lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(C(=O)N2CCCC2)cc(OCC)c1OCC
InChIKey: CWEJXJDWOBIEFQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.39, ALogP 3.12, HBA 4, HBD 0, PSA 48, QED 0.78
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(C[C@H](O)CO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: FMBUZPGJJBXISO-VQSQZBBWSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 601.7, ALogP 2.65, HBA 8, HBD 2, PSA 121.54, QED 0.36
Compound (SMILES): COc1cccc(Nc2nc3cc(OC)ccc3cc2C#N)c1
InChIKey: FALPIUAALRVQIS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.34, ALogP 3.87, HBA 5, HBD 1, PSA 67.17, QED 0.79
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)c1cnccn1
InChIKey: WIYVPLMTDSOTHN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.53, ALogP 2.24, HBA 6, HBD 1, PSA 95.5, QED 0.64
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(Br)cc1
InChIKey: BDCWLBSUEWRGBS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.34, ALogP 4.72, HBA 7, HBD 0, PSA 73.81, QED 0.3
Compound (SMILES): CC(C)CC(C)N
InChIKey: UNBMPKNTYKDYCG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 101.19, ALogP 1.38, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3ccccc3o2)cc1
InChIKey: VYDIGHPOFMPCJD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 28902 nM (pChEMBL 4.539999961853027)
Descriptors: MW 251.28, ALogP 4.06, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: JDJKQKOMPYAYJC-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  4477.5 nM (pChEMBL 5.348999977111816)
Descriptors: MW 483.89, ALogP 4.24, HBA 7, HBD 2, PSA 144.19, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(CCNC(=O)C(=O)NCc3ccccc3)CC2)cc1
InChIKey: XWEXYYHQOVLAEB-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 450.58, ALogP 2.17, HBA 4, HBD 2, PSA 81.75, QED 0.66
Compound (SMILES): O=C1c2ccccc2SCC12COC(c1cccc(C(F)(F)F)c1)OC2
InChIKey: RKUTZMOUEHOTGF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.39, ALogP 4.73, HBA 4, HBD 0, PSA 35.53, QED 0.72
Compound (SMILES): Cc1cccc(CSc2ccc3nnc(-c4ccccn4)n3n2)c1
InChIKey: DRZQTLCECIQNBK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.42, ALogP 3.79, HBA 6, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(COc3ccc(Cl)cc3)cc2)c1
InChIKey: WGVDZIQTPGVFGG-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 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 381.82, ALogP 4.87, HBA 3, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): O=c1nc(NCCc2ccccc2)[nH]c(=O)n1-c1ccccc1
InChIKey: CBEXWWCWXOIGQP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 1.58, HBA 5, HBD 2, PSA 79.78, QED 0.75
Compound (SMILES): CCCCN1C(=O)C2Cc3c([nH]c4ccccc34)CN2C1=S
InChIKey: DIMYFVJBNJDTGT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.43, ALogP 2.82, HBA 2, HBD 1, PSA 39.34, QED 0.89
Compound (SMILES): CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)c4ccc(C)cc4)o3)cs2)cc1
InChIKey: RAOADMXNHJHFIO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 466.59, ALogP 5.54, HBA 9, HBD 1, PSA 90.14, QED 0.24
Compound (SMILES): CCC1=NNc2cccc3c(OC)ccc1c23
InChIKey: OSHYRZXUHGNKMW-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 226.28, ALogP 3.39, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccccc5c4=O)cc3)CC2)cc1
InChIKey: NYNNDZSAEYIPDR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.53, ALogP 2.58, HBA 6, HBD 1, PSA 87.64, QED 0.48
Compound (SMILES): CCOC(=O)C(C(=O)Nc1nc2ccccc2s1)C1CCCCC1
InChIKey: LLYVLPLESQFJJC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.45, ALogP 3.99, HBA 5, HBD 1, PSA 68.29, QED 0.66
Compound (SMILES): Sc1n[nH]c(-c2ccccc2Br)n1
InChIKey: SVLYSRWJOIGDAY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.13, ALogP 2.52, HBA 3, HBD 2, PSA 41.57, QED 0.77
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(-c4cccs4)c32)s1
InChIKey: CGMLZKYUYHXVSI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.43, ALogP 3.73, HBA 6, HBD 2, PSA 87.72, QED 0.74
Compound (SMILES): CC(C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1)N1CCOCC1
InChIKey: JKGQVILYAVYPHO-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 417.3, ALogP 3.34, HBA 4, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): [Na+].[Na+].[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-]
InChIKey: FNYZFZRGBBCWBI-UHFFFAOYSA-L
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.06, ALogP 5.86, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: MYUBFGDENWXBAM-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.46, ALogP 4.34, HBA 5, HBD 1, PSA 81.43, QED 0.68
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)N(Cc2ccccc2)C(C)C)n1
InChIKey: ABMIXYHMUMERIL-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 359.5, ALogP 3.66, HBA 5, HBD 1, PSA 66.32, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1
InChIKey: ACGDRRDSLODENT-CWBXHPNXSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 457.49, ALogP 2.83, HBA 7, HBD 0, PSA 96.35, QED 0.3
Compound (SMILES): COc1cc2c(cc1NC(=O)CSCC(=O)O)oc1ccccc12
InChIKey: AFTTXACKMMNELW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.38, ALogP 3.35, HBA 5, HBD 2, PSA 88.77, QED 0.71
Compound (SMILES): C/C=C\C(=O)N(CC)c1ccccc1C
InChIKey: DNTGGZPQPQTDQF-YWEYNIOJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 203.28, ALogP 2.92, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): COc1ccccc1/C=C/c1ccc2cccc(O)c2n1
InChIKey: SSFDSTXQTAPERF-PKNBQFBNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.32, ALogP 4.12, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)cc1C
InChIKey: RGUGPYBGFLDYNY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.82, ALogP 4.53, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CCN(CC)CCCCn1c(-c2ccccc2)nc2c(NCCOC)nc(C)nc21
InChIKey: NBVSBGTZEMUPQV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.57, ALogP 3.98, HBA 7, HBD 1, PSA 68.1, QED 0.46
Compound (SMILES): CCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: IKJTZKNHFLIDBB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.59, ALogP 3.67, HBA 9, HBD 0, PSA 62.97, QED 0.47
Compound (SMILES): COC(=O)c1ccc(CSc2cc(C)c3ccccc3n2)o1
InChIKey: QKTQJRJQYUPDPT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.38, ALogP 4.22, HBA 5, HBD 0, PSA 52.33, QED 0.53
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: WECIZJXZKLDXGM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.5, ALogP 2.44, HBA 8, HBD 1, PSA 83.2, QED 0.73
Compound (SMILES): CC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIKey: YCLZQWWIYVBQDV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 16.55 nM (pChEMBL 7.78000020980835)
Descriptors: MW 310.33, ALogP 3.36, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIKey: PXFPHYKTIIVKCW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.44, ALogP 5.44, HBA 3, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): COc1cc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc(OC)c1OC
InChIKey: LYUOFPHCCSWVLQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 500.31, ALogP 5.04, HBA 8, HBD 1, PSA 108.85, QED 0.38
Compound (SMILES): COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3ccc(Br)cc3)n2)cc1.O=C(O)C(=O)O
InChIKey: RQBAHTOZTOZSNG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.42, ALogP 5.18, HBA 5, HBD 0, PSA 45.67, QED 0.45
Compound (SMILES): Cc1ccc(N/C=C(/C#N)c2ccsc2)cc1
InChIKey: MUMLJJBCDLNKTP-LCYFTJDESA-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 240.33, ALogP 4.03, HBA 3, HBD 1, PSA 35.82, QED 0.82
Compound (SMILES): COC(=O)C(Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1)c1ccccc1
InChIKey: GINQDZKVPSDIRM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.43, ALogP 4.76, HBA 6, HBD 0, PSA 74.97, QED 0.33
Compound (SMILES): Cn1cccc1CC(=O)NNC(=S)NC(=O)c1ccc(F)cc1
InChIKey: IJIJQMINDXDPNE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.38, ALogP 1.04, HBA 4, HBD 3, PSA 75.16, QED 0.58
Compound (SMILES): O=c1c(Cl)nc2cc(Cl)ccc2n1CCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: IOARIYKAASODPP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.64, ALogP 4.88, HBA 5, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): Nc1nc(COc2ccc(Cl)cc2)cs1
InChIKey: ITWPIFDUTSFMLN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 240.72, ALogP 2.96, HBA 4, HBD 1, PSA 48.14, QED 0.9
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1F)c1cccnc1
InChIKey: MGALASWABIJHBB-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 318.33, ALogP 1.17, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(c3cccc(C#N)c3)C=C2C1=O
InChIKey: NUXWIIYMPHHCBM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 446.46, ALogP 2.89, HBA 8, HBD 0, PSA 113.77, QED 0.48
Compound (SMILES): CC(Oc1ccc(F)cc1)C(=O)Nc1cccc(-c2nn[nH]n2)c1
InChIKey: KUNHFOQZGKVBSG-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 32580 nM (pChEMBL 4.489999771118164)
Descriptors: MW 327.32, ALogP 2.41, HBA 5, HBD 2, PSA 92.79, QED 0.75
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(NC(=O)CN)cccc3nc2-1.Cl
InChIKey: LYLOFHMTQZERLJ-FTBISJDPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.43, ALogP 0.98, HBA 8, HBD 3, PSA 136.54, QED 0.42
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: NATPEGQTQIDEOV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 483.34, ALogP 2.49, HBA 6, HBD 1, PSA 94.17, QED 0.72
Compound (SMILES): COC(=O)c1ccc(N2OC3(C)C=CC2CC3)cc1
InChIKey: AFRRBFMZGDDONN-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 259.31, ALogP 2.7, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): Cc1ccccc1OCC(=O)NN1CCN(C)CC1.Cl
InChIKey: IEEWSKCFYMZDTC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 263.34, ALogP 0.65, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cnc4scc(C)n4c3=O)cc2)c1C
InChIKey: AFAPWMRCFMPQBV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 459.51, ALogP 2.72, HBA 9, HBD 2, PSA 135.67, QED 0.47
Compound (SMILES): CC(C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)C2C3CCC(C3)C2C1=O
InChIKey: GKWWSMLMOAPXHH-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 400.39, ALogP 1.74, HBA 7, HBD 0, PSA 123.89, QED 0.23
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1CO[C@H](C(F)(F)F)O[C@@H]1c1ccccc1O
InChIKey: ZWAVGFSZMACJHA-PMNBYGLBSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.36, ALogP 4.19, HBA 4, HBD 2, PSA 75.99, QED 0.55
Compound (SMILES): CCc1cc(=O)oc2cc(OCC(=O)OC)c(Cl)cc12
InChIKey: RZPLGRPRZULKCF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.71, ALogP 2.56, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): O=C(O)CCCCCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2ccsc2c1=O
InChIKey: IXLKDVXAFJSTNQ-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.52, ALogP 3.49, HBA 9, HBD 3, PSA 129.72, QED 0.14
Compound (SMILES): COC(=O)C1CSc2nc(O)sc2C1c1ccccc1
InChIKey: JRPDWMDOCJKOFA-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 307.4, ALogP 2.88, HBA 6, HBD 1, PSA 59.42, QED 0.86
Compound (SMILES): CC(C)C(=O)NC(=S)/C=C1/N(C)c2ccccc2C1(C)C
InChIKey: VRHNANJHHIYHQJ-GXDHUFHOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.44, ALogP 3.4, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCCCn3c(=O)[nH]c4ccccc4c3=O)CC2)c1
InChIKey: FHNDMCFHJROFJM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.54, ALogP 2.83, HBA 5, HBD 1, PSA 78.41, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)COc2cc(=O)n(CC)c3ccccc23)cc1
InChIKey: SDIWWTIFLWSCBE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 465.55, ALogP 3.54, HBA 7, HBD 1, PSA 89.87, QED 0.44
Compound (SMILES): CC(C)COC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIKey: LFMPMDRETAJZCQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.33, ALogP 2.98, HBA 5, HBD 1, PSA 80.67, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3)C2=O)cc1
InChIKey: LEXAKXVYFRRTCR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 515.52, ALogP 3.96, HBA 7, HBD 1, PSA 114.48, QED 0.37
Compound (SMILES): Nc1nc(-c2ccc(Br)cc2)c(S(=O)(=O)c2ccccc2)s1
InChIKey: HZCMSNQOGYUVRR-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 395.3, ALogP 3.99, HBA 5, HBD 1, PSA 73.05, QED 0.73
Compound (SMILES): O=C(Nc1nc(=O)c2ccccc2s1)c1ccc(Cl)cc1
InChIKey: CQASXSIEHUPIOS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.77, ALogP 3.56, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2
InChIKey: KPZQRBACZSLMPH-PMERELPUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 520.72, ALogP 4.21, HBA 8, HBD 1, PSA 68.2, QED 0.63
Compound (SMILES): Sc1nnc(C2CC2)n1Cc1ccco1
InChIKey: YXIWUVAHHVRXPH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 221.28, ALogP 2.09, HBA 5, HBD 1, PSA 43.85, QED 0.81
Compound (SMILES): Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1Cc1cccs1
InChIKey: DNLKOEUEKMHMGC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.46, ALogP 4.58, HBA 6, HBD 0, PSA 61.44, QED 0.36
Compound (SMILES): Cn1c(CNc2nc3ccccc3n2C)nc2ccccc21
InChIKey: OKBOGHUIYYEJCS-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 291.36, ALogP 3.07, HBA 5, HBD 1, PSA 47.67, QED 0.63
Compound (SMILES): COc1ccc(N2C(C(C)=O)=NN(c3ccccc3)C2c2cccs2)cc1
InChIKey: MNGCYDLCKBXSBD-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 377.47, ALogP 4.68, HBA 6, HBD 0, PSA 45.14, QED 0.65
Compound (SMILES): Br.O=S(=O)(c1ccc(C2=CSC3=NCCN23)cc1)N1CCOCC1
InChIKey: RVMJHZOGHCIWPU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.45, ALogP 1.42, HBA 6, HBD 0, PSA 62.21, QED 0.82
Compound (SMILES): Cc1ccc(-c2c(C(=O)NCc3ccccc3)oc(=O)c3ccccc23)cc1
InChIKey: KZZRRPDIOKFHCL-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 369.42, ALogP 4.7, HBA 3, HBD 1, PSA 59.31, QED 0.57
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: PUKZVKFQQZQVDJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.44, ALogP 3.29, HBA 8, HBD 1, PSA 91.16, QED 0.53
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(c2ccccn2)CC1
InChIKey: YNOUQZZWJSYAOA-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 415.52, ALogP 3.96, HBA 6, HBD 0, PSA 54.26, QED 0.51
Compound (SMILES): Cc1c2c(nc3ccccc13)SC(C(Cl)Cl)C2
InChIKey: SIGJNZNVFFSVRA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.21, ALogP 4.36, HBA 2, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): COc1ccc(-n2ncc3c(NC(C)C)ncnc32)cc1
InChIKey: ZJGIFPHYFDBBPO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.34, ALogP 2.64, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CCOC(=O)c1sc2nc3c(SCC(=O)O)cc(C(=O)c4ccccc4O)cn3c(=O)c2c1C
InChIKey: WRFNFMUNJVHPGT-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 498.54, ALogP 3.51, HBA 10, HBD 2, PSA 135.27, QED 0.22
Compound (SMILES): Cc1[nH]c2ccc(F)cc2c1CCN(Cc1ccncc1)C(S)=Nc1ccc(F)cc1
InChIKey: NEMUUGPTBADCGF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.53, ALogP 5.81, HBA 2, HBD 2, PSA 44.28, QED 0.23
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: XUMNXDVKFUMTSM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.33, ALogP 2.3, HBA 5, HBD 1, PSA 64.86, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2)cc1
InChIKey: SJRUGQQDSSINLA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 = 4044 nM (pChEMBL 5.389999866485596)
Descriptors: MW 545.64, ALogP 2.55, HBA 7, HBD 1, PSA 122.32, QED 0.44
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN=C(S)Nc3cc(C)ccc3C)c2c1
InChIKey: NLPXCCDNSWIHKB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 367.52, ALogP 5.04, HBA 2, HBD 3, PSA 49.41, QED 0.34
Compound (SMILES): Cc1ccc(C)n1-c1ccc(-n2cnnn2)cc1
InChIKey: LRZCKAACYZWRGA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 239.28, ALogP 2.07, HBA 5, HBD 0, PSA 48.53, QED 0.69
Compound (SMILES): C=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)c1C
InChIKey: VELYCFSKDIBWPH-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 488.64, ALogP 4.35, HBA 8, HBD 0, PSA 98.3, QED 0.22
Compound (SMILES): COc1cc(-c2noc(-c3ccc(NC4CCCCC4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC
InChIKey: RVBUZQDHGLGYAJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.48, ALogP 5.08, HBA 9, HBD 1, PSA 121.78, QED 0.37
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(COc2cccc3ccccc23)o1
InChIKey: VGGJMIDZIBOTSP-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 401.42, ALogP 5.05, HBA 5, HBD 1, PSA 77.77, QED 0.46
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3sc(NC(=O)CC(C)C)nc3C)cs2)c1
InChIKey: JKSQFEWGMSPQAO-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 432.57, ALogP 5.32, HBA 8, HBD 2, PSA 85.37, QED 0.5
Compound (SMILES): CCOc1ccc(C(=O)c2nc3c(n2O)CCCCC3)cc1
InChIKey: IDCGGZJYYVHOJP-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 300.36, ALogP 3.02, HBA 5, HBD 1, PSA 64.35, QED 0.54
Compound (SMILES): CC(=O)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: BYOKIOUNMIAZRD-KRWDZBQOSA-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 408.39, ALogP 4.56, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): N#Cc1c(-n2ncnc2-c2ccc(Br)cc2)sc2c1CCCCC2
InChIKey: UZPHSCIPHXXZGG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.32, ALogP 4.9, HBA 5, HBD 0, PSA 54.5, QED 0.58
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: SFUWDHJPICYDHJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.8, ALogP 3.62, HBA 4, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccccc3C)n2)cc1
InChIKey: KIQUVMAZPLWNDI-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 365.39, ALogP 2.46, HBA 7, HBD 1, PSA 99, QED 0.67
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NCCOC)c(O)c3c2)cc1
InChIKey: QTBMVLOAHVHYBE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.52, ALogP 2.54, HBA 7, HBD 2, PSA 118.06, QED 0.47
Compound (SMILES): COC(=O)Cc1c(C)nc2nc(-c3ccc(C)cc3)nn2c1O
InChIKey: GFKIFZXWDRJHPI-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 1.83, HBA 7, HBD 1, PSA 89.61, QED 0.74
Compound (SMILES): O=C(CCn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2)c1=O)NCc1ccccc1Cl
InChIKey: ZGKRJBCLCDUOFM-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 496.98, ALogP 3.22, HBA 7, HBD 2, PSA 102.2, QED 0.39
Compound (SMILES): C=CCc1ccc(OCc2ccc(C(=O)O)o2)c(OC)c1
InChIKey: NYGXLNNKIZBLJY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.3, ALogP 3.29, HBA 4, HBD 1, PSA 68.9, QED 0.79