lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccnc1NC(=S)NC(=O)c1cncc(Br)c1
InChIKey: ZRPIMPQECBWNSW-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 351.23, ALogP 2.67, HBA 4, HBD 2, PSA 66.91, QED 0.81
Compound (SMILES): CN(C)c1ccc(CN(CC2CCCO2)C(=O)c2ccc(Br)cc2)cc1
InChIKey: DNJJZKXNABTVLM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.35, ALogP 4.34, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): COc1ccc(C(O)(CCN2CCOCC2)c2ccccc2)cc1
InChIKey: HIXITYNFFXCAKX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 327.42, ALogP 2.65, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(C)cc2)c(C#N)c1C
InChIKey: JWBXTJSUZWEQBC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.37, ALogP 4.08, HBA 4, HBD 0, PSA 50.09, QED 0.8
Compound (SMILES): O=S(=O)(CCSc1nc2ccccc2o1)c1nc2ccccc2s1
InChIKey: WBHULXDBAWZGRT-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 376.48, ALogP 4, HBA 7, HBD 0, PSA 73.06, QED 0.49
Compound (SMILES): O=C(c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)N1CCN(c2ccccc2)CC1
InChIKey: YPSMGMMKEAMDKO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 479.39, ALogP 4.52, HBA 5, HBD 0, PSA 70.83, QED 0.54
Compound (SMILES): CCCNC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: NMTVZLQCSLQNER-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.32, ALogP 2.38, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccccc3OC)c(=O)c3ccccc32)cc1Cl
InChIKey: ZJTRXZZOAWODOQ-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 565.03, ALogP 3.57, HBA 8, HBD 2, PSA 120.66, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)COCC(=O)Nc2ccc(C)cc2)cc1
InChIKey: NRIBCRAYSZNRMB-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 328.37, ALogP 2.6, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): Cc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1-c1ccccc1
InChIKey: BPFHJLRAFPHBIF-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 379.44, ALogP 2.65, HBA 6, HBD 1, PSA 80.12, QED 0.71
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2cccc([N+](=O)[O-])c2C)n1
InChIKey: STQHKHXJGJYLEC-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.29, ALogP 2.56, HBA 5, HBD 1, PSA 98.02, QED 0.69
Compound (SMILES): CSc1nc(-c2ccccc2)nc(NC(=O)C(C)C)c1C(C)=O
InChIKey: HOOYMSMHALVFTG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.43, ALogP 3.66, HBA 5, HBD 1, PSA 71.95, QED 0.51
Compound (SMILES): CSc1nc2c(c(=O)n1Cc1ccccc1)SC(C)C2
InChIKey: FGKASDLHVGPAKM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.44, ALogP 3.05, HBA 5, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): COc1ccc(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc1OC
InChIKey: STXPJSUSUAHTSC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.46, ALogP 5.33, HBA 4, HBD 0, PSA 52.6, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIKey: MTKCSJGOGLZBIT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.47, ALogP 2.79, HBA 7, HBD 1, PSA 81.51, QED 0.72
Compound (SMILES): CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O
InChIKey: FUKRBMIZYVGFHF-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 389.88, ALogP 3.11, HBA 3, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(NC(C)=O)cc2)ccc1OCC(=O)N1CCCCC1
InChIKey: OLSKSELNRGSAFZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.51, ALogP 3.69, HBA 5, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccccn2)CC1
InChIKey: OLQANJSNMVMWOL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.95, ALogP 2.48, HBA 5, HBD 0, PSA 73.82, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(Cc3ccc(OC)c(OC)c3)o2)c1
InChIKey: LVNGDEAJYUVFDX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.47, ALogP 3.42, HBA 8, HBD 1, PSA 95.71, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(=O)c3cc(C)ccc3[nH]2)cc1
InChIKey: VCYZKLFXEAREHG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 249.31, ALogP 3.81, HBA 1, HBD 1, PSA 32.86, QED 0.7
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2c1cnn2-c1ccccc1
InChIKey: ZJWAZXMWAUBVNH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.38, ALogP 3.45, HBA 5, HBD 0, PSA 46.84, QED 0.58
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)c1
InChIKey: HTNMGCCSCQSTSG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 388.9, ALogP 3.75, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: JOBBSOPHFPVPDH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 401.49, ALogP 2.23, HBA 4, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): CC1(C)C=CC(=O)[C@]2(C)C1CC(=O)[C@]1(C)C2CC[C@@]2(C)C(c3ccoc3)OC(=O)C3OC321
InChIKey: VOKBOMKQXKLQSI-CGIHLEMESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.52, ALogP 4.2, HBA 6, HBD 0, PSA 86.11, QED 0.48
Compound (SMILES): CCC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccc(F)cc1
InChIKey: UOYNCKOPUNYWCU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.79, ALogP 3.76, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): O=C(CCCl)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: DNZSALJGCKHAON-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.8, ALogP 2.33, HBA 4, HBD 2, PSA 88.41, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)o1
InChIKey: FSSIPGOULZYBIG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.27, ALogP 2.29, HBA 6, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): CCc1ccc(-n2nc(CO)c(C(=O)NCc3cccnc3)n2)cc1
InChIKey: GNQJUPIETJSKFI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.38, ALogP 1.65, HBA 6, HBD 2, PSA 92.93, QED 0.71
Compound (SMILES): Cc1ccc(C)c(Nc2ncnc(N)c2[N+](=O)[O-])c1
InChIKey: WFUHCKMEVAOZHZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 259.27, ALogP 2.33, HBA 6, HBD 2, PSA 106.97, QED 0.65
Compound (SMILES): Cc1ccnc(Sc2ncccc2[N+](=O)[O-])n1
InChIKey: QNYBFIZQNLPGEE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 248.27, ALogP 2.24, HBA 6, HBD 0, PSA 81.81, QED 0.47
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NCc1ccco1
InChIKey: RKRCNHHERYWPCG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.14, ALogP 3.28, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)cc1
InChIKey: ZPWLTWGUTNPGCV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.54, ALogP 4.14, HBA 6, HBD 1, PSA 92.26, QED 0.58
Compound (SMILES): COc1ccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1
InChIKey: DTRMPGOCLNBTDM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 401.47, ALogP 3.67, HBA 8, HBD 1, PSA 82.57, QED 0.63
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)OC2CCOC2=O)c1
InChIKey: MEOLUKMSBZSJKV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 341.39, ALogP 1.19, HBA 6, HBD 0, PSA 89.98, QED 0.72
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)Nc2ccccc2N2CCOCC2)cc1
InChIKey: NIHQCXSTWXQTRO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 368.43, ALogP 3.13, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): Clc1cccc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c1
InChIKey: MZVIIXGDEHTFIN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.88, ALogP 4.93, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): O=C(NCCO)c1ccc2c3n(nc2c1)-c1ccccc1CO3
InChIKey: QGZHFDDNQANHBN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.33, ALogP 1.64, HBA 5, HBD 2, PSA 76.38, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cc3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: JCOJFRHGCWRIOS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.83, ALogP 3.65, HBA 4, HBD 0, PSA 45.67, QED 0.77
Compound (SMILES): CCC(C)(C(=O)NC1CCCC1)N(C(=O)c1ccccn1)c1ccc(C)cc1
InChIKey: WSVUWGPUQPSHCB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.5, ALogP 4.26, HBA 3, HBD 1, PSA 62.3, QED 0.82
Compound (SMILES): Cc1nc(=O)c(-c2ccccc2)c(C)n1CC1CCCO1
InChIKey: PGLZSWWDARWWHG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.36, ALogP 2.71, HBA 4, HBD 0, PSA 44.12, QED 0.87
Compound (SMILES): COc1cc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OC)c1OC
InChIKey: OXIMMKKMXVIEJO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 457.53, ALogP 1.22, HBA 7, HBD 3, PSA 117.81, QED 0.57
Compound (SMILES): COc1cn(-c2ccccc2)nc1C(=O)Nc1ccc(C)cc1
InChIKey: YCEWRCAQCCQWHP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.35, ALogP 3.44, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CC(C)(C)c1nn(-c2ccccc2)c2nc(O)c(CNCc3ccco3)cc12
InChIKey: VUPOJJVUDIXCJU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.46, ALogP 4.31, HBA 6, HBD 2, PSA 76.11, QED 0.54
Compound (SMILES): c1cn2c(NC3CCCC3)c(-c3ccc(N4CCOCC4)cc3)nc2cn1
InChIKey: SGMYNROCPKZXIH-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 363.47, ALogP 3.59, HBA 6, HBD 1, PSA 54.69, QED 0.77
Compound (SMILES): CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(C)cc(C)c2nc1O
InChIKey: CXFYOHBJJIJRSE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.57, ALogP 3.37, HBA 10, HBD 1, PSA 106.26, QED 0.37
Compound (SMILES): Cn1c(=O)c2nc(COc3ccc(C(C)(C)C)cc3)[nH]c2n(C)c1=O
InChIKey: FXCSOKVUMFCIKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.4, ALogP 1.84, HBA 6, HBD 1, PSA 81.91, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)/C=C/c2ccc(C)cc2)cc1OC
InChIKey: STVHTKQQTQHULN-PKNBQFBNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.41, ALogP 3.38, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): Cc1c(CCOC(=O)c2ccccc2)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-]
InChIKey: YAYRZJUVSTWFGJ-UHFFFAOYSA-M
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 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.36, ALogP 4.39, HBA 4, HBD 0, PSA 47.25, QED 0.31
Compound (SMILES): O=C1CSC(=O)N1CCOCCN1C(=O)CSC1=O
InChIKey: RDLKLGWWKVWXKV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.35, ALogP 0.39, HBA 7, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): Cc1nc(C)c(C(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: KEQDSTUCJIZMNR-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.39, ALogP 1.29, HBA 7, HBD 2, PSA 131.3, QED 0.61
Compound (SMILES): CSc1nc(C)cc(/C=C\c2ccccc2)c1C#N
InChIKey: VAIXFPMYBANHFL-HJWRWDBZSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.37, ALogP 4.15, HBA 3, HBD 0, PSA 36.68, QED 0.78
Compound (SMILES): CSc1ccc(-c2nnn(CC(=O)NCc3ccccc3)n2)cc1
InChIKey: CGSOSKVWUMVLHO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.42, ALogP 2.38, HBA 6, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)Cn2nnc(-c3nc(-c4ccccc4)no3)c2N)c1
InChIKey: SKKLXWDJNJWQIQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.39, ALogP 2.22, HBA 9, HBD 2, PSA 133.98, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(O)c(CN(Cc2cc(C(C)(C)C)ccc2O)C2CCCCC2)c1
InChIKey: KLGRWWNBLUHQPB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.64, ALogP 7.03, HBA 3, HBD 2, PSA 43.7, QED 0.54
Compound (SMILES): CCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIKey: VGURZRGFTKLITA-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.49, ALogP 3.96, HBA 6, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): CCOC(=O)C1(C)C=C(Nc2cccc(C(=O)O)c2)C(=O)N1c1cccc(C(=O)O)c1
InChIKey: WZJZGTFQLJFBRA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.41, ALogP 2.75, HBA 6, HBD 3, PSA 133.24, QED 0.58
Compound (SMILES): OC(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1c[nH]c2ccccc12
InChIKey: MXQRCYFAJZRXRA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.46, ALogP 2.75, HBA 5, HBD 2, PSA 60.96, QED 0.71
Compound (SMILES): COc1ccccc1CNC(=O)CN1C(=O)CCn2nc(-c3ccccc3)cc21
InChIKey: XZMVRIFUGWTKEX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.44, ALogP 2.61, HBA 5, HBD 1, PSA 76.46, QED 0.7
Compound (SMILES): CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: RBPDMCIXTIOLAE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 477.61, ALogP 2.63, HBA 8, HBD 1, PSA 106.42, QED 0.58
Compound (SMILES): CCOc1ccccc1CNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2
InChIKey: JCPYLTYIFXXRDI-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 411.48, ALogP 2.7, HBA 6, HBD 1, PSA 90.29, QED 0.7
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccncc3)n2n1)Nc1nccs1
InChIKey: BLQJNJLMWICXFI-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 369.44, ALogP 2.37, HBA 9, HBD 1, PSA 97.96, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1C
InChIKey: GAUQGILTWGVYPE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.33, ALogP 2.66, HBA 5, HBD 1, PSA 90.06, QED 0.69
Compound (SMILES): CN(N)c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: TZLATRIAIDVTTD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.34, ALogP 3.12, HBA 4, HBD 1, PSA 55.04, QED 0.59
Compound (SMILES): CCCCC1(C)OC(=O)C(=Cc2c[nH]c3ccccc23)C(=O)O1
InChIKey: HJWUIOACGTYYDR-UVTDQMKNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.35, ALogP 3.56, HBA 4, HBD 1, PSA 68.39, QED 0.53
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccc(Cl)s4)CC1)(C3)C2
InChIKey: CQYQLOVOXNZMEZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 486.06, ALogP 2.71, HBA 5, HBD 1, PSA 86.79, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4ccc(C)o4)c3c2N)c1
InChIKey: FJCUBKZSXNXGTE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 540.65, ALogP 6.89, HBA 7, HBD 3, PSA 119.48, QED 0.22
Compound (SMILES): CCCn1cc2c(c1-c1ccc(C)cc1)c(=O)n(C)c(=O)n2C
InChIKey: KHXYRLIHCRAYSU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.39, ALogP 2.42, HBA 5, HBD 0, PSA 48.93, QED 0.75
Compound (SMILES): Cc1c(N=N/C(C#N)=C(\O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: NPVOCODHKVIPND-MPICQEQLSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 393.83, ALogP 4.67, HBA 7, HBD 1, PSA 95.67, QED 0.4
Compound (SMILES): Cc1nonc1NC(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12
InChIKey: BWJNHXKNQNNLGJ-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 435.55, ALogP 4.52, HBA 7, HBD 1, PSA 93.8, QED 0.47
Compound (SMILES): CCN(CCCNC(=O)c1cc(Nc2ccc(OC)cc2)nc2ccccc12)c1cccc(C)c1
InChIKey: IKSMEZGMXOQNNE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.6, ALogP 5.94, HBA 5, HBD 2, PSA 66.49, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccc(Cl)cc2)cn1
InChIKey: YHPGXJXWMDNSDU-CCEZHUSRSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.72, ALogP 4.28, HBA 4, HBD 1, PSA 74.28, QED 0.56
Compound (SMILES): COc1cccc(NC(=O)CN2CC(c3ccccc3)CC2=O)c1
InChIKey: CQFOKWHVHKVEDG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 324.38, ALogP 2.65, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CC(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ALNNOYFQTDPLRZ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.47, ALogP 2.85, HBA 4, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CN2CCN(c3ccccc3)CC2)n1
InChIKey: NKJNSZPPIVCXKQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.48, ALogP 2.53, HBA 8, HBD 2, PSA 92.43, QED 0.66
Compound (SMILES): O=C(CN1CCCCCC1)NCC1CCCO1.O=C(O)C(=O)O
InChIKey: OQNAHAQZABVMHH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 240.35, ALogP 1.16, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC(C(=O)NCC1CCCO1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1
InChIKey: ZEBUGMXMEDNVLY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.49, ALogP 1.15, HBA 7, HBD 3, PSA 140.64, QED 0.62
Compound (SMILES): CC1CN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)CC(C)O1
InChIKey: XOPCLHJVZUKJRI-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 408.91, ALogP 3.39, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2s1)NC1CCCc2ccccc21
InChIKey: CMGFYLFTLDGVOF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.95, ALogP 5.24, HBA 4, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): O=C([O-])CC(=O)NC12CC3CC(CC(C3)C1)C2.[Na+]
InChIKey: GDANDSSCONTRAJ-UHFFFAOYSA-M
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 237.3, ALogP 1.55, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): COc1cc(C(C[N+](=O)[O-])c2c(C)cc3ccccn23)ccc1O
InChIKey: MUJDJMKWNQMKPR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.35, ALogP 3.37, HBA 5, HBD 1, PSA 77.01, QED 0.58
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)N(C1CCCCC1)C1CCS(=O)(=O)C1
InChIKey: KIGLPJQPSKFCKT-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 396.47, ALogP 2.32, HBA 6, HBD 0, PSA 106.82, QED 0.54
Compound (SMILES): N#C/C(=C\c1cc([N+](=O)[O-])ccc1Cl)C(N)=O
InChIKey: MEIGOGSKIWSGEW-XVNBXDOJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.63, ALogP 1.64, HBA 4, HBD 1, PSA 110.02, QED 0.38
Compound (SMILES): CN(C)c1ccc(CNn2cnnc2SCc2ccccc2F)cc1
InChIKey: QHWNOEVVYXROHF-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 357.46, ALogP 3.52, HBA 6, HBD 1, PSA 45.98, QED 0.66
Compound (SMILES): COC(=O)c1cc2oc(C)cc2n1CC(=O)N1CCCc2ccccc21
InChIKey: HCNZHWJLJVQEKZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.39, ALogP 3.31, HBA 5, HBD 0, PSA 64.68, QED 0.68
Compound (SMILES): O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)n1cccn1
InChIKey: CRVMXEUKMAQGFY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.22, ALogP 1.59, HBA 7, HBD 0, PSA 108.24, QED 0.4
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(-c3nnc(O)c4ccccc34)ccc2C)cc1
InChIKey: HOELVSRRUUVYRB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.48, ALogP 4.42, HBA 5, HBD 2, PSA 92.18, QED 0.52