lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1cccc2c1CCNC2=O)Nc1cccc(F)c1
InChIKey: DIAXRWXYSJGKDO-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 314.32, ALogP 2.13, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): COc1cccc(Cn2nc(SC)c(S(=O)(=O)c3ccccc3)c2N(C(C)=O)C(C)=O)c1
InChIKey: WLIXGEFHZQIUHL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.58, ALogP 3.39, HBA 8, HBD 0, PSA 98.57, QED 0.49
Compound (SMILES): CCC(C)NC(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1
InChIKey: HZUFRYXMRCHXNI-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 443.57, ALogP 2.95, HBA 4, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): O=C(Nc1nc2c(F)cccc2s1)C1CC1
InChIKey: WLYDTCOJYONVPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 236.27, ALogP 2.78, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc(C)cc4)C3)c21
InChIKey: GRCPSEVAFUBLIF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 548.5, ALogP 3.77, HBA 4, HBD 1, PSA 86.79, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)NCc3ccco3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIKey: QUEVTYBMNOBPEI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.51, ALogP 2, HBA 9, HBD 1, PSA 112.02, QED 0.35
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccccc12
InChIKey: XTXNIGDRPCSUSU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 465.4, ALogP 5.06, HBA 4, HBD 0, PSA 49.85, QED 0.53
Compound (SMILES): CC(=O)c1ccc(N2C(=O)N(CC(=O)c3ccc(F)cc3)c3ccccc3S2(=O)=O)cc1
InChIKey: OSBZLLBLMMPPRW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.46, ALogP 4.05, HBA 5, HBD 0, PSA 91.83, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)Nc2sccc2C(N)=O)cc1
InChIKey: YRHUWQGXMGZCHK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.44, ALogP 1.96, HBA 5, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): Cc1noc(C)c1-c1cncnc1NCCN1CCOCC1
InChIKey: JDKUKEQVSGBEOV-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 303.37, ALogP 1.49, HBA 7, HBD 1, PSA 76.31, QED 0.9
Compound (SMILES): Cc1ccc(N(Cc2cccs2)C(=O)COc2ccccc2[N+](=O)[O-])cc1
InChIKey: NQVCLJXGOREESA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.44, ALogP 4.58, HBA 5, HBD 0, PSA 72.68, QED 0.44
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@H]3CC[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2
InChIKey: HSLMINAHZCIXNG-ZGPCQGFOSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 556.57, ALogP 1.21, HBA 11, HBD 3, PSA 160.49, QED 0.3
Compound (SMILES): COC(=O)CCCn1c(-c2ccc(C)cc2)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIKey: OMYFTRGCINBYHX-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 423.47, ALogP 1.92, HBA 9, HBD 0, PSA 92.53, QED 0.46
Compound (SMILES): CC(C)CN(C(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: DKZZRYCJAQWEST-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 541, ALogP 3.02, HBA 8, HBD 2, PSA 144.56, QED 0.28
Compound (SMILES): COc1ccccc1NC(=O)C(=O)c1cc(C)n(-c2ccccc2F)c1C
InChIKey: UYGFVGTYHMCEMH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.39, ALogP 4.06, HBA 4, HBD 1, PSA 60.33, QED 0.55
Compound (SMILES): CC[C@@]12C=C(/C=C/c3ccccc3)[C@](CC)(C1)[C@H](c1ccccc1)CC2=O
InChIKey: NLQQTNRSVHYIMW-RRHUMNCGSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.51, ALogP 6.58, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@]21C
InChIKey: POZRVZJJTULAOH-HNJSAKBSSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): Cc1ccnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c1
InChIKey: GPKDFWOEPDEKJB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 436.54, ALogP 3.15, HBA 5, HBD 1, PSA 82.61, QED 0.66
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIKey: YGYBXXDHJQONLC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 486.46, ALogP 5.03, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): O=C(NCCSCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: UQESZKBRUSRKHS-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 467.06, ALogP 3.93, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): O=C(NC1CCC(O)CC1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: GYGCKIIQBPCYQS-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 380.88, ALogP 4.59, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)CCc2cn(C)c3ccccc23)c1
InChIKey: RQIRIJGLZFZBEA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 366.46, ALogP 3.49, HBA 4, HBD 1, PSA 52.49, QED 0.66
Compound (SMILES): O=C(c1ccccc1)c1cn(Cc2ccc(F)cc2)c2ccccc2c1=O
InChIKey: YDWRJPXUDYQDCR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.38, ALogP 4.42, HBA 3, HBD 0, PSA 39.07, QED 0.51
Compound (SMILES): CC(C)(C)N1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@@H]3CC[C@@H]2C1=O
InChIKey: JRWHGOIVBIXHMI-NOVVLQSDSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 478.54, ALogP 1.08, HBA 9, HBD 3, PSA 142.03, QED 0.39
Compound (SMILES): COc1cccc(N2CC(NC(=O)c3cc4ccccc4o3)CC2=O)c1
InChIKey: PQXURCZOMBLJEC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.37, ALogP 2.98, HBA 4, HBD 1, PSA 71.78, QED 0.79
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3cc(C(=O)Nc4ccc(Oc5ccccc5)cc4)ccc3F)CC2)c1C
InChIKey: LYFAGBDJDPPKRP-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 559.66, ALogP 6, HBA 5, HBD 1, PSA 78.95, QED 0.3
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)COC(=O)CCC1CCCC1
InChIKey: LEQMCASZGFRDFR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.41, ALogP 3.32, HBA 5, HBD 1, PSA 81.7, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCc3ccsc3)cnn2-c2ccccc2Cl)CC1
InChIKey: NARALNKMDCGZRD-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 515.08, ALogP 5.67, HBA 6, HBD 1, PSA 76.46, QED 0.46
Compound (SMILES): CC1C(=O)CCC2[C@]1(C)CCC1[C@]2(C)CC[C@@]2(C)C3CC(C)(C)CC[C@]3(C)CC[C@@]12C
InChIKey: OFMXGFHWLZPCFL-LGWUYUPWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.73, ALogP 8.46, HBA 1, HBD 0, PSA 17.07, QED 0.38
Compound (SMILES): CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCc2ccco2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C)C(C)C
InChIKey: NZHCILSTURHAAW-GYHLDHQBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 584.72, ALogP 5.61, HBA 5, HBD 2, PSA 111.79, QED 0.28
Compound (SMILES): CCc1nn(CCCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(=O)c2cc3occc3n12
InChIKey: LZFPCIBYCSRSTJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.98, ALogP 3.9, HBA 7, HBD 0, PSA 75.99, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)c2c(NC(=O)c3cccc(C)c3)sc3c2CCCC3)cc1
InChIKey: VBDFNVOTGMCZSF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.53, ALogP 5.45, HBA 4, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): CCC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc(C(F)(F)F)cc1
InChIKey: ZJEILNFETXCMAH-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 399.46, ALogP 6.01, HBA 1, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1
InChIKey: VHHVPDKNKPNKHY-JDXGNMNLSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 491.65, ALogP 6.03, HBA 4, HBD 1, PSA 58.22, QED 0.35
Compound (SMILES): O=C(COC(=O)c1cc(Br)ccc1O)NC1CCCCCC1
InChIKey: GLUNWAZDMNCRKE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 370.24, ALogP 3.15, HBA 4, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)NCC(C)c1ccccc1)n(C)c(=O)c(=O)n2C
InChIKey: UXAIHRHEPCNMRX-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 401.49, ALogP 1.63, HBA 6, HBD 1, PSA 90.17, QED 0.66
Compound (SMILES): CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)c(Cl)c1)CCN(C(C)=O)C3
InChIKey: QLVOOKBYAXHEKE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.96, ALogP 4.04, HBA 6, HBD 0, PSA 55.2, QED 0.46
Compound (SMILES): O=C(NC1CC(=O)N(c2ccc(F)cc2)C1)c1ccc2c(c1)OCO2
InChIKey: BMEGAPIYZBVPKY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 342.33, ALogP 2.09, HBA 4, HBD 1, PSA 67.87, QED 0.93
Compound (SMILES): CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCS(=O)(=O)C1
InChIKey: DOGSCYUMQHFEIB-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 414.55, ALogP 1.51, HBA 5, HBD 0, PSA 91.83, QED 0.73
Compound (SMILES): CCCCNC(=O)C(CC)Sc1nnc(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)n1
InChIKey: CUATYEHVFXUJSB-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 526.66, ALogP 5.03, HBA 9, HBD 1, PSA 104.69, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(C)c(CCNC(=O)c3cccs3)s2)cc1
InChIKey: ORQJFYZUCFPVKO-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 358.49, ALogP 4.16, HBA 5, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): COc1cc(CN(C(=O)COc2ccc(C)c(C)c2)c2ccccn2)cc(OC)c1OC
InChIKey: KTBUIFPNUAKSLY-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 436.51, ALogP 4.34, HBA 6, HBD 0, PSA 70.12, QED 0.5
Compound (SMILES): COc1cccc(CNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)c1OC
InChIKey: XMSARKQVMTWAGC-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 423.44, ALogP 3.12, HBA 6, HBD 1, PSA 73.97, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCn1c(=O)c2cccn2c2ccccc21
InChIKey: PJCRXNABUQOQSN-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 395.85, ALogP 3.95, HBA 5, HBD 1, PSA 64.74, QED 0.56
Compound (SMILES): COC1C=CC23c4cc5c(cc4CN(CC2O)C3C1)OCO5
InChIKey: YGPRSGKVLATIHT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 301.34, ALogP 1.19, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): COc1ccc2cc(-c3nc(Cl)c4c5c(sc4n3)CCCC5)c(=O)oc2c1
InChIKey: UPZWVVMKNPFTNL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.87, ALogP 5.01, HBA 6, HBD 0, PSA 65.22, QED 0.35
Compound (SMILES): CC(C)CC1COC(=O)N1
InChIKey: QQOAHLJDKWZJPD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 143.19, ALogP 1.14, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CCc1noc(C)c1C(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIKey: UFGXDSPLGIZENO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 331.76, ALogP 3.03, HBA 6, HBD 1, PSA 85.84, QED 0.79
Compound (SMILES): O=C(NC1(C(F)(F)F)NC(=O)N(CCc2ccccc2)C1=O)c1ccccc1F
InChIKey: IUQVKUXHGGFVLX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 409.34, ALogP 2.61, HBA 3, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(C(=O)c3cccc(F)c3)C2)C1
InChIKey: FVYBNRBRHFNZIG-QHCPKHFHSA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.48, ALogP 3.96, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)ccc3O[C@H]2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-WQDFSMHNSA-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 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: IHMZJJALBZMYKD-SNVBAGLBSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.34, ALogP 1.11, HBA 7, HBD 1, PSA 81.93, QED 0.91
Compound (SMILES): Cc1nc2ccn(Cc3ccco3)c(=O)c2cc1C(=O)NCc1ccc(F)cc1
InChIKey: UMXNBBGYTGESKT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.4, ALogP 3.42, HBA 5, HBD 1, PSA 77.13, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(Cn3c(=O)cc(-c4ccccc4)c4c(C)nn(C)c43)c(C)o2)cc1OC
InChIKey: HJZRYGWEFJIXMS-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 470.53, ALogP 4.74, HBA 8, HBD 0, PSA 84.31, QED 0.36
Compound (SMILES): CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccc(C)cc1
InChIKey: UZLAFJHLDXFGLQ-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 424.55, ALogP 4.62, HBA 7, HBD 0, PSA 61.19, QED 0.26
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)s2)cc1
InChIKey: XOSOTIALWODRHQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.51, ALogP 4.56, HBA 6, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1C
InChIKey: FWWGHZHOVKURKJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.49, ALogP 5.57, HBA 5, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): O=C(CN1C(=O)N/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O)Nc1ccccc1F
InChIKey: OOBXFBIIKSZQHN-UNOMPAQXSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.41, ALogP 2.85, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): O=C(COc1ccccc1)NCCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: YCOIBTOHTSOCMQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 372.88, ALogP 4.2, HBA 4, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(O)c1
InChIKey: RNEJLAGKCZCCSS-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 407.47, ALogP 3.98, HBA 6, HBD 2, PSA 93.45, QED 0.62
Compound (SMILES): CCOc1ccc(C(=O)CC(C(=O)O)N2CCCCC2)cc1
InChIKey: JZAIFTBWIGRYMF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.37, ALogP 2.6, HBA 4, HBD 1, PSA 66.84, QED 0.78
Compound (SMILES): Cc1cccc(Cn2c(SCc3ccc(C(=O)N4CCCCCC4)cc3)nc3ccncc32)c1
InChIKey: FKOAHZNPNKHSPJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.64, ALogP 6.1, HBA 5, HBD 0, PSA 51.02, QED 0.32
Compound (SMILES): COc1ccc(CN2C(=O)C(NC(=O)c3ccccc3OC)(C(F)(F)F)N=C2c2ccccc2)cc1
InChIKey: PFNNPVAAVFTCCM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.47, ALogP 4.18, HBA 5, HBD 1, PSA 80.23, QED 0.53
Compound (SMILES): Cc1cccc(CCNC(=O)c2ccc3c(c2)nc2n3CCC(C)C2)c1
InChIKey: NFCMYZSABXKFCY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.46, ALogP 3.9, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): O=C1CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCO1
InChIKey: ZBXDTHALKOHVGV-XBNAYTBKSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 388.46, ALogP 1.41, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3ccccc3)nc21
InChIKey: GLAHXHOPMUSOOO-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 399.41, ALogP 3.16, HBA 8, HBD 0, PSA 102.92, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)COc2cc3c(c4oc(=O)cc(C)c24)CCC(C)(C)O3)cc1OC
InChIKey: GZSQEKMGYKUTHA-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 467.52, ALogP 3.92, HBA 7, HBD 1, PSA 96.23, QED 0.53
Compound (SMILES): COc1cccc(CNC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(C)S3(=O)=O)c1
InChIKey: LJGRMCAMGGCLDG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.99, ALogP 3.35, HBA 7, HBD 1, PSA 101.49, QED 0.42
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc2n1CCS2
InChIKey: YKGVVBWQYIEKPQ-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 260.32, ALogP 1.94, HBA 5, HBD 1, PSA 59.81, QED 0.9
Compound (SMILES): CC[C@]1(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]2CN(C)/C(=N\C3CCCCC3)N21.O=C(O)C(F)(F)F
InChIKey: IHUYKRTVWKPVSR-SZUGWEBLSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.48, ALogP 0.86, HBA 5, HBD 0, PSA 82.52, QED 0.53
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIKey: LTXGBLVNRQJCGS-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 485.47, ALogP 5.64, HBA 3, HBD 0, PSA 36.44, QED 0.53
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3[C@H](O)C12.Cl
InChIKey: WNPLITIXMFABAF-WOYDFFIASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1Cn1c(SCc2cccc(Cl)c2)nc2ccncc21
InChIKey: HLESJURVVKDYRM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 464.95, ALogP 6.53, HBA 6, HBD 0, PSA 56.74, QED 0.27
Compound (SMILES): Cc1cccc(CC(=O)Nc2cccc(-c3cn4cccnc4n3)c2)c1
InChIKey: BLSZJJZKJSBATH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.4, ALogP 3.89, HBA 4, HBD 1, PSA 59.29, QED 0.61
Compound (SMILES): NC(N)=NOCC[C@H](N)C(=O)O.O=S(=O)(O)O
InChIKey: MVIPJKVMOKFIEV-DFWYDOINSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 176.18, ALogP -2.01, HBA 4, HBD 4, PSA 136.95, QED 0.17
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3n2C)cc(OC)c1OC
InChIKey: RLSVTAHAMRLBFN-NTEUORMPSA-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 349.39, ALogP 3.66, HBA 6, HBD 0, PSA 69.3, QED 0.66
Compound (SMILES): Cc1c(CCC(=O)NCCCC(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: NLXJNOYRHKAESV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.45, ALogP 3.64, HBA 5, HBD 2, PSA 109.75, QED 0.45
Compound (SMILES): COc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2cccc(Cl)c2)c1
InChIKey: RJNZBCCKXRDOAX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.92, ALogP 4.91, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCC(=O)c2ccc(Cl)cc2)cc1
InChIKey: YKKOHRUBAMCGFI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.96, ALogP 5.7, HBA 7, HBD 0, PSA 90.38, QED 0.25
Compound (SMILES): Fc1ccc(-[n+]2nc(Nc3ccccc3)sc2-c2cccc(Cl)c2Cl)cc1.[Cl-]
InChIKey: YWXJLZUAMPEMGH-UHFFFAOYSA-M
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 417.32, ALogP 6.28, HBA 3, HBD 1, PSA 28.8, QED 0.4
Compound (SMILES): C=C[C@H]1CCC=C2C(=O)CCC[C@@H]21
InChIKey: HTWRPIFGQFRZGV-VHSXEESVSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 176.26, ALogP 2.88, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): CSc1ccc(CCNC(=O)c2ccc(-c3nc(COc4ccc(C)cc4)c(C)o3)cc2)cc1
InChIKey: BHZDTKQQZSOIRT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 472.61, ALogP 6.23, HBA 5, HBD 1, PSA 64.36, QED 0.29
Compound (SMILES): CCOC(=O)[C@]1(C(NC(=O)OC)c2cccc(F)c2)CCCC1=O
InChIKey: RWSHWOMRFJNHNZ-FBMWCMRBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.35, ALogP 2.53, HBA 5, HBD 1, PSA 81.7, QED 0.66