lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C2=NN=C(c3ccncc3)c3ccc4ccccc4c3N2)cc1
InChIKey: PXVSWMUZYURFDX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.44, ALogP 5.17, HBA 4, HBD 1, PSA 49.64, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCc3ccc(F)cc3)c(C)c2c1
InChIKey: PRAXYKUIMILDGN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3180 nM (pChEMBL 5.498000144958496)
Descriptors: MW 418.49, ALogP 3.84, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)c2csc(Cc3ccc(OC)cc3)n2)cc1
InChIKey: ZYKZQSHCSKHOGN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.46, ALogP 3.68, HBA 5, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): CC1CC(C)CN(c2ncc3c(n2)CC(c2ccc(Cl)cc2)CC3=O)C1
InChIKey: ROWKXAAHFUHOGZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.9, ALogP 4.53, HBA 4, HBD 0, PSA 46.09, QED 0.78
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2ccccn2)cn1
InChIKey: PSTPXKMQLYFSBH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.32, ALogP 2.47, HBA 4, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): CCC(C)NCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CNC(C)CC)ccc3o2)cc1
InChIKey: QUJPHEWRQFVCKY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.57, ALogP 4.15, HBA 6, HBD 4, PSA 108.29, QED 0.35
Compound (SMILES): COc1ccc(CCN=C(S)Nc2cccc(C)c2C)cc1
InChIKey: LSJZUANNPWNIDE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 314.45, ALogP 4.25, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): C/C=C/OC(=O)NC(c1ccccc1)[C@]1(C(C)=O)CCOC1=O
InChIKey: UHRZWGDCPVQLDX-XRPYIRPDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 317.34, ALogP 2.51, HBA 5, HBD 1, PSA 81.7, QED 0.51
Compound (SMILES): OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1cccc(F)c1)CC2
InChIKey: ORZUIMGMXAQGPX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.46, ALogP 4.42, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): c1ccc2cc(Sc3ncnc4c3oc3ccccc34)ccc2c1
InChIKey: IPTYCPZMKHBHIV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.4, ALogP 5.68, HBA 4, HBD 0, PSA 38.92, QED 0.39
Compound (SMILES): Brc1ccc(N=Nc2ccc3ccccc3n2)cc1
InChIKey: JHSZMQCXWKUICJ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 312.17, ALogP 5.41, HBA 3, HBD 0, PSA 37.61, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)C(=O)NCCC3=CCCCC3)o2)c1
InChIKey: WCWGYAQXDCTPMH-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 492.67, ALogP 4.25, HBA 7, HBD 1, PSA 105.4, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3cccs3)nc2c1
InChIKey: NGHHXSPOPRWEDX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.32, ALogP 3.25, HBA 3, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1C
InChIKey: JJIPSKLBDFAHCU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.52, ALogP 3.4, HBA 4, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): COc1cccc(NC(=O)NCCC2=CCCCC2)c1
InChIKey: BRGBTVDCZXMMDN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.36, ALogP 3.71, HBA 2, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): C=CCNS(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12
InChIKey: MMAUKFZTQYVEGH-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.33, ALogP 1.71, HBA 4, HBD 3, PSA 103.7, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: ONHSGWNKFCGCRQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.49, ALogP 2.18, HBA 7, HBD 0, PSA 65.06, QED 0.49
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNCc2cc(Cl)ccc2OCc2ccccc2)cc1
InChIKey: DDZHRGKWJVRLDB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.96, ALogP 3.9, HBA 4, HBD 2, PSA 81.42, QED 0.5
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)C1c1cccs1
InChIKey: COYYGSONNSZEKI-DTQAZKPQSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 332.45, ALogP 4.38, HBA 6, HBD 1, PSA 65.61, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: XQZKUJWYZBTCEI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.36, ALogP 1.58, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): CCC[C@@H](CN[C@@H](CNC)[C@H](C)CC)NCC1CCC(C(C)(C)C)CC1
InChIKey: HRJAFSMLTYZGNF-XGQIVCTBSA-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 367.67, ALogP 4.82, HBA 3, HBD 3, PSA 36.09, QED 0.46
Compound (SMILES): Cc1ccc(-c2n[nH]c(Nc3ccccc3)n2)cc1
InChIKey: INDCVHFFYIEZRU-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 250.31, ALogP 3.52, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): Cc1ccc2cc(CN(C(=O)c3ccncc3)C(C)C)c(O)nc2c1
InChIKey: QYJVCMLMINQANH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.41, ALogP 3.69, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): Oc1nc2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCCCCC1)OCCO3
InChIKey: XXLFWQIECRDDGJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.54, ALogP 2.84, HBA 10, HBD 1, PSA 107.65, QED 0.61
Compound (SMILES): CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCc2ccco2)CC1
InChIKey: FWTKAUCLSZBZRI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.61, ALogP 3.95, HBA 5, HBD 1, PSA 91.98, QED 0.69
Compound (SMILES): Cl.OC(COCc1ccccc1)CN1CCN(c2ccccc2F)CC1
InChIKey: QWVLPCXMGKPOJM-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 344.43, ALogP 2.53, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): O=C(/C=C/c1c(F)cccc1Cl)c1ccc(F)cc1
InChIKey: IVBDQOVDKGCUHI-CMDGGOBGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.69, ALogP 4.51, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NC1CCCCC1
InChIKey: CRARSBVOULKKGD-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 361.36, ALogP 1.93, HBA 8, HBD 1, PSA 118.39, QED 0.38
Compound (SMILES): CN1CCc2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C#N)c(-c3cccs3)c2C1
InChIKey: BHZFGTAPTFJDMP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 504.56, ALogP 5.3, HBA 7, HBD 1, PSA 78.25, QED 0.46
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/Nc2ccccc2)SC1=S
InChIKey: DVVLESVKJXGQMK-TWGQIWQCSA-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 294.36, ALogP 1.88, HBA 5, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): Fc1ccc(CN=C(S)Nc2ccc(OC(F)F)cc2)cc1
InChIKey: PJQJDLUIIPVZRU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.34, ALogP 4.33, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1
InChIKey: GSBUXFFRWLWPAU-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.41, ALogP 2.8, HBA 4, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)COc1ccc(F)cc1
InChIKey: JJGFZJWPTMPRCJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 357.34, ALogP 3.77, HBA 5, HBD 1, PSA 77.77, QED 0.68
Compound (SMILES): CC(C)c1ccc2occ(CC(=O)Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: CDTWLLTURYCYJU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.36, ALogP 5.76, HBA 2, HBD 1, PSA 42.24, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(SS(=O)(=O)[O-])cc1.[Na+]
InChIKey: XIZVVYFFLKLAFO-UHFFFAOYSA-M
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 261.37, ALogP 2.43, HBA 4, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CCCOc1ccc(CNC(=O)CCCN2C(=O)CSc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: JDNGEUZWNQBNDZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.62, ALogP 4.5, HBA 6, HBD 1, PSA 76.46, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: DTUBOEDCMYLRHB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.42, ALogP 3.37, HBA 5, HBD 1, PSA 81.7, QED 0.76
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1nc2c(s1)CCCCCC2
InChIKey: KQZZGUSOUSXCCD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.31, ALogP 5.21, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): CCCCc1ccc(NC(S)=NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VSULVQPQJGRKBA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.56, ALogP 3.62, HBA 3, HBD 3, PSA 84.55, QED 0.36
Compound (SMILES): O=C(O)C(=O)O.S=C(NCC1CCCO1)N1CCN(Cc2ccccc2)CC1
InChIKey: MWDDMLIOWKNNLU-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.47, ALogP 1.86, HBA 3, HBD 1, PSA 27.74, QED 0.86
Compound (SMILES): Oc1c(C2=CC(C(F)(F)F)=NCCN2)ccc2ccccc12
InChIKey: FJHBYTBPJRKNHU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.29, ALogP 3.49, HBA 3, HBD 2, PSA 44.62, QED 0.85
Compound (SMILES): Cc1[nH]c2ccc(-c3nnc(SCC(=O)c4ccc(F)cc4)o3)cc2c1C
InChIKey: HZARIRXIAHXFOF-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 30570 nM (pChEMBL 4.510000228881836)
Descriptors: MW 381.43, ALogP 4.95, HBA 5, HBD 1, PSA 71.78, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: YLCZOBBTYYBIJG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.46, ALogP 2.45, HBA 8, HBD 1, PSA 105.38, QED 0.53
Compound (SMILES): COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C)CCCC4)o1
InChIKey: DDXJIWNRUUDOEA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.49, ALogP 3.55, HBA 8, HBD 0, PSA 74.33, QED 0.39
Compound (SMILES): Oc1ccc2ccccc2c1/C=N\Cc1c(O)ccc2ccccc12
InChIKey: FQPAVMLGOVHHFR-QRVIBDJDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.38, ALogP 5.02, HBA 3, HBD 2, PSA 52.82, QED 0.52
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: WCKFQTUDRVHYPL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 413.5, ALogP 4.51, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): CCOC(=O)CNC(=O)c1ccc2[nH]c3ccccc3c2c1
InChIKey: UKNGUHZFCZJYAK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.33, ALogP 2.61, HBA 3, HBD 2, PSA 71.19, QED 0.73
Compound (SMILES): CCN(CC)CCN1CCn2c3c(c4cc(C)ccc42)CCCC31.Cl
InChIKey: CINNFKVWCGSBKX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.5, ALogP 3.98, HBA 3, HBD 0, PSA 11.41, QED 0.82
Compound (SMILES): CN(C)c1cccc2cccc(N(C)C)c12
InChIKey: GJFNRSDCSTVPCJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 214.31, ALogP 2.97, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CC(C)CC(OC(=O)c1cccs1)C(=O)NCc1ccco1
InChIKey: LSURROKOUILUCP-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 321.4, ALogP 3.23, HBA 5, HBD 1, PSA 68.54, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C(=O)NCc2cccnc2)cc1
InChIKey: IBNIDWGQJWNAFA-ZVHZXABRSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1199 nM (pChEMBL 5.920000076293945)
Descriptors: MW 539.94, ALogP 6.41, HBA 4, HBD 2, PSA 84.23, QED 0.27
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCCCC3)C2=O)cc1
InChIKey: FGHXHGXNKZPYCG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.35, ALogP 1.81, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CC(C)c1ccccc1NC(=O)COC(=O)CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S
InChIKey: SPUFIZQJQIIKKB-VMIYJPFUSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 494.64, ALogP 5.14, HBA 6, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): CCN(CC)CCOC(=O)c1c(C)oc2ccc(OC)cc12.Cl
InChIKey: HBUSXJWKKRRWFX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.37, ALogP 3.25, HBA 5, HBD 0, PSA 51.91, QED 0.73
Compound (SMILES): CCC(=O)OCCNc1cc(SCCC(=O)OC)c2nonc2c1[N+](=O)[O-]
InChIKey: HMOLAXTWDVFOAS-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 398.4, ALogP 2.15, HBA 11, HBD 1, PSA 146.69, QED 0.21
Compound (SMILES): O=C(COc1ccc2oc(-c3ccco3)cc(=O)c2c1)N1CCCCC1
InChIKey: NRZDWFBQXYFBDG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.37, ALogP 3.44, HBA 5, HBD 0, PSA 72.89, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: MEWBGMHSKOIZCC-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 446.33, ALogP 4.11, HBA 3, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): CCN=C(S)NNC(=O)CCn1c2ccccc2c2ccccc21
InChIKey: VKPBBMIKOBRYCY-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.45, ALogP 3.11, HBA 3, HBD 3, PSA 58.42, QED 0.3
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C1(O)N1CCCCCC1
InChIKey: IJKZPJDBFDPZMA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.31, ALogP 1.57, HBA 5, HBD 2, PSA 95.71, QED 0.64
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)C1CCCC1
InChIKey: LSEFDKWJICNEKP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.38, ALogP 3.26, HBA 2, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): CC(C)CCn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O
InChIKey: XXDGXRKCWRAWRC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.38, ALogP 3.46, HBA 5, HBD 0, PSA 60.92, QED 0.74
Compound (SMILES): CCN(CC)CCCNc1nc2ccccc2[nH]1
InChIKey: CGNYOHLJXUUNOM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.36, ALogP 2.71, HBA 3, HBD 2, PSA 43.95, QED 0.74
Compound (SMILES): N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1N1CCOCC1
InChIKey: AGDPRJJWZBXXSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.19, ALogP 3.27, HBA 6, HBD 0, PSA 71.52, QED 0.84
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2ccccc2Cl)c1C
InChIKey: GIGAZDYKXRAYQI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.77, ALogP 4.88, HBA 4, HBD 1, PSA 66.81, QED 0.65
Compound (SMILES): O=C1C(Cl)=C(NCCc2ccccc2)C(=O)N1CCc1ccccc1
InChIKey: UPRZLVZTSWIZEO-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 354.84, ALogP 2.88, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): COC(=O)C1=C(N)c2ccccc2C1(C#N)c1ccccc1
InChIKey: KFLDWHRPRZSDAU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.32, ALogP 2.35, HBA 4, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): COc1ccc(-n2c(C)nc3c(cnn3-c3ccc(C)c(C)c3)c2=O)cc1
InChIKey: UXMHFOUBZZQKED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 3.51, HBA 6, HBD 0, PSA 61.94, QED 0.56
Compound (SMILES): Cc1ccc(OCCNS(=O)(=O)c2cccs2)cc1
InChIKey: YHYSFZGYCJKJSZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.4, ALogP 2.41, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): Clc1ccc([C@@H](c2ccccc2Cl)C(Cl)Cl)cc1
InChIKey: JWBOIMRXGHLCPP-ZDUSSCGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Cc1cc(-c2ccc3ccccc3c2)n2ncnc2n1
InChIKey: WRLAQUCUZXKUNL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.3, ALogP 3.25, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(C(=O)c3cccn3C)C2)C1
InChIKey: ODZHFURLCXLMOG-QFIPXVFZSA-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 367.49, ALogP 3.16, HBA 4, HBD 0, PSA 37.71, QED 0.83
Compound (SMILES): Clc1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)c(Cl)c1
InChIKey: LWKKAKWVCNQIPT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.3, ALogP 5.12, HBA 6, HBD 0, PSA 52.31, QED 0.63
Compound (SMILES): COc1ccccc1-c1nn2c(=O)cc(C)nc2s1
InChIKey: PZEBZVFVLRMDCS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.32, ALogP 2.14, HBA 6, HBD 0, PSA 56.49, QED 0.72
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(Br)o1
InChIKey: OCGRRRFNXDLIMB-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 317.14, ALogP 3.84, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: DTAZJMGMYSJSSR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.92, ALogP 3.19, HBA 7, HBD 0, PSA 76.38, QED 0.42
Compound (SMILES): CCOC(=O)N1CCc2c(sc3nc(SC(C)C)n(N)c(=O)c23)C1
InChIKey: IGTLUDLAIIJCHP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.48, ALogP 2.19, HBA 8, HBD 1, PSA 90.45, QED 0.51
Compound (SMILES): CSc1nsc(SCC(=O)Nc2ccc(Br)cn2)n1
InChIKey: AOVPZVNMXBBXTP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.31, ALogP 3.15, HBA 7, HBD 1, PSA 67.77, QED 0.81
Compound (SMILES): CCN(CC)C(=O)Cn1cc(C(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: ABBTYIZLBREAAO-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 435.48, ALogP 3.1, HBA 6, HBD 1, PSA 89.87, QED 0.46
Compound (SMILES): Cc1ccc2sc(NC(=O)c3ccc4c(c3)OCCO4)nc2c1C
InChIKey: ATVXOCBXBKXGHJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.4, ALogP 3.94, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): N#CC1=C(SCc2ccc(C#N)cc2)N=C(N)C(c2nc(-c3ccccc3)cs2)C12CCCCC2
InChIKey: NPUKZPNLKRCUCX-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 495.68, ALogP 6.76, HBA 7, HBD 1, PSA 98.85, QED 0.42
Compound (SMILES): Cl.c1ccc(COc2ccccc2CNCc2cccnc2)cc1
InChIKey: CXSBYTSVMITKAC-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 304.39, ALogP 3.95, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): Cc1ccc(Nc2nc(-c3sc(NC(=O)c4cccc(Cl)c4)nc3C)cs2)cc1
InChIKey: BDECMRCLKKDNOU-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.98, ALogP 6.53, HBA 6, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): Cc1ccccc1-c1cncnc1NCc1cccs1
InChIKey: ULZJYAKLCFRUQN-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.38, ALogP 4.13, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccccc1F
InChIKey: RENAWGQIHCWXQF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 6849 nM (pChEMBL 5.159999847412109)
Descriptors: MW 248.23, ALogP 3.61, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCN1CCCC1Cn1cnc2c3c(Cl)cccc3nc-2c1O
InChIKey: AHNGFMANMVPMLG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.82, ALogP 3.38, HBA 5, HBD 1, PSA 54.18, QED 0.8
Compound (SMILES): CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)C1CCCCC1
InChIKey: DRUIZNXKHLVTGP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.47, ALogP 5.02, HBA 6, HBD 1, PSA 98.54, QED 0.42
Compound (SMILES): Cc1snc(SCC(=O)c2ccc(F)cc2)c1C#N
InChIKey: PBTMUXAPLIAHBK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.36, ALogP 3.44, HBA 5, HBD 0, PSA 53.75, QED 0.64
Compound (SMILES): Cc1cc(-c2ccc(N3CCOCC3)cc2)nc2ccccc12.Cl
InChIKey: WWIVBRNQHDBBKB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 304.39, ALogP 4.05, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: RQZXKXWTIOXUES-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.44, ALogP 4.6, HBA 4, HBD 0, PSA 49.58, QED 0.5
Compound (SMILES): c1ccc(C2=NN[C@@H]3c4ccccc4-c4ccccc4N3C2)cc1
InChIKey: FAYPZHNTUGZDIX-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.39, ALogP 4.18, HBA 3, HBD 1, PSA 27.63, QED 0.73
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cc2cccs2)c1
InChIKey: RTOCXMYDWNDHFW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.33, ALogP 3.13, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Cc1cc(C)n(CCN(C)Cc2nc(Cc3ccccc3F)no2)n1
InChIKey: USLMMNNBTHYHKY-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 343.41, ALogP 2.74, HBA 6, HBD 0, PSA 59.98, QED 0.66
Compound (SMILES): CCOC(=O)CC(=O)CSc1ncnc2c1cnn2-c1ccccc1
InChIKey: LJSJXDOWLOKVDM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.41, ALogP 2.43, HBA 8, HBD 0, PSA 86.97, QED 0.28
Compound (SMILES): CN(C)/C=C/C=C/C=C/C1=[N+](C)c2ccccc2C1(C)C.F[B-](F)(F)F
InChIKey: NRLLJSDEQYBGQN-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 281.42, ALogP 3.88, HBA 1, HBD 0, PSA 6.25, QED 0.6