lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3nc(SC(C)C)ncc3Cl)sc2c1
InChIKey: WNXKUAWTPVUVKG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.94, ALogP 4.89, HBA 7, HBD 1, PSA 77, QED 0.46
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c(Nc3ccc4ccccc4c3)o2)cc1
InChIKey: ZVJJIEDAUWXNNO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.43, ALogP 6.91, HBA 3, HBD 1, PSA 38.06, QED 0.38
Compound (SMILES): CCCCCSc1nnc(-c2ccc(Br)cc2)o1
InChIKey: PCLLTHKLTLUJQK-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 327.25, ALogP 4.78, HBA 4, HBD 0, PSA 38.92, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)C(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: YQRCJTJMKCONSN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 435.45, ALogP 5.05, HBA 4, HBD 0, PSA 46.09, QED 0.31
Compound (SMILES): C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1
InChIKey: KVNQZVOXEZCBRJ-PECRYQBZSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 474.65, ALogP 6.97, HBA 6, HBD 0, PSA 63.75, QED 0.27
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2ccccc2)N2CCN(CCO)CC2)c1=O
InChIKey: LRCCPTKNXCKSLU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.51, ALogP 1.21, HBA 7, HBD 2, PSA 78.17, QED 0.69
Compound (SMILES): CC1CCc2nc(NC(=O)COc3ccc(C(C)(C)C)cc3)sc2C1
InChIKey: WQLCRUHUSOHVMO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.51, ALogP 4.58, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIKey: FLVVNSBDSDHECI-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.48, ALogP 2.94, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): CCC#CCOCC(=O)Nc1ccccc1
InChIKey: GOTDFSXZIGCZJJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 217.27, ALogP 2.06, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(SCC(=O)Nc3ccc(F)cc3)o2)cc1
InChIKey: URRMXIJGBHNTLK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 496.59, ALogP 5.66, HBA 6, HBD 1, PSA 89.27, QED 0.33
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccc(C)cc3)[nH]2)cc1OC
InChIKey: YFQYUIJXNDWYAA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 517.61, ALogP 5.57, HBA 7, HBD 2, PSA 94.7, QED 0.3
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sc4ccccc4c32)c1
InChIKey: QOIOQJOVQSJUOI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 489.53, ALogP 4.21, HBA 7, HBD 1, PSA 82.33, QED 0.39
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1cc2ccc3cccnc3c2[nH]1
InChIKey: JUZICVKIHKEPQO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.39, ALogP 4.15, HBA 4, HBD 2, PSA 84.08, QED 0.54
Compound (SMILES): Cc1ccc(CNC(=O)Cc2csc3ccccc23)cc1
InChIKey: XGMIDXGDIZLYHF-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 295.41, ALogP 4.07, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): NCC1OC(O[C@@H]2[C@H](O)[C@@H](OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)O[C@@H]2CO)C(N)C(O)C1O.O=S(=O)(O)O
InChIKey: LJRDOKAZOAKLDU-WGRPVRQQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 615.63, ALogP -8.86, HBA 19, HBD 13, PSA 347.32, QED 0.11
Compound (SMILES): Cc1nn(CC(=O)c2cc(C)n(Cc3ccccc3)c2C)c(C)c1[N+](=O)[O-]
InChIKey: GUZSANWAYUSMHK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 366.42, ALogP 3.76, HBA 6, HBD 0, PSA 82.96, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@H]1O.[Li+].[Li+]
InChIKey: HCFGXDSDFWEJAW-OADZZEPASA-L
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 505.21, ALogP -1.52, HBA 13, HBD 7, PSA 269.9, QED 0.2
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: FPNBUSZGIHCSQT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 491.57, ALogP 0.83, HBA 7, HBD 2, PSA 123.27, QED 0.5
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(C(=O)NCCN(CC)CC)cc2)ccc1OCC(=O)N1CCOCC1
InChIKey: ULEVPZXSFJNLLR-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 526.63, ALogP 2.65, HBA 7, HBD 2, PSA 109.44, QED 0.41
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCC(CN2CCCCCC2)CC1
InChIKey: RHNRFYKRFLJAAB-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 379.93, ALogP 4.47, HBA 3, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): Cc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NC4CCCCC4)cc32)c1
InChIKey: WDNGUEQQIDWYSL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.61, ALogP 6.37, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)N1CCOCC1
InChIKey: JTUQZRMKDDQMRF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 454.94, ALogP 3.47, HBA 6, HBD 1, PSA 80.22, QED 0.38
Compound (SMILES): COCC(=O)N1CCC2(CC1)CCN(c1ccccc1)CC2
InChIKey: OTIAGKSCJZUCOM-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 302.42, ALogP 2.54, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCOc1ccc(-c2ccc(CO)o2)cc1N
InChIKey: YXYWXQFOEXAMRV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 233.27, ALogP 2.42, HBA 4, HBD 2, PSA 68.62, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)Cn2nc(C)c3nn(-c4ccc(Cl)cc4)c(C)c3c2=O)cc1
InChIKey: GZYMFPZHCHYTFS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.91, ALogP 3.18, HBA 7, HBD 1, PSA 91.04, QED 0.49
Compound (SMILES): Cc1cc(O)cc(O)c1C(=O)OC1(C)C(=O)C=C2C=C(/C=C/CO)OC=C2C1=O
InChIKey: NXJNWGPNUAVXHT-ONEGZZNKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.37, ALogP 1.75, HBA 8, HBD 3, PSA 130.36, QED 0.52
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)C(C)n1nc(C)n2c(cc3occc32)c1=O
InChIKey: NGFJJAOHTUDWSE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.3, ALogP 3.2, HBA 7, HBD 1, PSA 90.77, QED 0.5
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCO4)c(-c3ccc(Cl)cc3)nc2c1
InChIKey: FRQLFNUYWCUMCL-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 377.83, ALogP 5.44, HBA 5, HBD 1, PSA 47.79, QED 0.52
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3nc(C)c4sc5ccccc5c4c3=O)CC2C)c1
InChIKey: DWKAXKXWSAPRST-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 446.58, ALogP 3.97, HBA 6, HBD 0, PSA 58.44, QED 0.48
Compound (SMILES): CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCCC4)c(=O)c3c2)cc1
InChIKey: IXVKOQDTRKXQNX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.59, ALogP 4.51, HBA 4, HBD 3, PSA 108.13, QED 0.5
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)Nc4cc(C)cc(C)c4)C3)cc2CC1C
InChIKey: ZNOAYIBUHQKWSP-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 10357 nM (pChEMBL 4.989999771118164)
Descriptors: MW 469.61, ALogP 3.64, HBA 4, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): COc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)c(OC)c1OC
InChIKey: BSLBHNQJRYOUGK-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.47, ALogP 3.09, HBA 8, HBD 1, PSA 100.39, QED 0.67
Compound (SMILES): Fc1cccc(-c2nnn3c2nc(NC2CCCCC2)c2ccccc23)c1
InChIKey: KZOQNTZGQJMJGV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.42, ALogP 4.83, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): Nc1nc2ccccc2n1C(=O)c1ccc(Cl)cc1Cl
InChIKey: ZVNGHTIRSFCPFO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.15, ALogP 3.61, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): Cc1ccccc1C(=O)OCc1cc(=O)n2nc(C(C)C)sc2n1
InChIKey: VXAXBJXPMHXKKQ-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 343.41, ALogP 2.94, HBA 7, HBD 0, PSA 73.56, QED 0.68
Compound (SMILES): CCOc1ccccc1/C=C/c1onc(C)c1S(=O)(=O)N1CCC(C(=O)NC)CC1
InChIKey: LJUCOZNYBJTSTC-MDZDMXLPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 433.53, ALogP 2.7, HBA 6, HBD 1, PSA 101.74, QED 0.72
Compound (SMILES): CCCCCCCC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C
InChIKey: KSIHLIOMJQARKR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.88, ALogP 4.03, HBA 5, HBD 0, PSA 63.68, QED 0.38
Compound (SMILES): C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1
InChIKey: RGSUZUQISVAJJF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.28, ALogP 2.56, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cccc(F)c3)c2)c1C
InChIKey: MQNIBMHMOPHKPG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.49, ALogP 6.02, HBA 4, HBD 1, PSA 60.33, QED 0.37
Compound (SMILES): CC(C)c1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1
InChIKey: KRHOVEUPNKZUMH-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.56, ALogP 3.47, HBA 5, HBD 0, PSA 63.68, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1
InChIKey: LJHVRUVWNYVVKS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.56, ALogP 4.03, HBA 5, HBD 2, PSA 104.39, QED 0.44
Compound (SMILES): COc1cc2nc(SCc3ccc(F)cc3)n3nc(CCn4c(C)nc5ccccc54)nc3c2cc1OC
InChIKey: SKFAVQRFYSKWMV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 528.61, ALogP 5.63, HBA 9, HBD 0, PSA 79.36, QED 0.19
Compound (SMILES): O=C(CCn1cnc2ccccc2c1=O)NCc1ccccc1
InChIKey: CPGNCKUWKOSBMO-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 307.35, ALogP 2.1, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CCc1ccc(CNC(=O)c2ccc(-c3nc(CSc4ccc(C)cc4)c(C)o3)cc2)cc1
InChIKey: PFKHUGOXNAODGS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.61, ALogP 6.74, HBA 4, HBD 1, PSA 55.13, QED 0.3
Compound (SMILES): Cc1ccc(CSc2ncc(Cl)c(C(=O)Oc3ccc(F)cc3)n2)cc1
InChIKey: SGMXGWPQSXSLGU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.85, ALogP 5.09, HBA 5, HBD 0, PSA 52.08, QED 0.26
Compound (SMILES): Cn1c(CNc2ccc(Br)cc2)nc2ccccc21
InChIKey: DAMPPXDFGMIGTC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.2, ALogP 3.95, HBA 3, HBD 1, PSA 29.85, QED 0.79
Compound (SMILES): CCn1cnc2c(NCCc3cccnc3)nc(C#N)nc21
InChIKey: QTMQCIZVGZBCJM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 1.77, HBA 7, HBD 1, PSA 92.31, QED 0.77
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)CC(C)C)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: DCJLYHRMJFOPPT-WLLFIKOWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 796.02, ALogP -0.7, HBA 11, HBD 11, PSA 296.2, QED 0.05
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4cccc(Cl)c4)ccc32)cc1
InChIKey: BKTYNNAVECIQOW-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 440.95, ALogP 5.04, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): CC(=O)OCC1OC(C#CCC2CCCCC2)C=CC1OC(C)=O
InChIKey: OHMMHNPRESOTFE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.41, ALogP 2.78, HBA 5, HBD 0, PSA 61.83, QED 0.45
Compound (SMILES): COc1cc(C2CC(=O)Nc3ccc4ccccc4c32)ccc1OC(=O)C(C)C
InChIKey: OIHPEKGZYMNSJC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.45, ALogP 4.88, HBA 4, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): COc1cccc(/C=C2\CCC(C3CCCC3)C2=O)c1OC
InChIKey: QFCPGGBPTDDVEU-WYMLVPIESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.4, ALogP 4.26, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3ccc(NC(=O)c4ccc(F)cc4)cc3C(=O)O)CC2)cc1
InChIKey: NROHNKMSWWFSHV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.49, ALogP 4.31, HBA 5, HBD 2, PSA 89.95, QED 0.53
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(C)cc3)ccc21
InChIKey: MYECPPORXHALPR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.46, ALogP 2.77, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CCCC2)cc1
InChIKey: OWOYMUIZUPVFDZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 449.55, ALogP 4.89, HBA 4, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): COC(=O)N1CCC2(CCN(C(=O)NC(C)C)CC2)CC1
InChIKey: DFIVKYIIJATGBG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.4, ALogP 2.05, HBA 3, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): CCOc1ccc(C2Nc3c(C)cccc3-c3cc(C)nn32)cc1
InChIKey: XRSQFHCCMYRKDL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.41, ALogP 4.54, HBA 4, HBD 1, PSA 39.08, QED 0.77
Compound (SMILES): COCCNc1cc(-c2ccccc2C)ncn1
InChIKey: LUZYHBAKNVRWTA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.31, ALogP 2.51, HBA 4, HBD 1, PSA 47.04, QED 0.82
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cncnc2n1Cc1ccccc1Cl
InChIKey: AQDBKTIMLZJUFZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.85, ALogP 3.67, HBA 5, HBD 0, PSA 60.67, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)NCc2ccccc2Cl)c1C
InChIKey: XJBWMDGRFKDSJT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.93, ALogP 5, HBA 4, HBD 1, PSA 60.33, QED 0.52
Compound (SMILES): CCOc1cc(CNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)ccc1OC
InChIKey: RLIAJDDMQJSSFO-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 482.54, ALogP 4.03, HBA 7, HBD 1, PSA 86.86, QED 0.36
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3C)c2c1
InChIKey: LEFSKDLSUQIMBU-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.45, ALogP 4.6, HBA 4, HBD 2, PSA 62.83, QED 0.53
Compound (SMILES): Cc1oc(-c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)nc1CSc1ccccc1
InChIKey: KGYHZNKZIJSSAK-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 463, ALogP 6.57, HBA 4, HBD 1, PSA 55.13, QED 0.3
Compound (SMILES): c1cn(-c2cc(-c3ccc4c(c3)OCO4)ncn2)cn1
InChIKey: YHWRPLDDIPDBJT-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.26, ALogP 2.06, HBA 6, HBD 0, PSA 62.06, QED 0.71
Compound (SMILES): CCc1cccc(NC(c2nnc(-c3ccccc3)o2)c2ccc(F)cc2Cl)c1
InChIKey: QXNOIYROOBBHCJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.88, ALogP 6.29, HBA 4, HBD 1, PSA 50.95, QED 0.41
Compound (SMILES): Cc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1
InChIKey: QXYJSPUBVIIGRW-IZHYLOQSSA-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 400.5, ALogP 5.53, HBA 5, HBD 0, PSA 35.75, QED 0.45
Compound (SMILES): COc1cc2nc(SCC(=O)Nc3ccccc3C)n3nc(CCn4c(C)nc5ccccc54)nc3c2cc1OC
InChIKey: RIIMNNYJHXFTQF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 567.68, ALogP 5.23, HBA 10, HBD 1, PSA 108.46, QED 0.19
Compound (SMILES): C[C@@]12C=CC(=O)C=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: LUJVUUWNAPIQQI-KHBYOQIMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.4, ALogP 3.86, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): Cc1cnc(CNc2nc(-c3cccc(NS(C)(=O)=O)c3)nc3ccccc23)cn1
InChIKey: FFIHPLFDTQQFOP-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.5, ALogP 3.38, HBA 7, HBD 2, PSA 109.76, QED 0.49
Compound (SMILES): CCCCCCCC#Cc1ccccc1C(NC(=O)OC)C(C(=O)OC)C(=O)OC
InChIKey: TUTSNPUQCJOVLY-UHFFFAOYSA-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 417.5, ALogP 3.76, HBA 6, HBD 1, PSA 90.93, QED 0.2
Compound (SMILES): CCc1ncc(CO)n1Cc1cccc2ccccc12
InChIKey: IECRHZFXYLMNLU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 266.34, ALogP 3.14, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCC(c2ccc(Cl)cc2)N2CCOCC2)cc1
InChIKey: HVYAJLGHIGRSKE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.95, ALogP 4.44, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCc3ccc(Cl)cc3)[nH]n2)cc1
InChIKey: VMYMHACGQVDKHG-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 355.83, ALogP 3.71, HBA 3, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): Cc1c(CCC(=O)NCCCn2ccnc2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
InChIKey: UZOWNJLPOYFYLR-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 447.54, ALogP 4.37, HBA 6, HBD 1, PSA 90.27, QED 0.34
Compound (SMILES): O=C(CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: NXVITZCQTVTEGC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.47, ALogP 3.97, HBA 8, HBD 1, PSA 115.84, QED 0.27
Compound (SMILES): CC1CN(C(=O)CCC(=O)NC(C)c2ccccc2)c2cc(Cl)ccc2O1
InChIKey: XFVLKMXRPHNVFH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.88, ALogP 4.11, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CCCCC(CC)CNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: NLUKEYSFLSZKCA-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 466.67, ALogP 4.11, HBA 6, HBD 2, PSA 101.05, QED 0.52
Compound (SMILES): CC[C@@]1(C2OC(C3O[C@](O)(CC)C(C)CC3C)CC2C)CCC([C@@]2(C)CCC3(CC(O)[C@H](C)[C@@H](C(C)C(OC)[C@@H](C)C(=O)[O-])O3)O2)O1.[Na+]
InChIKey: GYPNBQUSNIBSGD-ZFSGRZELSA-M
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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 668.91, ALogP 5.69, HBA 9, HBD 3, PSA 133.14, QED 0.27
Compound (SMILES): C/C(CCN1CCCc2nc(C)c(C)cc21)=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C
InChIKey: SOEZGJOMFHFLST-QUSLYVOKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 451.66, ALogP 6.11, HBA 5, HBD 0, PSA 46.95, QED 0.31
Compound (SMILES): COc1ccc(CNC(=O)c2c(O)nc3cc(C)ccn3c2=O)cc1
InChIKey: DXFDVBFZAYBIHI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.35, ALogP 1.65, HBA 6, HBD 2, PSA 92.93, QED 0.75
Compound (SMILES): NC[C@@H](O)CSCc1ccc(Cl)cc1
InChIKey: LENRNEIYYCBCBL-SNVBAGLBSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 231.75, ALogP 1.89, HBA 3, HBD 2, PSA 46.25, QED 0.81
Compound (SMILES): O=C(CSc1nc(O)c(C/C=C/c2ccccc2)c(=O)[nH]1)Nc1cccc(F)c1
InChIKey: XTXISQHVGXKCQH-XBXARRHUSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.46, ALogP 3.6, HBA 5, HBD 3, PSA 95.08, QED 0.41
Compound (SMILES): COc1ccccc1CNC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: MCHHSWLALICWPO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 491.57, ALogP 2.53, HBA 6, HBD 2, PSA 86.8, QED 0.47
Compound (SMILES): CCc1sc(-c2cc3ccccc3oc2=O)nc1-c1ccc(C)cc1
InChIKey: GXVAUBUSWBADKU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.44, ALogP 5.45, HBA 4, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): CCN1CCN(Cc2nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3n2CC)CC1
InChIKey: SFUKXXVIVFJSFI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.52, ALogP 3.35, HBA 7, HBD 1, PSA 96.54, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIKey: NSGBORVYWHXPRH-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 404.5, ALogP 4.28, HBA 5, HBD 2, PSA 83.98, QED 0.5