lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=O)c1ccc2nc(CCc3ccccc3)oc2c1
InChIKey: GYBUAKAQFSPAKZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.38, ALogP 2.99, HBA 4, HBD 1, PSA 64.36, QED 0.68
Compound (SMILES): CC(=O)c1cc(C(C)=O)c(C)nc1C
InChIKey: RCACBGGDSKMOCT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 191.23, ALogP 2.1, HBA 3, HBD 0, PSA 47.03, QED 0.67
Compound (SMILES): CCOCCCNC(=O)CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21
InChIKey: BSQTWLSIVNPZSP-HKWRFOASSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.51, ALogP 3.71, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): COc1ccc(/C=C(/C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1OC
InChIKey: PABGETRQFYJAPM-HMAPJEAMSA-N
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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.53, ALogP 6.56, HBA 5, HBD 0, PSA 55.14, QED 0.33
Compound (SMILES): COc1ccc(-c2nnc(N)s2)cc1
InChIKey: UJBCFMCQLVRXBQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 207.26, ALogP 1.8, HBA 5, HBD 1, PSA 61.03, QED 0.82
Compound (SMILES): Cc1cccc(-n2c(-c3ccccc3)cnc2S)c1C
InChIKey: HOFQUIGUGVWJFQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.4, ALogP 4.44, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): CC1CC2(CC(C)(C(=O)CSc3nc4ccccc4s3)OC2=O)C(=O)O1
InChIKey: UBMQUKPOVZTBAS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.47, ALogP 2.98, HBA 8, HBD 0, PSA 82.56, QED 0.45
Compound (SMILES): C=CCN=C(S)N1CCN(c2ncc3c(=O)c(C(=O)O)cn(CC)c3n2)CC1
InChIKey: RELABGYBHQSLNE-UHFFFAOYSA-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 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 402.48, ALogP 1.1, HBA 7, HBD 2, PSA 103.92, QED 0.33
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(Cl)cc3)CC2)cc1
InChIKey: FRYXYMRXKFUKJF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 508.03, ALogP 6.27, HBA 6, HBD 0, PSA 54.26, QED 0.26
Compound (SMILES): O=C1CCN(Cc2ccccc2)S(=O)(=O)c2ccc(C(F)(F)F)cc21
InChIKey: ONKLSAJWEIBZRC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.36, ALogP 3.48, HBA 3, HBD 0, PSA 54.45, QED 0.81
Compound (SMILES): Fc1ccc2c(c1)N=C(c1ccncc1)N=C(c1cccs1)N2
InChIKey: QRUMTYUYUPYPNJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.37, ALogP 4.23, HBA 5, HBD 1, PSA 49.64, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(NS(=O)(=O)c3ccc(C(C)=O)cc3)cc2)nn1
InChIKey: YBELBGPTWOMLRR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.43, ALogP 3.16, HBA 6, HBD 1, PSA 98.25, QED 0.66
Compound (SMILES): Oc1c(C(c2ccccc2Cl)N2CCN(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12
InChIKey: QYIKDWBZNBAFMJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 506.03, ALogP 5.32, HBA 8, HBD 1, PSA 70.04, QED 0.34
Compound (SMILES): CN(C)c1nc(O)c(C#N)c2c1CCN2Cc1ccccc1
InChIKey: GNHCWPDUQPKJES-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.36, ALogP 2.29, HBA 5, HBD 1, PSA 63.39, QED 0.94
Compound (SMILES): COc1ccc(-c2cc(-c3c(O)c(OC)c4occc4c3OC)[nH]n2)cc1
InChIKey: OGLCCVPBDJRLHY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.37, ALogP 4.22, HBA 6, HBD 2, PSA 89.74, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: QXAWBTFJHOLOBH-MDWZMJQESA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 324.4, ALogP 1.76, HBA 4, HBD 0, PSA 66.92, QED 0.85
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCCCC2)c1
InChIKey: VHOUXFKFWWZCSE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.5, ALogP 2.18, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): COc1cc(/C=C/c2nc3cc(Cl)ccc3c(=O)n2-c2ccc(C)cc2C)cc(OC)c1OC
InChIKey: BFDSWZDVSDOZHK-YRNVUSSQSA-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 476.96, ALogP 5.85, HBA 6, HBD 0, PSA 62.58, QED 0.35
Compound (SMILES): Cc1cccc(N2CCN(c3ccc4cc(S(=O)(=O)N5CCCCC5)ccc4n3)CC2C)c1
InChIKey: JHICPUHHKKGTFZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.64, ALogP 4.43, HBA 5, HBD 0, PSA 56.75, QED 0.57
Compound (SMILES): CSc1nnc(CNC(=O)c2ccccc2)n1-c1ccc(F)cc1
InChIKey: KKFLURHNNRBWCG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.4, ALogP 3.06, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): Br.C=CCN1C(c2ccc(OCC)cc2)=CS/C1=C(\C#N)c1nnc2n1CCCCC2
InChIKey: XYHLAEYJCOVFGO-IMPZXOFZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.55, ALogP 4.83, HBA 7, HBD 0, PSA 66.97, QED 0.49
Compound (SMILES): Cc1ccc(CC2CC(=O)N(c3cc(C)on3)C2=O)cc1
InChIKey: MYBJEFUAQIEOBP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.31, ALogP 2.41, HBA 4, HBD 0, PSA 63.41, QED 0.81
Compound (SMILES): COC(=O)C1OC(=O)C2O[C@@]23[C@]2(C)C(OC(C)=O)CC4C(C)(C)C(=O)CC[C@]4(C)C2CC[C@@]13C
InChIKey: CDTMPWYDQKWYFT-MDWFSUGVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.57, ALogP 2.99, HBA 8, HBD 0, PSA 108.5, QED 0.34
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21
InChIKey: UKOXYLFGSFPIKY-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 346.43, ALogP 4.49, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cc1ccsc1-c1nnc(S)n1C1CCCCC1
InChIKey: DMEDKLIIKCQDGI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.43, ALogP 4.11, HBA 5, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): CCOc1ccc(NC2=C(OC)C(=O)c3ccccc3C2=O)cc1
InChIKey: BJZPKXKVHMJZFK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.35, ALogP 3.43, HBA 5, HBD 1, PSA 64.63, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccncc2)cc1
InChIKey: ZJPJQFBYPUWCEK-RMKNXTFCSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 280.37, ALogP 4.03, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1Nc1ccc(N2CCOCC2)cc1
InChIKey: YFUOAISWAWACPJ-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 377.44, ALogP 3.99, HBA 6, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): C=C1C(C(=O)Nc2cccc(OC)c2)C1C(=O)Nc1cccc(OC)c1
InChIKey: PWLSUBJULIMGGO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.39, ALogP 3.08, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): Cl.c1ccc2c(c1)oc1c(NCCCn3ccnc3)ncnc12
InChIKey: KJWBOLYTBMKEDI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.33, ALogP 3.07, HBA 6, HBD 1, PSA 68.77, QED 0.57
Compound (SMILES): Cc1cc(C)nc(N2CCN(c3nc(C)cc(C)n3)CC2)n1
InChIKey: UXTHGKBXHLKAMP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.39, ALogP 1.83, HBA 6, HBD 0, PSA 58.04, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1OC
InChIKey: VSAIOTYFUGBFRP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.5, ALogP 1.67, HBA 8, HBD 1, PSA 116.84, QED 0.53
Compound (SMILES): Cn1c(O)c(Cc2cccc(Cl)c2Cl)c(=O)n(C)c1=O.N
InChIKey: UNIATRUNEQTECW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.16, ALogP 1.69, HBA 5, HBD 1, PSA 64.23, QED 0.92
Compound (SMILES): CCCN(CCC)C(C(=O)Nc1cccc(OC)c1)c1ccccc1
InChIKey: VGWHYDHPBLEXST-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.47, ALogP 4.5, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): COc1ccc(Cn2cc(C(=O)c3ccc(C)c(C)c3)c(=O)c3ccccc32)cc1
InChIKey: ILDARMRRMXAAPG-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 397.47, ALogP 4.91, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccco1
InChIKey: FWSZMLOPRAFYNW-PTNGSMBKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.37, ALogP 3.17, HBA 6, HBD 0, PSA 78.21, QED 0.6
Compound (SMILES): COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1
InChIKey: NLIBXBYVZQYWFF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 456.46, ALogP 2.45, HBA 9, HBD 1, PSA 119.25, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccc(F)cc2)o1
InChIKey: LOBJFYNPGDUUKX-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  82750 nM (pChEMBL 4.081999778747559)
Descriptors: MW 379.35, ALogP 3.3, HBA 6, HBD 1, PSA 96.53, QED 0.7
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIKey: HKUMEUCCJFUXFF-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 413.5, ALogP 2.22, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): O=C(Cc1cccs1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: DTBUVFPVLNHCGP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 398.94, ALogP 3.76, HBA 4, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1cc(-c2nc(-c3ccc4c(c3)[nH]c(=O)n4C)no2)cc(OC)c1OC
InChIKey: OQBZNXYTBVSAAR-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 382.38, ALogP 2.61, HBA 8, HBD 1, PSA 104.4, QED 0.57
Compound (SMILES): CSc1nnc(NC(=O)C2CCCCC2)s1
InChIKey: YVVLNMONUVDKBW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.38, ALogP 2.78, HBA 5, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: MNZDHNDHXQPWOO-FPYGCLRLSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.36, ALogP 2.17, HBA 5, HBD 4, PSA 132.38, QED 0.52
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1
InChIKey: FXLQVBPHQPIBOV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.53, ALogP 3.66, HBA 5, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1
InChIKey: HRZUVCSFCKOBHI-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 458.43, ALogP 4.3, HBA 8, HBD 1, PSA 123.08, QED 0.35
Compound (SMILES): CCOC(=O)C(Cc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1)N1C(=O)c2ccccc2C1=O
InChIKey: YHKZOHRPIVLBFT-ANYBSYGZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 587.63, ALogP 4.87, HBA 6, HBD 2, PSA 121.88, QED 0.16
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Nc1nccs1
InChIKey: ZHWRNSWZLULTES-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 257.32, ALogP 2.81, HBA 3, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Clc1ccc(CSc2[nH]cnc3ncnc2-3)cc1
InChIKey: FOOOURJUHZNGIV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.75, ALogP 3.25, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): CCCCCCCCCc1n[nH]c(N)n1
InChIKey: HPOHZMMRYYDGAM-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 210.32, ALogP 2.68, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): CCOc1ccccc1N(C(=O)c1ccccc1Cl)C1=NC(C)(C)CS1
InChIKey: BTTBLGRYMISQEX-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 388.92, ALogP 5.27, HBA 4, HBD 0, PSA 41.9, QED 0.72
Compound (SMILES): CC(C)c1cccc2nc3c(c([Si](C)(C)C)c12)Cn1c-3cccc1=O
InChIKey: NGSSXOWPPRNPPF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.52
Compound (SMILES): COc1ccc(NC(=O)C(NC(C)=O)C(=O)NCc2ccccc2Cl)cc1
InChIKey: TXOFVFQMFYRMNE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.84, ALogP 2.11, HBA 4, HBD 3, PSA 96.53, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F
InChIKey: LNBGZWFNLVNDCJ-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 358.36, ALogP 4.78, HBA 1, HBD 1, PSA 36.1, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3nc(O)oc3c2)cc1Cl
InChIKey: XEPJSQNXVQXLHO-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 338.77, ALogP 3.3, HBA 5, HBD 2, PSA 92.43, QED 0.76
Compound (SMILES): COc1cccc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cc(C)cc23)c1
InChIKey: ZWNLYEVYCOXHJQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.45, ALogP 5.17, HBA 4, HBD 1, PSA 64.11, QED 0.53
Compound (SMILES): O=C(c1cccs1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIKey: AKPDKRGNMZIPKX-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 353.44, ALogP 2.72, HBA 4, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): Cn1c(N=C(S)Nc2ccccc2)nc2ccccc21
InChIKey: VDIIOPKUEGJCIL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.37, ALogP 3.6, HBA 3, HBD 2, PSA 42.21, QED 0.43
Compound (SMILES): Cl.N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)c1ccccc1
InChIKey: UPGHLMZQYZBUNO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.43, ALogP 3.7, HBA 4, HBD 2, PSA 53.94, QED 0.57
Compound (SMILES): CC1(CCc2ccccc2)N=C(S)N(c2ccccc2)N1
InChIKey: VXNOGTKFWDNXCN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.43, ALogP 3.65, HBA 3, HBD 2, PSA 27.63, QED 0.84
Compound (SMILES): Cl.Clc1ccc(-c2ccc(CNCc3ccccn3)o2)cc1
InChIKey: YUYSBVXZDZHQDQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.77, ALogP 4.28, HBA 3, HBD 1, PSA 38.06, QED 0.76
Compound (SMILES): COc1cc2nc(S)n3nc(COc4ccccc4C)nc3c2cc1OC
InChIKey: ZHAVTFWWWPKUJB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.45, ALogP 3.47, HBA 8, HBD 1, PSA 70.77, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)on2)cc1OC
InChIKey: LZELTTNSPNYMCU-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 262.26, ALogP 2.25, HBA 5, HBD 1, PSA 73.59, QED 0.91
Compound (SMILES): O=C(C1CCN(C2CC(=O)N(c3cccc(Cl)c3)C2=O)CC1)N1CCCCCC1
InChIKey: FEEKIVJTYQCCCT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.94, ALogP 3.09, HBA 4, HBD 0, PSA 60.93, QED 0.71
Compound (SMILES): C=CCOc1ccc(Cl)cc1C(=O)O
InChIKey: XAJFEVFAVBYSQP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 212.63, ALogP 2.6, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): N#CCCCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: NTTTVRKQJLVICT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.87, ALogP 4.98, HBA 5, HBD 0, PSA 54.5, QED 0.46
Compound (SMILES): COc1ccccc1-n1cnnc1SCC(=O)NCc1cccs1
InChIKey: CLDVRWGGFMKOMA-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 360.46, ALogP 2.75, HBA 7, HBD 1, PSA 69.04, QED 0.66
Compound (SMILES): COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccc(O)cc1)C2=O
InChIKey: JFIYRVDCLVDJCP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.35, ALogP 3.99, HBA 5, HBD 1, PSA 76.07, QED 0.71
Compound (SMILES): CC1=C(C)Cc2c(OC(=O)c3ccccc3)ccc(OC(=O)c3ccccc3)c2C1
InChIKey: AYFJYLHAAJWVCL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 398.46, ALogP 5.56, HBA 4, HBD 0, PSA 52.6, QED 0.33
Compound (SMILES): O=C(NCCCCc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: DBFREFBSBGMHPX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.34, ALogP 3.26, HBA 5, HBD 1, PSA 115.38, QED 0.45
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2c1=O
InChIKey: JWJWRZZFSPVFQB-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 476.46, ALogP 2.32, HBA 6, HBD 1, PSA 87.64, QED 0.61
Compound (SMILES): CCCc1cc(=O)oc2cc(C)cc(OCC(=O)O)c12
InChIKey: HSQSPJMPCZQXMR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 276.29, ALogP 2.52, HBA 4, HBD 1, PSA 76.74, QED 0.85
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c(C)c1
InChIKey: VKUDCHCJVRYMRJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.78, ALogP 1.96, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CC(=O)c1ccc(NC(=O)CN2C(=O)CCc3ccccc32)cc1
InChIKey: XDPDFRFXJHBHFA-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.36, ALogP 2.81, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1
InChIKey: PHPUXYRXPHEJDF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.42, ALogP 3.82, HBA 5, HBD 1, PSA 81.7, QED 0.53
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC1
InChIKey: OUSGCNURINLXST-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 342.85, ALogP 1.97, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2
InChIKey: ZLSNFBBJTYXJSM-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.49, ALogP 1.5, HBA 8, HBD 3, PSA 149.87, QED 0.6
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIKey: YGJXIFUHOIFCFN-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 331.35, ALogP 1.86, HBA 4, HBD 3, PSA 111.89, QED 0.63
Compound (SMILES): CCCCC(O)(CCCC)C(=O)NNc1ccccc1
InChIKey: OEMKWSOXPLZWEX-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 278.4, ALogP 3.24, HBA 3, HBD 3, PSA 61.36, QED 0.61
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)C3CCS(=O)(=O)C3)oc2c1
InChIKey: MUXJAGSYVFMAIA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.59, ALogP 4.23, HBA 5, HBD 0, PSA 84.66, QED 0.57
Compound (SMILES): CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(OC)c(C)c1OC
InChIKey: CYPWQXLETIYPFP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.42, ALogP 3.05, HBA 7, HBD 1, PSA 103.8, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)cc1
InChIKey: LWVDRUUEKMUGRK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 378.45, ALogP 1.79, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(OC)cc1OC
InChIKey: PYELJUGFGQVPPG-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 268.34, ALogP 1.93, HBA 4, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): Cc1ncsc1C(=O)O
InChIKey: ZGWGSEUMABQEMD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 143.17, ALogP 1.15, HBA 3, HBD 1, PSA 50.19, QED 0.64
Compound (SMILES): Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCN4CCOCC4)c(=O)c32)c1
InChIKey: DGVYCBPRIQOJAD-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 473.58, ALogP 2.46, HBA 7, HBD 1, PSA 81.39, QED 0.45