lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(SCc2ccc(Cl)cc2)ns1
InChIKey: GEFZGDQTGXINOI-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 257.77, ALogP 3.07, HBA 5, HBD 1, PSA 51.8, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3ccc(NC(C)=O)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: BRCIWKRQRFYEGQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.49, ALogP 5.39, HBA 4, HBD 2, PSA 83.98, QED 0.45
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)O
InChIKey: SFSXXMXHJOSBAZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 182.22, ALogP 1.42, HBA 3, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): Sc1nnc(C(c2ccccc2)C2CCCCC2)o1
InChIKey: BSIDSCSPWVPLLP-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 274.39, ALogP 4.07, HBA 4, HBD 1, PSA 38.92, QED 0.86
Compound (SMILES): CCOc1ccc(NC(=O)Cn2sc3nc(C)cc(C)c3c2=O)cc1
InChIKey: JIHUFZOSRZWDIV-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 357.44, ALogP 3.11, HBA 6, HBD 1, PSA 73.22, QED 0.76
Compound (SMILES): COc1ccc(C(=O)c2cn(-c3nc(C)cc(C(F)(F)F)n3)nn2)cc1
InChIKey: GXZVYSGUSPLIMH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.3, ALogP 2.62, HBA 7, HBD 0, PSA 82.79, QED 0.66
Compound (SMILES): COc1cc(C2C(=O)N(C3CCCCCC3)CC(=O)N2CCC2=CCCCC2)ccc1OC(C)C
InChIKey: VYXNBTPTDGIVDS-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 482.67, ALogP 5.81, HBA 4, HBD 0, PSA 59.08, QED 0.35
Compound (SMILES): CCn1c(SCC(=O)NCc2ccco2)nnc1C1CCCC1
InChIKey: TUAMETKTLHWLCN-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 334.45, ALogP 2.96, HBA 6, HBD 1, PSA 72.95, QED 0.79
Compound (SMILES): Cc1cnc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)cn1
InChIKey: NCWHUSYIFWNKKR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.56, ALogP 0.81, HBA 8, HBD 1, PSA 107.97, QED 0.7
Compound (SMILES): CCOc1ccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc1
InChIKey: MDTBONVCLDKIBB-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 = 281838.3 nM (pChEMBL 3.549999952316284)
Descriptors: MW 378.52, ALogP 4.4, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)NCCCCCN.Cl
InChIKey: JTJMFCOWTGUEPD-LMOVPXPDSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 443.55, ALogP 1.95, HBA 6, HBD 4, PSA 139.2, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2CC1(C)CC
InChIKey: CFIXWUXHXMWTLE-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 422.55, ALogP 4.24, HBA 4, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: XQOUOSCXVRNOEO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.46, ALogP 1.47, HBA 7, HBD 2, PSA 120.03, QED 0.59
Compound (SMILES): COc1ccc(OC)c(C(C)NC(=O)Nc2cccc(C(C)=O)c2)c1
InChIKey: PAIPCIZWYHSYQB-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 342.4, ALogP 3.79, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1F
InChIKey: KJBMFGFDDOQHEI-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 362.38, ALogP 2.31, HBA 4, HBD 1, PSA 83.55, QED 0.9
Compound (SMILES): COc1ccccc1C1=NC(c2ccccc2)CN1c1ccccc1
InChIKey: YPRFHJIPLZZVDN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.42, ALogP 4.7, HBA 3, HBD 0, PSA 24.83, QED 0.69
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cc(F)ccc2OC)CC1
InChIKey: XVYNLDDHUGTCTM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.52, ALogP 2.07, HBA 6, HBD 0, PSA 93.22, QED 0.63
Compound (SMILES): O=C(COC(=O)c1ccccc1Nc1ccccc1)c1ccccc1
InChIKey: SMXZKDHWOXZJHE-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 331.37, ALogP 4.47, HBA 4, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): COc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC
InChIKey: ZYZXHUKIFWSERP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.54, ALogP 2.41, HBA 5, HBD 1, PSA 71.11, QED 0.74
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)O)cc2)ccc1OC(=O)c1cccc(F)c1
InChIKey: IVCPJTAKMOQIQM-WOJGMQOQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 460.42, ALogP 4.3, HBA 6, HBD 2, PSA 125.72, QED 0.23
Compound (SMILES): CCn1c(N2CCN(C(S)=NCCc3ccccc3)CC2)nc2ccccc21
InChIKey: GBXSKDSBFPTQMT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.56, ALogP 3.71, HBA 4, HBD 1, PSA 36.66, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: FKWNQOGVFIRNIX-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 493.01, ALogP 2.45, HBA 8, HBD 0, PSA 68.3, QED 0.41
Compound (SMILES): CN(CC(=O)O)S(=O)(=O)c1cccs1
InChIKey: RCDPWPQKDBALBG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 235.29, ALogP 0.45, HBA 4, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): Cc1ccc2nc(N3CCN(c4ccccc4)CC3)c3nnnn3c2c1
InChIKey: DSRABWWJUQTLTM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.41, ALogP 2.31, HBA 7, HBD 0, PSA 62.45, QED 0.56
Compound (SMILES): CCc1ccc(NC(=O)c2cc3c(=O)n(Cc4cccs4)ccc3nc2C)cc1
InChIKey: VEDXKRBNUVZIJB-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 403.51, ALogP 4.63, HBA 5, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIKey: URKNIBFQRILCCH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.44, ALogP 2.89, HBA 6, HBD 1, PSA 102.01, QED 0.57
Compound (SMILES): COc1cc(C(=O)NCCOc2ccc(F)cc2)c(Br)c(OC)c1OC
InChIKey: NBUGCNQKHICBRC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 428.25, ALogP 3.42, HBA 5, HBD 1, PSA 66.02, QED 0.65
Compound (SMILES): Cc1ccc(N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: PZHBVFYHTPRXAU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.42, ALogP 1.94, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): COc1cccc(N2CC(NC(=O)c3ccc4ccccc4c3)CC2=O)c1
InChIKey: QLSGLXWABQXCIQ-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 360.41, ALogP 3.38, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): COC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1
InChIKey: XKWRRYYWXFEVGI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.52, ALogP 3.17, HBA 8, HBD 0, PSA 90.73, QED 0.53
Compound (SMILES): CCN1CCN(c2ncnc3c2cnn3-c2ccc(C)cc2)CC1
InChIKey: DBIBOHDZBLHHAB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.42, ALogP 2.27, HBA 6, HBD 0, PSA 50.08, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=C/c2ccc(OC(F)F)c(OC)c2)c1C
InChIKey: OVIWZLSPNXXAJA-RIYZIHGNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.4, ALogP 4.21, HBA 6, HBD 1, PSA 101.41, QED 0.3
Compound (SMILES): CN(C)CCOC(=O)C(O)(c1ccccc1)C1CCCC1
InChIKey: MEYPIADEWZWZDZ-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 291.39, ALogP 2.17, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): CN(C)CCN(C(=O)c1ccc2ccccc2c1)c1nc2ccc(Br)cc2s1.Cl
InChIKey: IAVUCJXRMUXFPM-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 4769 nM (pChEMBL 5.320000171661377)
Descriptors: MW 454.39, ALogP 5.42, HBA 4, HBD 0, PSA 36.44, QED 0.4
Compound (SMILES): COc1ccccc1C(=O)NC(=O)Nc1cccc(Cl)c1
InChIKey: MDFGBWHNTAIZFR-UHFFFAOYSA-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 304.73, ALogP 3.31, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): CC1CCC2C(=O)N3C(CCC(C)[C@@H]3c3ccc(-c4ccco4)cc3)C(=O)N2C1c1cccc(N2CCCC2=O)c1
InChIKey: ZIUOARXBOKYPGD-SDJLRKKWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 551.69, ALogP 6.12, HBA 4, HBD 0, PSA 74.07, QED 0.39
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O
InChIKey: UAVNHVPXEVDNLG-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 456.53, ALogP 4.73, HBA 6, HBD 2, PSA 89.01, QED 0.41
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2)nc2c([nH]c3ccccc32)c1=O
InChIKey: CBJBMHGORSXAFI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.46, ALogP 3.63, HBA 5, HBD 2, PSA 79.78, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)NCCOCCn2c(=O)oc3ccccc32)cc1C
InChIKey: AQKOVTXJVSKASK-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 369.42, ALogP 3.05, HBA 5, HBD 2, PSA 85.5, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1
InChIKey: RRXKSAUZALCZAG-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 298.36, ALogP 0.97, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): CCCN1C2CCCC1CC(NC(=O)C1CCCCC1)C2
InChIKey: AHTPEYZHWMDZPM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.47, ALogP 3.48, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CSc2ccccn2)C1
InChIKey: FOVXODPNFLKDCV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.52, ALogP 4.33, HBA 5, HBD 1, PSA 59.81, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)c1c(N)n(CCCN2CCCC2=O)c2nc3ccccc3nc12
InChIKey: ILWLRBJWORNTMQ-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 409.49, ALogP 3.13, HBA 7, HBD 1, PSA 103.34, QED 0.65
Compound (SMILES): COc1ccc2[nH]c(SCC(O)c3cccc(Br)c3)nc2c1
InChIKey: FMKWYBVNJOCZOQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.28, ALogP 4.16, HBA 4, HBD 2, PSA 58.14, QED 0.65
Compound (SMILES): CCOc1ccc(CNS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)cc1
InChIKey: DYFFXCJFKUWENS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.42, ALogP 2.41, HBA 4, HBD 2, PSA 88.26, QED 0.71
Compound (SMILES): COc1ccc(N2C(=O)CC(c3ccc(OC(C)C)cc3)C2=O)cc1
InChIKey: MIZSEEMWCXGXNS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.39, ALogP 3.53, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): O=Cc1c(C(=O)O)n(CC(=O)O)c2ccccc12
InChIKey: QKVFMEOZPJBKTL-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 247.21, ALogP 1.24, HBA 4, HBD 2, PSA 96.6, QED 0.79
Compound (SMILES): CCOC1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIKey: HTCPWJGLIRJFIX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.34, ALogP 3.54, HBA 2, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): O=C(c1ccc(CSc2ccccc2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: ABLOVDMMKCRDNE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.54, ALogP 4.94, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): COCCn1c(Sc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: NOTJZVQLRMNYII-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.38, ALogP 1.22, HBA 7, HBD 1, PSA 81.91, QED 0.76
Compound (SMILES): CCOc1ccc(OCC)c(S(=O)(=O)n2ccnc2C)c1
InChIKey: KOVDRGUHYHOKJK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.38, ALogP 2.23, HBA 6, HBD 0, PSA 70.42, QED 0.82
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1
InChIKey: RJXPIRLXKYVBFH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 461.57, ALogP 3.75, HBA 8, HBD 0, PSA 102.6, QED 0.33
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCC1COc2ccccc2O1
InChIKey: ATPSBPZSJJADOL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.86, ALogP 4, HBA 3, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)OCO2)c1cccs1
InChIKey: AMCBPKMBXSZUQK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.33, ALogP 2.28, HBA 5, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1N=C(S)Nc1cc(C)ccn1
InChIKey: GKICENBQLWJWFF-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 397.53, ALogP 5.32, HBA 5, HBD 2, PSA 63.58, QED 0.26
Compound (SMILES): CC(C)(CC(=O)O)CC(=O)Nc1ccc(Oc2ccc(C(C)(C)C)cc2)nc1
InChIKey: RKFALKGSYROJBO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.48, ALogP 5, HBA 4, HBD 2, PSA 88.52, QED 0.7
Compound (SMILES): CC(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(C#N)c1)C2
InChIKey: QWZROIRDCJALCB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 312.37, ALogP 2.03, HBA 3, HBD 1, PSA 76.44, QED 0.86
Compound (SMILES): O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NCCc1ccccc1
InChIKey: UMUAJLQEZAUXMT-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 404.52, ALogP 2.11, HBA 6, HBD 2, PSA 101.05, QED 0.53
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: NUOGYEGWKFXVQF-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.94, ALogP 3.47, HBA 6, HBD 1, PSA 101.74, QED 0.55
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: ABBWFJBOLZKJER-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 299.33, ALogP 2.78, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CC(C)(C)NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1
InChIKey: BBWLSPFWAMRANH-ZRDIBKRKSA-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 302.33, ALogP 2.56, HBA 4, HBD 2, PSA 84.48, QED 0.85
Compound (SMILES): Brc1c(OCCOCCn2cncn2)ccc2ccccc12
InChIKey: KCQGBTCHVAMYBE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.23, ALogP 3.29, HBA 5, HBD 0, PSA 49.17, QED 0.61
Compound (SMILES): NC(=O)COC(=O)c1ccccc1Oc1ccccc1
InChIKey: QELIZHOLQOXEGS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.27, ALogP 2.12, HBA 4, HBD 1, PSA 78.62, QED 0.84
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1CC(=O)n2cnnc2N1
InChIKey: ZEOXIFDXVDJUNA-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 275.24, ALogP 0.88, HBA 6, HBD 2, PSA 88.91, QED 0.85
Compound (SMILES): CCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1C
InChIKey: QFYDDROSHRTDOX-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 435.55, ALogP 4.84, HBA 7, HBD 0, PSA 70.03, QED 0.22
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCCCC3)cc12
InChIKey: YDKPMKQHYNYZED-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 410.52, ALogP 3.11, HBA 5, HBD 1, PSA 74.77, QED 0.82
Compound (SMILES): Cc1ccc(Cl)cc1Nc1nn2c(=O)c3ccc(C(=O)NC(C)c4ccccc4)cc3nc2s1
InChIKey: WILITJZNDPVOGG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 489.99, ALogP 5.5, HBA 7, HBD 2, PSA 88.39, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)c2ccc(COc3ccccc3Cl)o2)no1
InChIKey: QHNGSCPYIGFUDA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.74, ALogP 4.06, HBA 5, HBD 1, PSA 77.5, QED 0.76
Compound (SMILES): CC(C)NC(=O)C1CCN(C2CCN(Cc3nc(C(C)C)cs3)CC2)CC1
InChIKey: DNGOYDMCVOBNOW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.61, ALogP 3.47, HBA 5, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): CCc1nc(SCC(=O)c2ccc(O)cc2O)n[nH]1
InChIKey: NLYKKDAIKIIIKX-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.32, ALogP 1.75, HBA 6, HBD 3, PSA 99.1, QED 0.57
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCc1c[nH]c2ccccc12
InChIKey: MKZJNPNDQIQHNG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 544.63, ALogP 4.89, HBA 8, HBD 1, PSA 105.77, QED 0.3
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: NDCAVXOSLBBFGA-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 14602 nM (pChEMBL 4.835999965667725)
Descriptors: MW 394.5, ALogP 3.48, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CCOc1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1
InChIKey: UFVAJRKNCQXGGR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.43, ALogP 4, HBA 4, HBD 3, PSA 79.46, QED 0.63
Compound (SMILES): N#Cc1ccsc1NC(=O)COC(=O)c1ccc2ccccc2c1
InChIKey: QVAPXXNHEMGKOC-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 336.37, ALogP 3.57, HBA 5, HBD 1, PSA 79.19, QED 0.74
Compound (SMILES): COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3nnnn3-c3ccccc3)CC2)cc1
InChIKey: HQJYBEJZCHGQLI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 463.54, ALogP 1.5, HBA 8, HBD 2, PSA 114.27, QED 0.52
Compound (SMILES): CCN(C(=O)Cn1c(C(=O)OC)cc2sc(Cl)cc21)c1cccc(C)c1
InChIKey: RWXPQZLHXFVQAP-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 390.89, ALogP 4.5, HBA 5, HBD 0, PSA 51.54, QED 0.6
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc(NC(C)=O)cc1
InChIKey: FQJBKWKOFRPXSZ-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 264.28, ALogP 1.54, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): CCOc1cc(CNS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cc(OCC)c1OCC
InChIKey: CAMWKRYZCYPOFM-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 448.54, ALogP 2.88, HBA 6, HBD 1, PSA 94.17, QED 0.6
Compound (SMILES): CC(NC(=O)c1ccc(Br)cc1)C(=O)NC1=NCCS1
InChIKey: AZSHSQPLFCXXRF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.25, ALogP 1.79, HBA 4, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1
InChIKey: FCKCNDOSIBCFAK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.53, ALogP 3.62, HBA 5, HBD 2, PSA 92.34, QED 0.55
Compound (SMILES): O=C1[C@H]2CCC=C[C@H]2[C@H](c2cccc(Br)c2)N1Cc1ccccc1
InChIKey: NXJUCIPKYMKVIH-AABGKKOBSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 382.3, ALogP 5.12, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc(N)sc2CC(=O)OCC(=O)NCC2CCCO2)cc1
InChIKey: JQNCZQBINAKECZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.48, ALogP 2.08, HBA 7, HBD 2, PSA 103.54, QED 0.7
Compound (SMILES): O=C(CN1CCN(C(=O)c2c(F)cccc2F)CC1)Nc1ccccc1F
InChIKey: QSVKZSCEJFNNOR-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 377.37, ALogP 2.5, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): CCC1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: FJXBKFXZUBVQLM-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 462.99, ALogP 4.19, HBA 6, HBD 1, PSA 64.6, QED 0.61