 0, PSA 37.72, QED 0.81
Compound (SMILES): C=CC/N=C/c1sc2ccc(OCC)cc2c1O
InChIKey: QURVTODAYUIBOK-OQLLNIDSSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 261.35, ALogP 3.61, HBA 4, HBD 1, PSA 41.82, QED 0.66
Compound (SMILES): CN(C)c1cccc(C(=O)N/N=C/c2ccccc2F)c1
InChIKey: SYHIEICQBFXOKW-WOJGMQOQSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 285.32, ALogP 2.66, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2ccncc2)c1)c1ccncc1
InChIKey: FELFCHBSXPIIOG-FEZYOMQXSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 372.43, ALogP 3.47, HBA 6, HBD 2, PSA 91.63, QED 0.51
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)ccc1O
InChIKey: KMRZQVQQCMUBDG-ZMOGYAJESA-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 395.43, ALogP 4.1, HBA 5, HBD 2, PSA 75.85, QED 0.49
Compound (SMILES): O=C(N/N=C/C1CCCCC1)c1ccccn1
InChIKey: GUJWAXMUGHECFO-XNTDXEJSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 231.3, ALogP 2.38, HBA 3, HBD 1, PSA 54.35, QED 0.64
Compound (SMILES): O=C1C(/C=C(\O)c2ccccc2)=NCC2c3ccccc3CCN12
InChIKey: AGCREYWPRPCXPY-UNOMPAQXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.38, ALogP 3.17, HBA 3, HBD 1, PSA 52.9, QED 0.86
Compound (SMILES): CSc1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1
InChIKey: QWNRYZYWGOKQJD-OQLLNIDSSA-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 272.38, ALogP 3.26, HBA 5, HBD 1, PSA 50.17, QED 0.53