lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CN1CCOCC1)C(=O)c1ccccc1.Cl
InChIKey: KPPFBGUGWVJHKT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.31, ALogP 1.84, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): Cc1cccc(N(CC(=O)O)CC(=O)O)c1
InChIKey: ZHYMBNLOYMJTPR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 223.23, ALogP 0.97, HBA 3, HBD 2, PSA 77.84, QED 0.78
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JAMBXNGZNZANBX-FUWNPBJGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 533.61, ALogP 5.72, HBA 2, HBD 3, PSA 73.99, QED 0.2
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(Cl)cc2)c1C
InChIKey: OPXJWUMCOASDQH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.86, ALogP 4.44, HBA 4, HBD 1, PSA 59.16, QED 0.47
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)NC3=NCCS3)cc2)n1
InChIKey: HCOBHIDGVNSRNE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.39, ALogP 2.32, HBA 5, HBD 1, PSA 59.28, QED 0.93
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCCCc3ccccc3)CC2)c2cc(C)ccc2O1
InChIKey: IVKLISVHERPTSF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 449.6, ALogP 4.55, HBA 3, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): COC(=O)C1=C2SCC(=O)N2C(N)=C(C#N)C1
InChIKey: NANBGJYQDDUWMN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.27, ALogP 0.04, HBA 6, HBD 1, PSA 96.42, QED 0.66
Compound (SMILES): CCOc1cc(CNc2ccc(N(C)C)cc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: VIQYXKVZEXPLFE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 478.43, ALogP 4.82, HBA 5, HBD 2, PSA 62.83, QED 0.54
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccc(Cl)cc2)c1=O
InChIKey: MYEWLYSADQBCHM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.75, ALogP 2.52, HBA 6, HBD 0, PSA 80.16, QED 0.49
Compound (SMILES): CSc1nc(-c2ccc([N+](=O)[O-])cc2)nc(C(Cl)Cl)n1
InChIKey: SLSBTJGHGLHZFG-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P50591
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that potentiate TRAIL-induced apoptosis in PPC-1 cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1443, AID1447, AID1640]
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 331.18, ALogP 3.64, HBA 6, HBD 0, PSA 81.81, QED 0.37
Compound (SMILES): CCOc1ccc(C(=O)CCNC(Cc2c[nH]cn2)C(=O)O)cc1
InChIKey: YTKPNVITJRTREB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 331.37, ALogP 1.67, HBA 5, HBD 3, PSA 104.31, QED 0.57
Compound (SMILES): Fc1ccc(-c2nnc(Cc3nnc(-c4ccc(F)cc4)o3)o2)cc1
InChIKey: KDUNJPRDUFMZBG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 340.29, ALogP 3.66, HBA 6, HBD 0, PSA 77.84, QED 0.56
Compound (SMILES): CC1CCN(c2ccc(C(=O)NCCc3ccccc3)cn2)CC1
InChIKey: SGOGXMBPRJTMNR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.44, ALogP 3.29, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): COCCn1c(-c2ccc(OC)cc2)nc2ccccc21
InChIKey: AJMBTHJIFVTTJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.34, ALogP 3.36, HBA 4, HBD 0, PSA 36.28, QED 0.72
Compound (SMILES): COc1ccc(OC)c(-n2c(C)nc3cc(C(=O)O)ccc32)c1
InChIKey: IZSCIPWVUBIODT-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.33, ALogP 3.05, HBA 5, HBD 1, PSA 73.58, QED 0.8
Compound (SMILES): O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12
InChIKey: SFKVLPYGFDNYCG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.8, ALogP 1, HBA 5, HBD 2, PSA 95.94, QED 0.75
Compound (SMILES): COc1cccc(OC)c1OCCCCN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: PFTURDGMEZZTGB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.53, ALogP 4.82, HBA 4, HBD 0, PSA 30.93, QED 0.55
Compound (SMILES): CC1CN(CC(O)COC(c2ccccc2)c2ccccc2)CC(C)O1
InChIKey: SHNRXNHLXFMKGQ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 355.48, ALogP 3.26, HBA 4, HBD 1, PSA 41.93, QED 0.83
Compound (SMILES): Cc1ccc(N=C(S)N2CCN(C(=O)c3ccccc3)CC2)c(C)c1
InChIKey: AUOUNAZCYPRIAZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.49, ALogP 3.68, HBA 2, HBD 1, PSA 35.91, QED 0.51
Compound (SMILES): COc1cccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIKey: LZVAZNOABVZUAT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.47, ALogP 4.9, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): O=C(CCc1nc(O)c2ccccc2n1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: XTBQWZZCFCOMSY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.53, ALogP 1.34, HBA 8, HBD 1, PSA 130, QED 0.5
Compound (SMILES): COc1ccc(-c2csc3nc(-c4cccnc4)nc(N4CCC(C(N)=O)CC4)c23)cc1OC
InChIKey: AZSLUWFPSBRGMJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.57, ALogP 4.14, HBA 8, HBD 1, PSA 103.46, QED 0.45
Compound (SMILES): CC(C)CCNc1nc2c(cc1C#N)COC(C)(C)C2
InChIKey: QKHPWRLFCMGPBM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.38, ALogP 3.26, HBA 4, HBD 1, PSA 57.94, QED 0.91
Compound (SMILES): O=C(NC1CCCCC1)c1cc(-c2ccccc2)on1
InChIKey: WWKIRQBDBNKDSK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Dose Response Cell-Based Assay for Agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 373, 439 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.33, ALogP 3.4, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CC(C)CCOc1ncnc2c1sc1nc3c(cc12)CSC(C)(C)C3
InChIKey: QNCIZHGCKBHKOZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.55, ALogP 5.23, HBA 6, HBD 0, PSA 47.9, QED 0.63
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2
InChIKey: KRPHWRKCUPGWEH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 540.69, ALogP 5.22, HBA 5, HBD 1, PSA 82.61, QED 0.36
Compound (SMILES): CC12CN3CC(C)(CN(C1)C31C(=O)N(Cc3ccccc3)c3ccccc31)C2=O
InChIKey: DWJDGOVIFATAQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.48, ALogP 2.61, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)nc(CCNC(C)=O)n3C)cc1
InChIKey: SAENLIFBPFZBDZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.42, ALogP 2.51, HBA 5, HBD 2, PSA 85.25, QED 0.7
Compound (SMILES): Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)o1
InChIKey: RNSHKSVEKQRCTC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.84, ALogP 1.98, HBA 8, HBD 1, PSA 148.54, QED 0.56
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1Cc1ccccc1Cl
InChIKey: OCSOJUHXYHYEKJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.55, ALogP 3.25, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ncccc24)C3=O)cc1C
InChIKey: BJXFVVVZAKOCJZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.48, ALogP 4.69, HBA 6, HBD 0, PSA 93.64, QED 0.24
Compound (SMILES): CC(=O)NCCC(=O)N1CCc2c([nH]c3ccccc23)C1c1cccc(C)c1
InChIKey: OIRWIFYRSKBEKS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 2496 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.47, ALogP 3.48, HBA 2, HBD 2, PSA 65.2, QED 0.73
Compound (SMILES): Cc1cc(C)n(-c2ccc3cccc(NS(C)(=O)=O)c3n2)n1
InChIKey: YVJYHMAMNYGITG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.39, ALogP 2.41, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): O=C(NNc1cc(Cl)ccc1Cl)c1c(F)cccc1Cl
InChIKey: MSRYJJRXVYYSKE-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.58, ALogP 4.54, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2C1c1ccc(Cl)cc1
InChIKey: IPQWVKCFKOWFSG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.84, ALogP 4.58, HBA 4, HBD 0, PSA 55.73, QED 0.73
Compound (SMILES): CCc1c(C)sc2c1CCN(C(=O)Nc1cc(OC)c(OC)c(OC)c1)C2c1ccccc1
InChIKey: RATOBWZECYNTDQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.6, ALogP 5.82, HBA 5, HBD 1, PSA 60.03, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(CC(C)(C)C)nc2n(C)c1=O
InChIKey: CMJURRQJKUTAPF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.52, ALogP 0.57, HBA 9, HBD 0, PSA 99.32, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: MDOIWDGFTNOZGG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.5, ALogP 3.12, HBA 7, HBD 2, PSA 133.38, QED 0.38
Compound (SMILES): C=CCOC(=O)C1=C[C@H](c2ccc(Br)cc2)[C@@H](CCCO)[C@H](OCC)O1
InChIKey: JHFAUQKVWXNDDP-MBOZVWFJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.32, ALogP 3.93, HBA 5, HBD 1, PSA 64.99, QED 0.48
Compound (SMILES): CCOC(=O)C1CCN(Cc2cc(=O)oc3c(C)c(C)ccc23)CC1
InChIKey: QYEWEQCYQIUCTR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.42, ALogP 3.18, HBA 5, HBD 0, PSA 59.75, QED 0.63
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)NCc1ccccc1Cl)c1ccc(C(C)C)cc1
InChIKey: KWAZGUWDNFGGIC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.01, ALogP 4.32, HBA 4, HBD 2, PSA 95.16, QED 0.51
Compound (SMILES): CCOc1ccc2nc(C)cc(Nc3ccccc3OCC)c2c1
InChIKey: RUVZWLMULPYKEW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.41, ALogP 5.08, HBA 4, HBD 1, PSA 43.38, QED 0.69
Compound (SMILES): CNc1nc(S)nc2ccccc12
InChIKey: LKPDAYQNHFAZDW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 191.26, ALogP 1.96, HBA 4, HBD 2, PSA 37.81, QED 0.53
Compound (SMILES): COc1ccc(NC(S)=NCc2cccs2)cc1
InChIKey: UOJOTAZXNLWDSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.4, ALogP 3.65, HBA 3, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): COc1ccc(NCc2ccc(OC)c(OC)c2)cc1
InChIKey: LCTVDNZJKCOONX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 273.33, ALogP 3.32, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): CN(C)c1ccc(C2OC(=O)C(C)(C)C(=O)C2(C)C)cc1
InChIKey: OCOKRJHSLFKSCE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.38, ALogP 2.97, HBA 4, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): Cc1ccccc1N1C(=O)c2cc(S(=O)ON)c(Cl)cc2N[C@H]1C
InChIKey: RECBNDOXLFOHMR-URGTUCKKSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.84, ALogP 2.98, HBA 5, HBD 2, PSA 84.66, QED 0.82
Compound (SMILES): COc1cc(OC)cc(C(=O)NCCOc2ccccc2)c1
InChIKey: JIEDBENFDWOMAB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.34, ALogP 2.51, HBA 4, HBD 1, PSA 56.79, QED 0.8
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCc4ccc(OC)c(OC)c4)oc3nc2c1
InChIKey: JAXFPZBEYWWXQW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.44, ALogP 3.98, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)ccc1=O)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: ABCRGCJZNLYEJF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.54, ALogP 1.84, HBA 6, HBD 1, PSA 70.47, QED 0.59
Compound (SMILES): COc1cccc2cc(C(C)=O)oc12
InChIKey: MUUMFANQVPWPFY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 190.2, ALogP 2.64, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1cccc(C)c1C
InChIKey: RHCKQOQKLQGVDH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.21, ALogP 4.33, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cc1ccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc2c1C
InChIKey: NUJXVMRLMSLQGQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 459.64, ALogP 4.06, HBA 6, HBD 0, PSA 70.58, QED 0.48
Compound (SMILES): CCCN1C(=O)C(O)(c2c(C)[nH]c3ccccc23)c2ccccc21
InChIKey: NGJKYDCMESZUJS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.39, ALogP 3.47, HBA 2, HBD 2, PSA 56.33, QED 0.78
Compound (SMILES): CCCCOC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: VDXRBMQGNOBXBK-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 315.37, ALogP 3.18, HBA 4, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NCCC(C)C
InChIKey: QEIWPRYLPCFLCD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.4, ALogP 2.96, HBA 3, HBD 2, PSA 67.01, QED 0.89
Compound (SMILES): CCOc1ccc(N2C(=O)S/C(=C\c3cccn3C)C2=O)cc1
InChIKey: RLDCRKMZGGMHIS-PTNGSMBKSA-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 328.39, ALogP 3.66, HBA 5, HBD 0, PSA 51.54, QED 0.8
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1ccccc1F
InChIKey: KSEWVNUTKZLBHA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.28, ALogP 1.91, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(N2CCCC2)cc1
InChIKey: PPICKBJUGOIFSD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.34, ALogP 2.48, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): Cc1cccn2cc(CSc3ccccc3N)nc12
InChIKey: PECWQCZPGPYYJD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.37, ALogP 3.52, HBA 4, HBD 1, PSA 43.32, QED 0.58
Compound (SMILES): Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: MZDIDJBTSUNVDE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 201.23, ALogP 0.92, HBA 4, HBD 1, PSA 60.91, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2)cc1
InChIKey: AWTWTIORPRUFFN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.4, ALogP 1.7, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): CCCN1C(=O)/C(=C/c2nc(O)c3ccccc3n2)c2cc(C)ccc21
InChIKey: FHTFYXCGVTXQCJ-FOWTUZBSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.4, ALogP 3.94, HBA 4, HBD 1, PSA 66.32, QED 0.73
Compound (SMILES): CN1C(=O)C(O)(CC(=O)c2ccc(F)cc2)c2cc(Br)ccc21
InChIKey: ULILGZBLPQJJEV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.2, ALogP 3.03, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NCCc1ccc2c(c1)OCCO2
InChIKey: MWQHLMAQQRXYKA-XBXARRHUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.36, ALogP 2.97, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): COc1cccc(C2C(C(=O)C(C)(C)C)N3C=C(C#N)C=CC3C23C(=O)c2ccccc2C3=O)c1OC
InChIKey: UATADZYKUJRVTI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 496.56, ALogP 4.5, HBA 7, HBD 0, PSA 96.7, QED 0.58
Compound (SMILES): CC1(C(=O)O)CCC(C(=O)NC2CCCCC2)C1(C)C
InChIKey: WJKKPHPXUYORRB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 281.4, ALogP 2.96, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC1(C)CC(N=C(S)NCc2ccc3c(c2)OCO3)CC(C)(C)N1
InChIKey: OTEGACFAWMCDTE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.5, ALogP 3.1, HBA 4, HBD 3, PSA 54.88, QED 0.45
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NC(=O)OCC[N+](C)(C)C.[I-]
InChIKey: ZMYRVELYMIEVJG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.41, ALogP 2.53, HBA 2, HBD 2, PSA 54.12, QED 0.81
Compound (SMILES): Cc1ccccc1-c1nnc(-c2ccccc2C)o1
InChIKey: PMGVHHSGIQBGCK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 250.3, ALogP 4.02, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)Cc2ccc(F)cc2)s1)c1ccccc1F
InChIKey: PTDBTWDGSVZLRV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.41, ALogP 3.04, HBA 6, HBD 1, PSA 89.02, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)cc1
InChIKey: UAPMDEJNFZEEHA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.46, ALogP 4.32, HBA 7, HBD 1, PSA 102.41, QED 0.52
Compound (SMILES): Cc1nc(-c2ccncc2)sc1C(=O)Nc1ccc(Br)cc1
InChIKey: FMMTWTBXGBHVFS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.26, ALogP 4.53, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): COc1ccc(-n2c(CC3C(=O)N(C)c4ccc(C)cc43)nc3ccccc3c2=O)cc1
InChIKey: JWDCTVNGKBZVNC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.49, ALogP 4.01, HBA 5, HBD 0, PSA 64.43, QED 0.5
Compound (SMILES): O=C(NCc1cccs1)c1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn12
InChIKey: KYCIZRSCCJTXHJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 407.5, ALogP 5.35, HBA 5, HBD 1, PSA 46.4, QED 0.44
Compound (SMILES): Cc1c(C(=O)N(C)C)sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C#N
InChIKey: FHSJQVNPEAYVHV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 403.38, ALogP 2.7, HBA 8, HBD 1, PSA 159.48, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1C
InChIKey: QIGHPDZFUPMPPA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.45, ALogP 3.22, HBA 6, HBD 1, PSA 72.7, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1OC
InChIKey: UCGWYUCXCIKLGA-KAZNXQFFSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 442.54, ALogP 2.86, HBA 5, HBD 0, PSA 76.15, QED 0.62
Compound (SMILES): Cc1ccc(Nc2c3c(nc4ccccc24)CCC3)cc1.Cl
InChIKey: KNNJUGTZNZGYCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.37, ALogP 4.78, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): COc1ccc(C)cc1NC(=O)Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21
InChIKey: MYVACAOCAONQSI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 482.99, ALogP 5.22, HBA 5, HBD 1, PSA 77.4, QED 0.39
Compound (SMILES): CC(C)N=C(S)Nc1ccc2[nH]c(O)nc2c1
InChIKey: YMKVJNWYQVZJDL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 250.33, ALogP 2.37, HBA 3, HBD 4, PSA 73.3, QED 0.38
Compound (SMILES): Cn1c(CNC(=O)OC(C)(C)C)nnc1SCc1c(Cl)cccc1Cl
InChIKey: WSQJYTZKZKRLBS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.34, ALogP 4.44, HBA 6, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): O=c1cc(O)n(-c2ccc(F)cc2)c(=S)[nH]1
InChIKey: GTNLEPDQNQCYFW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.24, ALogP 1.74, HBA 4, HBD 2, PSA 58.02, QED 0.74
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2c(c1Cl)NC(c1ccco1)CC2C(F)(F)F
InChIKey: ZDWRHOKEIRJQTH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.93, ALogP 5.74, HBA 5, HBD 2, PSA 72.09, QED 0.58
Compound (SMILES): CCOC(=O)c1cc(OC(=O)c2cccnc2)n(-c2ccccc2)n1
InChIKey: PZZQOXHKQFKWET-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.34, ALogP 2.66, HBA 7, HBD 0, PSA 83.31, QED 0.67
Compound (SMILES): COc1ccc(-c2[nH]nc3c2C(c2ccc(OC)c(OC)c2)N(c2ccccc2)C3=O)cc1
InChIKey: VJDDYLRGUUCFEM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 7799 nM (pChEMBL 5.110000133514404)
Descriptors: MW 441.49, ALogP 4.85, HBA 5, HBD 1, PSA 76.68, QED 0.46
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(OC(F)F)cc1
InChIKey: HJLVVPXYRWXDKO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.18, ALogP 1.72, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1nc[nH]n1
InChIKey: FIJAKGILZZNRAL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.22, ALogP 2.88, HBA 4, HBD 2, PSA 79.9, QED 0.89
Compound (SMILES): CC[C@H](C(=O)c1cccs1)C(O)(C(F)(F)F)C(F)(F)F
InChIKey: NYGZGAZDWNXLMT-ZCFIWIBFSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.25, ALogP 3.81, HBA 3, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(C)cc1
InChIKey: JILGKFNICBEHQQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.43, ALogP 4.19, HBA 6, HBD 0, PSA 73.31, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)CCSc2nc(C)cc(C)c2C#N)cc1
InChIKey: ABSLNFJKZQBBAX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.48, ALogP 3.44, HBA 5, HBD 0, PSA 70.82, QED 0.78
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)c1
InChIKey: SAEXAGLOSRZIEY-UHFFFAOYSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.4, ALogP 5.38, HBA 4, HBD 1, PSA 71.82, QED 0.4