lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(NOC(=O)CCCOc1ccccc1)c1ccc(Br)cc1
InChIKey: MVMFQSOIEXVSED-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 377.24, ALogP 3.68, HBA 4, HBD 2, PSA 71.41, QED 0.35
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1
InChIKey: LPVLSFKOPZRUBW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.35, ALogP 3.59, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): CCOC(=O)C(C)On1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21
InChIKey: MYAXZVGAFGATAW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.35, ALogP 2.99, HBA 7, HBD 0, PSA 96.49, QED 0.38
Compound (SMILES): COc1ccc(-c2c(=O)n(OCc3ccccn3)c3ccccc3[n+]2[O-])cc1OC
InChIKey: SBMIVVPXVXBMHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.41, ALogP 2.34, HBA 7, HBD 0, PSA 89.52, QED 0.36
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)n1C
InChIKey: UYVWKLIMGOUIHM-OVCLIPMQSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 402.25, ALogP 3.07, HBA 4, HBD 1, PSA 71.41, QED 0.62
Compound (SMILES): CN(CC(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1ccccc1
InChIKey: MPKRKRDSVIXPEN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 374.47, ALogP 1.05, HBA 5, HBD 0, PSA 73.82, QED 0.78
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)N(C1CCCCC1)C1CCCCC1
InChIKey: JCEISYRKKVMCPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.47, ALogP 4.72, HBA 3, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)Nc2c(C)cccc2C)cc1
InChIKey: WPPMGXQRDDNNBH-FMIVXFBMSA-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 339.39, ALogP 3.51, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): Cc1ccc(-n2ncc3c2CCCC3NC(=O)c2ccccc2N2CCOCC2)cc1C
InChIKey: OKCHKKQKLKQCRN-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 430.55, ALogP 4.13, HBA 5, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): O=C(Nc1ccncc1)c1cc(-c2ccccn2)nc2ccc(Br)cc12
InChIKey: PTEUAFQEICGPLO-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation of compounds that inhibit VHR1 in Fluorescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878]
Measurement: IC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 405.26, ALogP 4.71, HBA 4, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: YIRLHLAIPIWLCF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.55, ALogP 3.16, HBA 4, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(OC)nn3)cc2)cc1
InChIKey: SMTJLCWLTBJZSZ-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 385.45, ALogP 3.35, HBA 6, HBD 1, PSA 90.41, QED 0.67
Compound (SMILES): CCOC(=O)C(CC)Sc1ncnc2c1nnn2-c1ccc(F)cc1
InChIKey: AACUKVXTFOXDGE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.4, ALogP 2.78, HBA 8, HBD 0, PSA 82.79, QED 0.38
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)COc3ccc4c(c3)CCC4)CC2)cc1
InChIKey: JWLCMZRAYBYKKR-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 378.47, ALogP 3.11, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): COC(=O)c1cccc(N(C(=O)c2cnccn2)C(C(=O)NCc2ccccc2)c2ccco2)c1
InChIKey: MQKBUHQOOVTICA-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 470.49, ALogP 3.56, HBA 7, HBD 1, PSA 114.63, QED 0.39
Compound (SMILES): O=C(COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F)NCCc1ccccc1
InChIKey: VXZQJLWKKLHXOQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 430.4, ALogP 1.28, HBA 5, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): CCN1CCN(c2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)CC1
InChIKey: KPLGOMFFVPYIQK-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 327.34, ALogP 2.26, HBA 7, HBD 0, PSA 99.44, QED 0.63
Compound (SMILES): Cc1cccc(N=C(S)N2CCC(C(N)=O)(N3CCCCC3)CC2)c1C
InChIKey: NCDJPTZODCZVFS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.55, ALogP 3.03, HBA 3, HBD 2, PSA 61.93, QED 0.49
Compound (SMILES): N#Cc1nc(Cl)c(Cl)c(NN)c1Cl
InChIKey: YHWAHABDZKORGN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.48, ALogP 2.2, HBA 4, HBD 2, PSA 74.73, QED 0.45
Compound (SMILES): CCn1c(CSc2ncccn2)nnc1SCC(=O)N1CCc2ccccc21
InChIKey: MYFISXXNTPEMFF-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 412.54, ALogP 3.06, HBA 8, HBD 0, PSA 76.8, QED 0.44
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIKey: RZKCAHLNOXOGSP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.47, ALogP 4.9, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): Fc1ccc(-c2nnc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)o2)cc1
InChIKey: UWIPAUKBJZXIFR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.82, ALogP 4.27, HBA 6, HBD 0, PSA 58.29, QED 0.56
Compound (SMILES): Cc1nc(O)c2c3c(sc2n1)CCCC3
InChIKey: ULEHMWWQIZHLHN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 220.3, ALogP 2.58, HBA 4, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C
InChIKey: FGFJFBKHUCKZSK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.37, ALogP 2.1, HBA 3, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): CCOc1cccc2c1OC1(CCCCC1)N1N=C(c3cccnc3)CC21
InChIKey: CNWISQJWDLFGAH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.46, ALogP 4.68, HBA 5, HBD 0, PSA 46.95, QED 0.79
Compound (SMILES): O=C(O)c1ccc(NN=C(S)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIKey: YOFXDNOWXQLAML-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 389.79, ALogP 4.78, HBA 3, HBD 4, PSA 73.72, QED 0.26
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)sc(NC(=O)C2CC2)c1C#N
InChIKey: YYFOVNBEARVTLY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.41, ALogP 2.9, HBA 4, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)c(OC)c1
InChIKey: MECFLWUHXGYBDJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 484.97, ALogP 4.99, HBA 8, HBD 1, PSA 91.41, QED 0.33
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(S)=NCC3CCCO3)cc2)cc1
InChIKey: FOEVNTIXABIFRZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.54, ALogP 3.37, HBA 5, HBD 3, PSA 89.02, QED 0.36
Compound (SMILES): CC1(O)C(=O)C=C2C=C(C3CC3)OC=C2C1=O
InChIKey: MDFUORVCSFHZHD-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 41335 nM (pChEMBL 4.380000114440918)
Descriptors: MW 232.24, ALogP 1.02, HBA 4, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc([N+](=O)[O-])o3)nc2c1
InChIKey: KYFKUQZHXQMABC-YFHOEESVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.27, ALogP 3.44, HBA 5, HBD 1, PSA 108.75, QED 0.45
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)C2CC2)c1
InChIKey: DQHOVKAXHYLPLV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.31, ALogP 3.27, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): COc1cc(NC(=O)c2cccc(Br)c2)nc(OC)n1
InChIKey: FOFWQMUXAVEPQT-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.16, ALogP 2.51, HBA 5, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): CCc1ccc(C(=O)COC(=O)C(CCSC)NC(=O)c2ccccc2)cc1
InChIKey: AAPZZJLGYOZVIY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.51, ALogP 3.53, HBA 5, HBD 1, PSA 72.47, QED 0.49
Compound (SMILES): NC(=O)c1ccc(N2CCCCC2)c(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIKey: PZLHHNNDLKIJFJ-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 365.43, ALogP 2.09, HBA 4, HBD 1, PSA 83.71, QED 0.66
Compound (SMILES): Cc1occc1C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: MPSFAQUHJKNCCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 307.35, ALogP 4.42, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): Cc1occc1C(=O)Nc1nnc(C2CCCCC2)s1
InChIKey: IQFOHWJEYNWXEG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 291.38, ALogP 3.74, HBA 5, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCC3)s2)c1
InChIKey: INABZXUADJUZSI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.44, ALogP 1.58, HBA 7, HBD 1, PSA 101.49, QED 0.8
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(C2CC2)nc2ccccc12
InChIKey: BWHMBTNPHGQSHZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.41, ALogP 2.65, HBA 3, HBD 3, PSA 66.38, QED 0.35
Compound (SMILES): COc1ccccc1NC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3
InChIKey: VACKVZJJHIIAAQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.55, ALogP 3.85, HBA 7, HBD 2, PSA 89.71, QED 0.64
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccc(C)cc1
InChIKey: PVZIFOYVUXRKTQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.48, ALogP 3.24, HBA 6, HBD 0, PSA 57.23, QED 0.43
Compound (SMILES): CN(C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: RZILCCPWPBTYDO-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Marchantia polymorpha
UniProt: P06402
Assay: Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 232.21, ALogP 2.8, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): N#Cc1c(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)sc2c1CCC2
InChIKey: XNRWMRHPSWXMEG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.84, ALogP 4.03, HBA 5, HBD 1, PSA 74.48, QED 0.86
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: YVBIXROGJRXBAE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.81, ALogP 3.7, HBA 4, HBD 1, PSA 68.29, QED 0.78
Compound (SMILES): NNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIKey: LUFLTVHAAVPJCI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 293.33, ALogP 2.64, HBA 7, HBD 4, PSA 100.78, QED 0.42
Compound (SMILES): COC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C
InChIKey: ZXDFKGWMKIYSRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.39, ALogP 1.88, HBA 7, HBD 0, PSA 61.19, QED 0.49
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(-c2ccncc2)s1
InChIKey: JCDMBHFTBSXYAV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.4, ALogP 3.82, HBA 7, HBD 1, PSA 93.8, QED 0.59
Compound (SMILES): S=C(Nc1ccccc1Oc1ccccc1)Nc1cccc(Cl)c1Cl
InChIKey: LUOBQRLHFTYMLA-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 12740.11 nM (pChEMBL 4.889999866485596)
Descriptors: MW 389.31, ALogP 6.59, HBA 2, HBD 2, PSA 33.29, QED 0.49
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)C3COc4ccccc4O3)ccc12
InChIKey: ZXLGHUKKFPWWJW-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.33, ALogP 2.88, HBA 5, HBD 1, PSA 77.77, QED 0.73
Compound (SMILES): COc1cc(C2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCO)ccc1OCCC(C)C
InChIKey: KWYWJDLKQKCSAO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.58, ALogP 4.45, HBA 6, HBD 3, PSA 107.91, QED 0.4
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)nc2nc(N3CCOCC3)sc12
InChIKey: CKEQESXHRMFYTM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.38, ALogP 4.21, HBA 5, HBD 0, PSA 38.25, QED 0.68
Compound (SMILES): COCCN(CCOC)c1nc(-c2ccccc2)nc2ccccc12
InChIKey: GKJOALAKKFHGPH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.42, ALogP 3.4, HBA 5, HBD 0, PSA 47.48, QED 0.63
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)C(C#N)c3nc4ccccc4n3C)cc2)n1
InChIKey: YCJMJTOZMPBFNE-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 369.43, ALogP 3.87, HBA 6, HBD 0, PSA 76.5, QED 0.51
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)c1
InChIKey: DLXMVFLSRXMKFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.42, ALogP 3.2, HBA 4, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccccc1F)OCO2
InChIKey: XJYBIMIPKJZESP-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 = 2990.7 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.33, ALogP 2.56, HBA 5, HBD 1, PSA 81.7, QED 0.87
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CC(C)(C)C
InChIKey: VVPPJBFDCFDRPX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.75, ALogP 4.02, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(O)cc2)CC1
InChIKey: KHOWEYYVJZGGIU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.3, ALogP 1.67, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cccnc1
InChIKey: YHDDOUXZNLIMJG-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 343.2, ALogP 2.65, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: BRYSGTDRSIOCPS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 386.5, ALogP 4.9, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): N=C(N)NC(=N)Nc1ccccc1.Sc1nc2ccccc2s1
InChIKey: HQXQVKSGCXSRGH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 344.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: IBYWUFHJUDTSOC-VODXULPGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 281.23, ALogP -1.89, HBA 9, HBD 4, PSA 156.61, QED 0.49
Compound (SMILES): O=c1c2ccccc2n2c(-c3cccc(F)c3)nnc2n1Cc1ccccc1
InChIKey: KPQIPWMWHGDJMC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.39, ALogP 3.9, HBA 5, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): C/C(Cl)=C\Cn1c(Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: JXZLJZZZOZWQAJ-PKNBQFBNSA-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 359.82, ALogP 2.32, HBA 7, HBD 1, PSA 73.85, QED 0.78
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccc2c(c1)C(=O)c1cc(F)ccc1-2
InChIKey: RDYCKZHXTUXBGI-WAYWQWQTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.27, ALogP 2.62, HBA 3, HBD 2, PSA 83.47, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1OC
InChIKey: RPCQUXHEFHJQEM-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 417.94, ALogP 2.84, HBA 5, HBD 1, PSA 54.04, QED 0.72
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)sc2n1
InChIKey: SXSALPJJZQVQII-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.38, ALogP 3.66, HBA 6, HBD 2, PSA 111.15, QED 0.56
Compound (SMILES): CCCC1=C(C(=O)OCC)C(c2cccs2)C(C#N)=C(N)O1
InChIKey: CPCWYFMYCIQPTI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 318.4, ALogP 3.17, HBA 6, HBD 1, PSA 85.34, QED 0.84
Compound (SMILES): CCN(C(=O)c1cc2cc3ccc(C)cc3nc2o1)c1ccc(OC)cc1
InChIKey: OCCHEZXPMFQBFC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.41, ALogP 4.96, HBA 4, HBD 0, PSA 55.57, QED 0.52
Compound (SMILES): CCCCc1cc2c(cn1)=C(OC(=O)c1cnc3ccccc3n1)C(C)(OC(=O)CC)C(=O)C=2
InChIKey: AYOJMFLRZZMODJ-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 459.5, ALogP 2.41, HBA 8, HBD 0, PSA 108.34, QED 0.5
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4nc5ccccc5[nH]4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: PJIKXBHOCWDLSG-ZZUNMJNSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 657.77, ALogP 5.22, HBA 7, HBD 1, PSA 109.76, QED 0.23
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccccc1
InChIKey: YMNVJDSZHKBYON-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.3, ALogP 1.35, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCOc1cc(CNc2[nH]cnc3ncnc2-3)ccc1OC
InChIKey: YLBYZKGMRMSTFR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.33, ALogP 2.32, HBA 6, HBD 2, PSA 84.95, QED 0.73
Compound (SMILES): COC(=O)c1ccc(Oc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIKey: NEXDZDGKLFECPR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.37, ALogP 3.17, HBA 7, HBD 0, PSA 79.13, QED 0.68
Compound (SMILES): O=C(Nc1ccc2c[nH]nc2c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: BJHDEBJLXOWQOA-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 420.88, ALogP 2.49, HBA 5, HBD 2, PSA 104.39, QED 0.67
Compound (SMILES): Nc1nnc(C(c2ccccc2)c2ccccc2)s1
InChIKey: RMBPSQWMIZENQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.36, ALogP 3.3, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccc(OC)cc2OC)cc1
InChIKey: UWYSNYLSSUXFFH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.45, ALogP 3.66, HBA 6, HBD 1, PSA 93.75, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(NC(=O)N3CCc4ccccc43)cc2)CC1
InChIKey: ZYNVTZVPJIPRQT-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 336.44, ALogP 3.03, HBA 3, HBD 1, PSA 38.82, QED 0.92
Compound (SMILES): CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccccc1)c1ccccc1C(F)(F)F
InChIKey: KDJMZWFIOYFKDF-POAQFYNOSA-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 375.43, ALogP 6, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)c(F)c1Br
InChIKey: ODLITIUMOYSJHC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.1, ALogP 3.1, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1
InChIKey: FAADRUQBVXCIIE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.37, ALogP 3.46, HBA 3, HBD 1, PSA 64.68, QED 0.41
Compound (SMILES): Oc1c(CN2CCOCC2)cc(COCc2ccccc2)c2cccnc12
InChIKey: ZPJRWICTQQZYDM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.45, ALogP 3.49, HBA 5, HBD 1, PSA 54.82, QED 0.73
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(Cl)s1
InChIKey: HWMHGVOYMJPMRH-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 238.7, ALogP 3.05, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCCCC1)n2CCCc1ccccc1
InChIKey: FKZHXROWVQMDAU-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 427.57, ALogP 2.63, HBA 7, HBD 1, PSA 75.92, QED 0.56
Compound (SMILES): C=C(C)C(=O)Nc1ccc2c(c1)OCCOCCOCCO2
InChIKey: SHOAYIYXGKLRBB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.35, ALogP 2.01, HBA 5, HBD 1, PSA 66.02, QED 0.85
Compound (SMILES): c1ccc(CNc2cnccn2)cc1
InChIKey: ITELDXFJDCTYAQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 185.23, ALogP 2.09, HBA 3, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): NC(=O)NC(c1ccccc1)c1ccccc1F
InChIKey: ODXYTAROUUKKPM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 244.27, ALogP 2.58, HBA 1, HBD 2, PSA 55.12, QED 0.86
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)CN(Cc1ccco1)CN2
InChIKey: IYLBRZOCEFRKPU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.3, ALogP 0.06, HBA 7, HBD 1, PSA 72.41, QED 0.84
Compound (SMILES): COCCn1nnnc1C(c1cc2ccc(OC)cc2nc1O)N1CCc2ccccc2C1
InChIKey: VBSZRWOKJYWBPJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.51, ALogP 2.73, HBA 9, HBD 1, PSA 98.42, QED 0.46