lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2)c1C
InChIKey: MDIIKQOLONPVKP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.42, ALogP 3.8, HBA 6, HBD 0, PSA 74.33, QED 0.49
Compound (SMILES): CC1Cn2cc(C(=O)Nc3ccccc3C(F)(F)F)c(=O)c3c(Cl)ccc(c32)O1
InChIKey: TWYKPTJIBUEYIC-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 = 1000000 nM (pChEMBL 3)
Descriptors: MW 422.79, ALogP 4.71, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): CCOc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccc(OC)cc4)nn32)cc1
InChIKey: FLOZCYHHHHNIBS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.46, ALogP 3.13, HBA 7, HBD 2, PSA 104.29, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)CSc2oc(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: GQVPGKJUEGDWNH-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 538.65, ALogP 5.54, HBA 8, HBD 1, PSA 107.73, QED 0.28
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2nc1N1CCOCC1
InChIKey: OUBUSNRNFXCSGV-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 422.55, ALogP 4.07, HBA 6, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1nonc1-c1ccc(Br)cc1
InChIKey: XPWBRCWGIJGYIZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.25, ALogP 4.13, HBA 5, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): CCc1ccc(NC(=O)CSc2nccn2-c2ccc(OC)cc2)cc1
InChIKey: YIZNTQKZNXDQGI-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 367.47, ALogP 4.17, HBA 5, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3)no2)cc1
InChIKey: PTZBMKSGPMKOOT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 328.76, ALogP 4.26, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3ccccc3F)Nc3nc(C)cc(C)n3)c2c1
InChIKey: YLLBDXKWYLOVNL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.51, ALogP 4.16, HBA 4, HBD 3, PSA 104.29, QED 0.29
Compound (SMILES): O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)N1CCN(c2ccc(F)cc2)CC1
InChIKey: LZOIPJGRRVEEAM-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 502.57, ALogP 1.68, HBA 6, HBD 0, PSA 90.47, QED 0.62
Compound (SMILES): CCN(Cc1ccncc1)Cc1ccc(OC)c(OC)c1.O=C(O)C(=O)O
InChIKey: SJECUARHNVUGOZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 286.38, ALogP 3.12, HBA 4, HBD 0, PSA 34.59, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cnc(N3CCOCC3)c3ccccc23)CC1
InChIKey: NMCLSIVOYKIJPO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 432.52, ALogP 3.04, HBA 6, HBD 0, PSA 58.14, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3o2)c1)C(F)(F)F
InChIKey: WSPGVNXKHNEGGH-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.24, ALogP 4, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC(=O)N([C@H](COCc2ccc(C(F)(F)F)cc2)Cc2ccccc2)CC1
InChIKey: HCDJOWWPSLXMKF-SANMLTNESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 578.55, ALogP 6.23, HBA 3, HBD 0, PSA 49.85, QED 0.3
Compound (SMILES): COc1ccc(-c2nc3cccc(C)n3c2Nc2ccc(C)cc2)cc1
InChIKey: JRAOTZUXRSLSGF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Reticulocyte Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 2095, 1631 ]
Measurement: Potency = 4606.2 nM (pChEMBL 5.340000152587891)
Descriptors: MW 343.43, ALogP 5.37, HBA 4, HBD 1, PSA 38.56, QED 0.54
Compound (SMILES): COc1cc(OC)c(NC(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)cc1Cl
InChIKey: YUIUWMMIGZBRGO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 519, ALogP 4.02, HBA 8, HBD 2, PSA 119.51, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)c1
InChIKey: RLKQVNGBINYKLP-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 441.55, ALogP 3.31, HBA 4, HBD 2, PSA 95.58, QED 0.76
Compound (SMILES): COc1ccccc1/C=C/C1=CC2(C)CC1(C)C(c1ccccc1OC)CC2=O
InChIKey: ITPVSPCXOWPOBG-BUHFOSPRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.51, ALogP 5.82, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2ccncc2)CC3)cc1
InChIKey: QCWPLMOXHOOHDF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.49, ALogP 3.47, HBA 4, HBD 0, PSA 60.23, QED 0.83
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nccn2Cc2ccco2)c(C)c1
InChIKey: VJPSRAPNMAYGPR-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.46, ALogP 4.18, HBA 5, HBD 1, PSA 60.06, QED 0.67
Compound (SMILES): CC[C@H](Oc1ccc(Cl)cc1)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
InChIKey: WTPAXDRULIZRDJ-ADNJVRNUSA-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 337.85, ALogP 3.67, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(NCC(C)C)o1
InChIKey: DFQVDMBSPNQKBM-CMDGGOBGSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.36, ALogP 3.79, HBA 5, HBD 1, PSA 71.08, QED 0.88
Compound (SMILES): CSc1cccc(Nc2cc(C(=O)NCCCN(Cc3ccccc3)C(C)C)c3ccccc3n2)c1
InChIKey: OQROMGKCEQBNBG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.7, ALogP 6.73, HBA 5, HBD 2, PSA 57.26, QED 0.18
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(C)cc(C)c2)cc1
InChIKey: XGYWCGONOPYYLV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.49, ALogP 5.95, HBA 4, HBD 2, PSA 80.57, QED 0.4
Compound (SMILES): CC(C)[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: NSHVRCYMPLIDAM-TXFATKITSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 888.08, ALogP 1.09, HBA 10, HBD 11, PSA 285.97, QED 0.06
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc(Cl)c3)N2C1=O
InChIKey: OPUJUXSZNVCDHY-MVAOMIMOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 569.02, ALogP 4.99, HBA 4, HBD 2, PSA 114.02, QED 0.34
Compound (SMILES): Cc1[nH]c2ccccc2c1C1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21
InChIKey: FMMKGHRXHFQRFN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 402.88, ALogP 4.91, HBA 2, HBD 2, PSA 56.33, QED 0.51
Compound (SMILES): CCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C(C)=O)C3
InChIKey: AFIMJPDFPNLHEM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.62, ALogP 4.64, HBA 7, HBD 0, PSA 64.43, QED 0.29
Compound (SMILES): COC(=O)c1cc2sccc2n1Cc1c(C)cc(C)cc1C
InChIKey: DUWHYZJXZWZVGA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 313.42, ALogP 4.46, HBA 4, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5cccc(Cl)c5)CC4)CC3)ccc21
InChIKey: WDWKVCCWHZANEN-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 519.02, ALogP 2.53, HBA 7, HBD 0, PSA 96.07, QED 0.53
Compound (SMILES): CC(C)C[C@H]1CN=C(N(C)C)N1CCCCc1ccccc1
InChIKey: FUWJLLMBPIVROU-SFHVURJKSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 301.48, ALogP 3.66, HBA 3, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): O=C1c2ccccc2CCc2ccc(Br)cc21
InChIKey: HYKKSGGCBKGVQG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.16, ALogP 3.78, HBA 1, HBD 0, PSA 17.07, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: WCXZAWHWAGELNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 299.36, ALogP 2.67, HBA 4, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CC(C)OC(C)C3)c3ccccc3n2)o1
InChIKey: CIPMAIHFQCWOEW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  610.46 nM (pChEMBL 6.214000225067139)
Descriptors: MW 350.42, ALogP 4.05, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): COc1cc2c(=O)c(S(=O)(=O)c3ccc(F)cc3)cn(Cc3ccccc3C)c2cc1OC
InChIKey: WTSOXOSYNZEFAW-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 467.52, ALogP 4.35, HBA 6, HBD 0, PSA 74.6, QED 0.39
Compound (SMILES): O=C(c1ccc2c(Cl)c3c(nc2c1)CCCC3)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: DMPQKJDESKQWGO-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.37, ALogP 5.38, HBA 3, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F
InChIKey: KOOVOBTZSGBODC-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 371.41, ALogP 4.73, HBA 3, HBD 0, PSA 39.07, QED 0.49
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)NC1CCCC1
InChIKey: MOPNGZHKBUWPLY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 268.81, ALogP 4.1, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(C(=O)OCc3cc(=O)n4nc(C)sc4n3)c2)cc1
InChIKey: HREZUMXNUMOXBB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 464.5, ALogP 3.14, HBA 9, HBD 1, PSA 111.89, QED 0.42
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(Cc1ccccc1)C2
InChIKey: FNOKHOTYDQDLFA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.42, ALogP 2.82, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2cc(F)ccc21)NCCc1ccc(Cl)cc1
InChIKey: LRXSASAASGPPBH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.92, ALogP 5.52, HBA 3, HBD 1, PSA 34.03, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(Cl)c3)c2N)c(C)c1
InChIKey: FFSGGDXCTMJWLL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.88, ALogP 3.33, HBA 6, HBD 3, PSA 114.93, QED 0.59
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)OCC4CCCO4)cc32)c1
InChIKey: TVNUWEIVOYTHLW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 505.59, ALogP 4.63, HBA 6, HBD 0, PSA 89.98, QED 0.47
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(=O)(=O)[O-])O[C@H]2n1cnc2c(N)ncnc21.[K+]
InChIKey: BSTPAKBASXXZHO-OUTCZKRVSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.37, ALogP -0.35, HBA 11, HBD 2, PSA 160.91, QED 0.66
Compound (SMILES): CCN(C(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O)c1ccccc1F
InChIKey: KOLJUJSOVLATRJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 571.66, ALogP 2.26, HBA 10, HBD 0, PSA 121.6, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)c2oc3c(c2C)-c2nn(Cc4ccccc4Cl)cc2CC3)cc1OC
InChIKey: YKHIVOMLACQQCT-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 477.95, ALogP 5.52, HBA 6, HBD 1, PSA 78.52, QED 0.4
Compound (SMILES): CCCCNc1c(-c2cccc(-c3cc(C(C)=O)cs3)c2)nc2ccc(C)cn12.O=C(O)C(F)(F)F
InChIKey: QODZEJVCVJWKNT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64556 nM (pChEMBL 4.190000057220459)
Descriptors: MW 403.55, ALogP 6.45, HBA 5, HBD 1, PSA 46.4, QED 0.28
Compound (SMILES): C[C@]1(C(=O)NCC2CC2)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1
InChIKey: PMMMYBVRPOMCKM-XUZZJYLKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.48, ALogP 3.59, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: TVGBBGIZGMGSKQ-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 519, ALogP 5.55, HBA 8, HBD 1, PSA 111.64, QED 0.29
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)c1
InChIKey: XXHOQNIJCFLKKZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.53, ALogP 3.09, HBA 7, HBD 1, PSA 82.45, QED 0.65
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1)c1cccc(F)c1
InChIKey: OPDIXAXPMUZGCL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.48, ALogP 3.07, HBA 6, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2CC(=O)NC(C)c1ccccc1
InChIKey: ZRUMJKWRYDAKCM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.48, ALogP 3.59, HBA 5, HBD 1, PSA 68.92, QED 0.56
Compound (SMILES): Cc1cc(C)c2c(CC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)coc2c1
InChIKey: GDDLLRFFZZSSFB-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 436.49, ALogP 3.82, HBA 6, HBD 2, PSA 114.19, QED 0.47
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIKey: BTHJSNREEQWFKW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.45, ALogP 5.34, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: UFXQDGLLCJCKHJ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.87, ALogP 4.99, HBA 5, HBD 2, PSA 89.8, QED 0.55
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)Nc4ccccc4C(F)(F)F)cc32)c1
InChIKey: MFIKSLFXAUXAFQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 564.59, ALogP 6.57, HBA 4, HBD 1, PSA 83.55, QED 0.3
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4cc(C)sc4n3)c2)cc1
InChIKey: GWPCYCGTVUYSFW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.51, ALogP 4.29, HBA 7, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(CCC#N)c2=O)cc1
InChIKey: UJWYVAMHMZLUBD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.42, ALogP 1.61, HBA 9, HBD 0, PSA 106.16, QED 0.64
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccccc1)CCS2
InChIKey: YMHVYIFOOXBFJB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.98, ALogP 5.42, HBA 3, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CC(C(=O)Nc1ccc(Br)cc1)N(C)CC(=O)NCc1ccco1
InChIKey: VMHWVNDWXCNVTG-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 394.27, ALogP 2.62, HBA 4, HBD 2, PSA 74.58, QED 0.76
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)cc2)sc2nc3n(c(=O)c12)CCCCC3
InChIKey: YYQFCOQDUNKSSC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.92, ALogP 4.08, HBA 5, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): Cn1c(=O)c2cc(C(=O)NC3CCCCCC3)sc2c2ccccc21
InChIKey: RNORESOBBRHFCH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.48, ALogP 4.21, HBA 4, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): C#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3C)cc2)n1
InChIKey: RDMJBZNCZAEHGQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.49, ALogP 3.15, HBA 6, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): COc1ccc(CCN2CC(C(=O)N(C)Cc3c(C)n[nH]c3C)CCC2=O)cc1
InChIKey: SMJZLQIUHRRTDS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.51, ALogP 2.47, HBA 4, HBD 1, PSA 78.53, QED 0.78
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Cc1c2ccccc2nc2ccccc12.Cl
InChIKey: BVCVPWKWOSOVKB-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 392.48, ALogP 4.36, HBA 4, HBD 1, PSA 68.29, QED 0.51
Compound (SMILES): Cc1cccn2c(=O)cc(COc3cccc(NC(=O)c4cccc(Cl)c4)c3)nc12
InChIKey: SJJOWESHYMRDTR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 419.87, ALogP 4.49, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): COc1ccc([C@H]2CC(=O)C=C(c3cccc(Cl)c3O)C2)cc1OC
InChIKey: INVWNJRBKWRCOG-CYBMUJFWSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  4360 nM (pChEMBL 5.361000061035156)
Descriptors: MW 358.82, ALogP 4.59, HBA 4, HBD 1, PSA 55.76, QED 0.87
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2CC1=O
InChIKey: UKSKSIFYCHCZDG-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 244.25, ALogP 2.08, HBA 4, HBD 0, PSA 56.51, QED 0.67
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cnc4ccccc4n23)c1
InChIKey: SVOYGXCOZKYZRH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 370.41, ALogP 3.01, HBA 6, HBD 0, PSA 61.3, QED 0.46
Compound (SMILES): CCN(C(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O)c1cccc(C(F)(F)F)c1
InChIKey: FQUPJVXUOVUGCA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.46, ALogP 4.45, HBA 5, HBD 0, PSA 68.09, QED 0.42
Compound (SMILES): COc1ccccc1-n1cc(-c2ccc(C)cc2)nc1S
InChIKey: XNTCJOYWOBRSFN-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 296.4, ALogP 4.15, HBA 4, HBD 1, PSA 27.05, QED 0.74
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: OYLLFHWSGUDWCO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.46, ALogP 3.91, HBA 6, HBD 2, PSA 97.39, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(CSc3nnc(C)n4c3cc3oc(C)cc34)c(C)o2)cc1OC
InChIKey: TWDKYNHFGMAVDZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.52, ALogP 5.37, HBA 9, HBD 0, PSA 87.82, QED 0.32
Compound (SMILES): CCOc1ccccc1OCCC(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C
InChIKey: ITANRCKTGUTSEP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.5, ALogP 3.84, HBA 7, HBD 1, PSA 91.68, QED 0.48
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCOC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12
InChIKey: CWEMVEBHUJPYDU-NHJGUMJVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 516.6, ALogP 2.92, HBA 8, HBD 0, PSA 118.05, QED 0.36
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: AHFZDNYNXFMRFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 5 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 = 10590 nM (pChEMBL 4.96999979019165)
Descriptors: MW 409.96, ALogP 5.35, HBA 2, HBD 2, PSA 48.13, QED 0.58
Compound (SMILES): COc1cc(OC)c(C2Nc3c(C)cccc3-c3cc(C)nn32)cc1OC
InChIKey: GYMXSWLOCSEYEX-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 365.43, ALogP 4.17, HBA 6, HBD 1, PSA 57.54, QED 0.75
Compound (SMILES): COc1ccccc1OCCNC(=O)c1ccc2c(c1)OCCO2
InChIKey: IXNGQTOSHFQZKS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 329.35, ALogP 2.28, HBA 5, HBD 1, PSA 66.02, QED 0.82
Compound (SMILES): COC(=O)NC/C=C\c1nc(CC/C=C\C(=O)O[C@H]2C[C@H]3CC(=O)O[C@@H](/C=C\CC(C)C)C[C@@H]4CC[C@H](C)[C@H](C[C@@H](OC)C[C@H](C2)O3)O4)co1
InChIKey: ZZQYLRUTULGFDB-OHJDGCPNSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 700.87, ALogP 6.28, HBA 11, HBD 1, PSA 144.65, QED 0.11
Compound (SMILES): CC1CCN(c2ccc(-c3ccc(NC(=O)c4ccco4)cc3)nn2)CC1
InChIKey: AGTMUCPKEASPJL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 22136 nM (pChEMBL 4.659999847412109)
Descriptors: MW 362.43, ALogP 4.23, HBA 5, HBD 1, PSA 71.26, QED 0.75
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(-n2c(S)nnc2-c2ccco2)c1
InChIKey: CPCPIAGAKLVLHU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.73, ALogP 4.49, HBA 5, HBD 1, PSA 43.85, QED 0.7
Compound (SMILES): CN1CCCN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21.Cl
InChIKey: UXLOOZVOBOKFRO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.44, ALogP 2.67, HBA 5, HBD 0, PSA 66.4, QED 0.71
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: POWSKWKTXLYDNZ-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 480.59, ALogP 3.74, HBA 5, HBD 1, PSA 84.94, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIKey: BVYMSMFCBLNVNK-MHZLTWQESA-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 611.7, ALogP 4.45, HBA 7, HBD 4, PSA 151.51, QED 0.17
Compound (SMILES): COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]3(C)c4[nH]c5cc(-c6ccco6)ccc5c4CCN3C2=O)cc1OC
InChIKey: XTXZOEWKUPPQSN-WKHFYTRQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 654.81, ALogP 6.03, HBA 6, HBD 2, PSA 117.11, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2cccc(C)c2)cc1OC
InChIKey: KGFZGBLWADBVPD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.56, ALogP 3.77, HBA 5, HBD 1, PSA 84.94, QED 0.6