lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(-c2cc(N3CCCCC3)ccc2N)c(=O)c2ccccc12
InChIKey: UMQABOJVFLNDPJ-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 334.42, ALogP 3.27, HBA 5, HBD 1, PSA 64.15, QED 0.73
Compound (SMILES): CCn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc2c1=O
InChIKey: BUSQYIUUMUMHLP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.49, ALogP 3.49, HBA 5, HBD 0, PSA 55.2, QED 0.51
Compound (SMILES): Cc1ccc2cc(CN(CCCN(C)C)C(=O)NCc3ccccc3)c(O)nc2c1C
InChIKey: MTTWXLYEPWOSKV-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 420.56, ALogP 4.22, HBA 4, HBD 2, PSA 68.7, QED 0.57
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc(-c2ccc(Br)cc2)on1
InChIKey: IZPFCOUVEHHIKL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.27, ALogP 2.56, HBA 5, HBD 1, PSA 67.6, QED 0.76
Compound (SMILES): N=C(NOC(=O)COc1ccc(Cl)cc1Br)c1cccnc1
InChIKey: JQQDSKJFZNTFDA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.62, ALogP 2.95, HBA 5, HBD 2, PSA 84.3, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(C)s1
InChIKey: LCWHWYSPDUIODF-OSRDXIQISA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.43, ALogP 2.33, HBA 5, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Cc1c2c(nc3ccccc13)OCC2
InChIKey: BGVLSDUMLSASEB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 185.23, ALogP 2.48, HBA 2, HBD 0, PSA 22.12, QED 0.63
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: LNEXKSBQIONXNF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 487.58, ALogP 4.23, HBA 7, HBD 1, PSA 110.97, QED 0.46
Compound (SMILES): Cc1nc2ccc(NC(S)=NCCCO)cc2nc1C
InChIKey: BZSVYEWSYITSQO-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 290.39, ALogP 2.33, HBA 4, HBD 3, PSA 70.4, QED 0.35
Compound (SMILES): CCOC(=O)c1sc2nc(C)n(CC(=O)NCC3CCCO3)c(=O)c2c1C
InChIKey: YWNHCIRDFFOYFE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.47, ALogP 1.55, HBA 8, HBD 1, PSA 99.52, QED 0.75
Compound (SMILES): Clc1ccccc1-c1nccc(NCc2ccccc2)n1
InChIKey: JTSJHPQYOWXJNY-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 295.77, ALogP 4.41, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCc1nn(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(=O)c2cc3occc3n12
InChIKey: FUSYDCLJQXRXGG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.9, ALogP 2.81, HBA 7, HBD 0, PSA 75.99, QED 0.49
Compound (SMILES): CCc1ccc(Nc2ncccc2C#N)cc1
InChIKey: FOWSHXAFGXXYDA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.28, ALogP 3.26, HBA 3, HBD 1, PSA 48.71, QED 0.87
Compound (SMILES): CCCOC(=O)c1cc2ccccc2oc1=O
InChIKey: WEIHNHDMVCFGRA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 232.24, ALogP 2.36, HBA 4, HBD 0, PSA 56.51, QED 0.6
Compound (SMILES): Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)Nc1cccc(F)c1
InChIKey: STMMNRSOJJKZRE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 418.47, ALogP 4.36, HBA 5, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): CC(C)CCN1NC2(CCCC(C)C2)N=C1S
InChIKey: QTYAIGBMAJGPIF-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 255.43, ALogP 3.04, HBA 3, HBD 2, PSA 27.63, QED 0.76
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)[nH]2)cc1
InChIKey: ONGUZWCPNHELNA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 428.51, ALogP 2.95, HBA 7, HBD 2, PSA 98.36, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(OCc2nnc(-c3ccccc3)o2)c(Br)c1
InChIKey: MNEYIZPSDCZPRS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.06, ALogP 4.75, HBA 6, HBD 0, PSA 91.29, QED 0.41
Compound (SMILES): CCc1c(C)nc2nnc(-c3ccccc3)n2c1O
InChIKey: ZUNPCULMASNIOY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.29, ALogP 2.37, HBA 5, HBD 1, PSA 63.31, QED 0.76
Compound (SMILES): Nn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccn1
InChIKey: CCKKWQKOAFLEBM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.4, ALogP 1.24, HBA 9, HBD 2, PSA 111.61, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(F)cc2)cc1
InChIKey: MCYIUKASZNDWLD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.51, ALogP 5.87, HBA 4, HBD 1, PSA 60.33, QED 0.38
Compound (SMILES): Cc1ccc(CNc2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)cc1
InChIKey: XCTWRZBEUYDFQX-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 394.45, ALogP 4.69, HBA 6, HBD 1, PSA 85.34, QED 0.51
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: GIHSTQCPKKOBBE-LGKUWMFZSA-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 558.66, ALogP 7.7, HBA 2, HBD 2, PSA 58.2, QED 0.18
Compound (SMILES): Cn1ccnc1Sc1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: XLZJONCLTJJAOJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.71, ALogP 3.13, HBA 5, HBD 0, PSA 60.96, QED 0.63
Compound (SMILES): COc1ccc(Cn2c(SCC(=O)N(C)Cc3ccccc3)nc3ccccc32)cc1
InChIKey: KFLPYCCDTYIHLF-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 431.56, ALogP 4.84, HBA 5, HBD 0, PSA 47.36, QED 0.37
Compound (SMILES): COc1ccc(CCNc2ccc(C(CC(N)=O)NC(=O)Cc3cccc4ccccc34)cc2[N+](=O)[O-])cc1
InChIKey: VTWMBGNYXSQTBQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 526.59, ALogP 4.69, HBA 6, HBD 3, PSA 136.59, QED 0.18
Compound (SMILES): CCCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KMNUMMKRWKBKAA-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 479.58, ALogP 2.04, HBA 11, HBD 1, PSA 117.22, QED 0.41
Compound (SMILES): CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCCC1.Cl.O
InChIKey: JWQMDAFABVDVRW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.43, ALogP 3.09, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NCc2ccccn2)c1
InChIKey: GGQZXCOCGXDMHR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.33, ALogP 4, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): CCc1ccc(NC(=O)c2cc(CC(C)C)on2)cc1
InChIKey: AVKXGYRIDZETGT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.35, ALogP 3.69, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): O=C(O)COc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1
InChIKey: WNKXNLNUMZRORE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 380.36, ALogP 3.25, HBA 5, HBD 3, PSA 117.87, QED 0.58
Compound (SMILES): Cc1nonc1NC(=O)CSc1nc2c(C)cccc2cc1C#N
InChIKey: YDPGMPOHYJUTSZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.38, ALogP 2.84, HBA 7, HBD 1, PSA 104.7, QED 0.73
Compound (SMILES): O=C(CSc1nc[nH]n1)OCN1C(=O)c2ccccc2C1=O
InChIKey: PHRLOGFQXISOBS-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 350.49 nM (pChEMBL 6.460000038146973)
Descriptors: MW 318.31, ALogP 0.69, HBA 7, HBD 1, PSA 105.25, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1Oc1ccc(F)cc1
InChIKey: UZTXNCHRCUDQRK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.33, ALogP 5.14, HBA 5, HBD 0, PSA 78.15, QED 0.37
Compound (SMILES): COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(C)c2)cc1
InChIKey: CGVXUUICMCZASG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 475.54, ALogP 4.62, HBA 6, HBD 0, PSA 74.3, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)COc2ccccc2F)cc1
InChIKey: ASQNSOVYMSSMNP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.39, ALogP 3.33, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): O=C(c1cccs1)c1cn(CCOc2ccccc2F)c2ccccc12
InChIKey: NLNAGYYZVXKDRY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.43, ALogP 5.15, HBA 4, HBD 0, PSA 31.23, QED 0.44
Compound (SMILES): Cc1cccc(CSc2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)o2)c1
InChIKey: IVESDKXDXAGKDJ-HNNXBMFYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.49, ALogP 4.74, HBA 6, HBD 0, PSA 68.46, QED 0.72
Compound (SMILES): Cc1cc(C(=S)N2CCOCC2)c(C)n1-c1ccc(Cl)cc1
InChIKey: HZLXRPRQKHVGJG-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 334.87, ALogP 3.76, HBA 3, HBD 0, PSA 17.4, QED 0.78
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(S)=Nc2cccc3ccccc23)C1
InChIKey: IDLPNJUERRMTHO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.53, ALogP 4.34, HBA 2, HBD 1, PSA 35.91, QED 0.49
Compound (SMILES): CCN(CC)c1ncnc2sc(C(=O)N3CCN(c4ccccc4)CC3)c(C)c12
InChIKey: WKEFQKNSHSDQFL-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 409.56, ALogP 3.81, HBA 6, HBD 0, PSA 52.57, QED 0.64
Compound (SMILES): O=C(NNc1c(Cl)cc(Cl)cc1Cl)C1CCC1
InChIKey: VTCMASJGIFDBDF-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 293.58, ALogP 3.89, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCF)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: QZDUQTKGCRWXCF-ZNOAHEKZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 547.63, ALogP 3.73, HBA 6, HBD 0, PSA 81.08, QED 0.4
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: OVZKCFIPHFFYBJ-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 360.44, ALogP 3.98, HBA 4, HBD 1, PSA 51.1, QED 0.6
Compound (SMILES): O=C(Cn1cc(SCc2ccc(Cl)cc2)c2ccccc21)N1CCOCC1
InChIKey: IWVKHWPMWGHJHS-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 400.93, ALogP 4.45, HBA 4, HBD 0, PSA 34.47, QED 0.59
Compound (SMILES): CSc1ccc(Cl)c(C(=O)NCC(C)C)c1
InChIKey: BBHDOZRFDVQTRH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.79, ALogP 3.45, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2)cc1OC
InChIKey: RFTOLOSECVVYHS-PKNBQFBNSA-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 342.42, ALogP 3.23, HBA 4, HBD 2, PSA 59.59, QED 0.65
Compound (SMILES): O=S(=O)(NCc1csc(-c2cccs2)n1)c1ccccc1
InChIKey: UNPTZRLLKBIVNG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.46, ALogP 3.35, HBA 5, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): COc1ccccc1C1SCCN1S(C)(=O)=O
InChIKey: YUWVIPZRATXDHE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.38, ALogP 1.7, HBA 4, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): O=C(NN=C(S)Nc1ccc(F)cc1)c1ccccc1OC(F)F
InChIKey: QOICAJGOTUWNFD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.34, ALogP 3.47, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XYFQYUZQZYQLRI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 486.98, ALogP 3.57, HBA 7, HBD 1, PSA 79.8, QED 0.56
Compound (SMILES): CSc1nc(-c2ccc(C)cc2)nc(C(Cl)Cl)n1
InChIKey: VRYFPFHGCPTRHR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.21, ALogP 4.05, HBA 4, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): CCOC(=O)c1cccc(Nc2c3c(nc4ccccc24)CCC3)c1
InChIKey: QSHFWHLHZGLAHR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.4, ALogP 4.64, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(C4CCCC4)c3nc12
InChIKey: OTOYPUZUQZCTOG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 3.22, HBA 6, HBD 2, PSA 92.25, QED 0.66
Compound (SMILES): CCCCCn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: PFKOPCKKBQQANO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 355.44, ALogP 2.25, HBA 6, HBD 1, PSA 75.92, QED 0.66
Compound (SMILES): NCCSS(=O)(=O)CCN
InChIKey: WCKKVBDZUVPNNY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 184.29, ALogP -1.03, HBA 5, HBD 2, PSA 86.18, QED 0.53
Compound (SMILES): COc1cc(NC(=O)CSc2c3c(nc4ccccc24)CCC3)cc(OC)c1OC
InChIKey: QVCLYSFLCHLDIU-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 424.52, ALogP 4.48, HBA 6, HBD 1, PSA 69.68, QED 0.56
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)NC(C)C)cc1C(=O)O
InChIKey: MOYZZBWOKXHVPZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.34, ALogP 1.09, HBA 5, HBD 2, PSA 101.93, QED 0.82
Compound (SMILES): CNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1
InChIKey: JJWQBEYRYSLGAO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.52, ALogP 2.72, HBA 4, HBD 2, PSA 95.58, QED 0.78
Compound (SMILES): CN(Cc1ccccc1)C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O
InChIKey: KQABOGRAVOYUIU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.43, ALogP 1.56, HBA 5, HBD 1, PSA 84.3, QED 0.68
Compound (SMILES): COc1cc(NC(=O)CSc2ncnc3sc4c(c23)CCC(C)C4)c(C(=O)O)cc1OC
InChIKey: RKPNOUNVWPRZAU-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 473.58, ALogP 4.26, HBA 8, HBD 2, PSA 110.64, QED 0.39
Compound (SMILES): O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)NCc1ccccc1Cl
InChIKey: YXTMLYQDOJLYIS-LFIBNONCSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.94, ALogP 4.86, HBA 5, HBD 1, PSA 55.4, QED 0.44
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2cn(C)nc2C)cc1
InChIKey: UMWSNLSHTPSJBX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.39, ALogP 2.08, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)N1CCCc2ccccc21
InChIKey: OCPQRJZNIIWJJG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.53, ALogP 4.12, HBA 6, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(NC(C)=O)c2)cc1
InChIKey: LEKDVDSOOQVYDM-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 490.59, ALogP 3.89, HBA 8, HBD 2, PSA 103.07, QED 0.35
Compound (SMILES): CCCCNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIKey: CNCGNPLPESVEGO-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 = 21320 nM (pChEMBL 4.670000076293945)
Descriptors: MW 385.49, ALogP 2.99, HBA 5, HBD 1, PSA 81.06, QED 0.66
Compound (SMILES): O=S(=O)(c1cc(Br)c(Br)s1)N1CCN(c2ccccc2)CC1
InChIKey: WAIUMRPNDAKOAJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 466.22, ALogP 3.78, HBA 4, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)Nc1nc[nH]n1
InChIKey: IOOWKAPRRVOIFL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.34, ALogP 2.97, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): Cc1cccc(C2CC(c3ccccc3)Nc3nc(N)nn32)c1
InChIKey: CIGUFOPAGOLZBZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.38, ALogP 3.32, HBA 5, HBD 2, PSA 68.76, QED 0.76
Compound (SMILES): COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCN(c2ccccc2)CC1)c1ccc(N(C)C)cc1
InChIKey: KOKPKPUDWNASTD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 603.76, ALogP 6.89, HBA 7, HBD 0, PSA 58.39, QED 0.16
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NNc1cccc(F)c1)C(C)C)C(C)C.O=CO
InChIKey: LBCGFEMWAAQVCC-MGMDSTOOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.51, ALogP 1.16, HBA 5, HBD 5, PSA 111.36, QED 0.37
Compound (SMILES): N#Cc1ccccc1Cn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: YJZSYNXIAKTQNZ-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 326.36, ALogP 4.39, HBA 4, HBD 0, PSA 58.93, QED 0.52
Compound (SMILES): Nc1cccc(-c2ccc(CO)o2)c1
InChIKey: XYPCPHVVJJTEMX-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 189.21, ALogP 2.02, HBA 3, HBD 2, PSA 59.39, QED 0.71
Compound (SMILES): CC(=O)OCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: TZXMOQGUMXYLDR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.13, ALogP -0.25, HBA 7, HBD 1, PSA 98.98, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2C)cc1
InChIKey: YVDLMQCWRXYCBG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.44, ALogP 2.02, HBA 4, HBD 3, PSA 79.46, QED 0.58
Compound (SMILES): CCOC(=O)c1cnn(-c2ccccc2)c1-c1ccccc1
InChIKey: DNBJQDUHQJKJCR-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 292.34, ALogP 3.72, HBA 4, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): CCc1ccc(NC(=O)c2noc3c2CCc2ccccc2-3)cc1
InChIKey: DEGHZQBIZHNBIF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.38, ALogP 4.25, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): COc1ccc(Nc2nnc(-c3cc4c(ccc5ccccc54)oc3=O)s2)cc1
InChIKey: YSDGPJCZDZWHJW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.45, ALogP 5.22, HBA 7, HBD 1, PSA 77.25, QED 0.33
Compound (SMILES): S=C([S-])NCCNC(=S)[S-].[Zn+2]
InChIKey: AMHNZOICSMBGDH-UHFFFAOYSA-L
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 212.39, ALogP 0.59, HBA 2, HBD 4, PSA 24.06, QED 0.31
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NCc1ccc2c(c1)OCO2
InChIKey: BTFIGONHUHNPAI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.32, ALogP 2.52, HBA 5, HBD 2, PSA 85.89, QED 0.84
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)NCCc1ccccc1
InChIKey: VHRPIOPOPUMOHY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.42, ALogP 3.19, HBA 5, HBD 1, PSA 68.02, QED 0.67
Compound (SMILES): Cc1ccc(C)c(C(=O)COC(=O)c2c(-c3ccccc3)noc2C)c1
InChIKey: OLMJTDGSRPVXPR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 349.39, ALogP 4.31, HBA 5, HBD 0, PSA 69.4, QED 0.51
Compound (SMILES): CCn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)c1=O
InChIKey: MDSQVIPXYPJPKU-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 487.59, ALogP 4.32, HBA 7, HBD 1, PSA 97.19, QED 0.44
Compound (SMILES): CCC(=O)Nc1ccc2oc(-c3cccc(C)c3)nc2c1
InChIKey: ZXVVAAUKKAEXFP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.33, ALogP 4.15, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)C2CCCC2)cc1
InChIKey: WVXGWMKPDDWOAF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.53, ALogP 4.18, HBA 6, HBD 0, PSA 78.26, QED 0.71
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@@H]3CC[C@@H]2C1=O
InChIKey: KYPIWKDFSWOHAD-DXLINNPPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 626.61, ALogP -0.79, HBA 15, HBD 2, PSA 213.86, QED 0.15
Compound (SMILES): CCOC(=O)c1ccoc1CSCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: CMDJPUFLSUXCIU-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 466.58, ALogP 2.53, HBA 7, HBD 0, PSA 97.13, QED 0.55
Compound (SMILES): COc1cc2nc(CN(C)Cc3ccc(C(C)(C)C)cc3)nc(O)c2cc1OC
InChIKey: ZMFSVNVHOOMOMM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.5, ALogP 4.28, HBA 6, HBD 1, PSA 67.71, QED 0.67
Compound (SMILES): OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1ccccc1F)CC2
InChIKey: QYCGHCGVHINPBT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.46, ALogP 4.42, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): COc1cc(OC)c(C2Nc3cccc4cccc(c34)N2)c(OC)c1
InChIKey: VLBQWFZKQNEMRT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.39, ALogP 4.4, HBA 5, HBD 2, PSA 51.75, QED 0.74
Compound (SMILES): CC[C@H](C)Cc1cn([C@@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIKey: FHIJWWDEXOXMOX-TWJUONSBSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 848.14, ALogP 7.3, HBA 12, HBD 3, PSA 198.68, QED 0.05
Compound (SMILES): CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4ccsc4)[C@@H]3C1CC2
InChIKey: FJJCTRCHQLJSEN-PFWSDMIYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.45, ALogP 2.63, HBA 6, HBD 1, PSA 100.63, QED 0.84