lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)n1cc(C(N)=O)c2ccccc21
InChIKey: ILUZRESFJBTKQI-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.26, ALogP 2.75, HBA 5, HBD 1, PSA 91.39, QED 0.72
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(Cc4ccc(F)cc4)c3nc12
InChIKey: PTYXBONDKJAIFZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.5, ALogP 2.53, HBA 7, HBD 2, PSA 101.48, QED 0.45
Compound (SMILES): N#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1NCCCN1CCOCC1
InChIKey: VNFUBVNOOAIKTF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.5, ALogP 3.93, HBA 7, HBD 1, PSA 83.55, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)cc1OC
InChIKey: AQNITUOZPRWBTF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.51, ALogP 5.78, HBA 6, HBD 1, PSA 73.34, QED 0.37
Compound (SMILES): CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2
InChIKey: HXXCLTIJFXKUEL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.4, ALogP 2.39, HBA 5, HBD 0, PSA 49.15, QED 0.78
Compound (SMILES): COC(=O)c1n[nH]c(NC(=O)c2ccc(Cl)cc2)n1
InChIKey: GYUHSNYCJOUHNH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.67, ALogP 1.5, HBA 5, HBD 2, PSA 96.97, QED 0.83
Compound (SMILES): Clc1ccc(-c2cc(-c3ccccn3)on2)c(Cl)c1
InChIKey: LRQLTRSUHLYAHV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.14, ALogP 4.71, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: ZETDHMBTVUJVTF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.45, ALogP 4.05, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCCC1
InChIKey: AJRXXFNCVVTBKA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 251.33, ALogP 3.59, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccnc1
InChIKey: QILKGTFTBNHYFG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 315.8, ALogP 3.98, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): COc1cccc(CC(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)c1
InChIKey: SDBGTZRVELAKDA-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 389.44, ALogP 3.36, HBA 3, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: UBGWBOYINGDLRX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 475.52, ALogP 0.73, HBA 7, HBD 1, PSA 114.48, QED 0.66
Compound (SMILES): CC(SCC(=O)Nc1ccc(F)cc1)c1nc(O)c2ccccc2n1
InChIKey: LUJUKXFTXVQDKA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.41, ALogP 3.91, HBA 5, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIKey: YFUSXWLAFKBPOU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.52, ALogP 2.5, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): CC1CCCCN1C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: RXODCDXITBQPQH-MDZDMXLPSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 274.32, ALogP 3.01, HBA 3, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): Cc1cnc(C(=O)OCC(=O)NC2CCCCC2)cn1
InChIKey: NDDXKONDMDZJCO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.32, ALogP 1.39, HBA 5, HBD 1, PSA 81.18, QED 0.84
Compound (SMILES): CC(C)(C)C(C(Oc1ccc(Cl)cc1)n1cncn1)n1nnnc1C(c1cccc(Cl)c1)N1CCCCC1
InChIKey: OMIUYLOHMKQZFL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 555.51, ALogP 6.01, HBA 9, HBD 0, PSA 86.78, QED 0.26
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2cccc(C)c2)CC1
InChIKey: KYMDFAVSRLXDEP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 461.58, ALogP 2.83, HBA 5, HBD 2, PSA 108.57, QED 0.62
Compound (SMILES): NC(=O)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: GKTXXZDUQGWMRH-MJGOQNOKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.39, ALogP 2.59, HBA 4, HBD 2, PSA 81.78, QED 0.85
Compound (SMILES): Cc1cc(C(=O)NC(C)CCC(C)C)c2ccccc2n1
InChIKey: GTAFJLRIEQCGKZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 284.4, ALogP 4.1, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CS(=O)(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIKey: QNFWCYNEBDBKBJ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 368.85, ALogP 0.97, HBA 6, HBD 0, PSA 75.51, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)COc2ncnc3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: RWBDIRWTUWBIHZ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 458.5, ALogP 1.68, HBA 8, HBD 1, PSA 119.95, QED 0.57
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCc1ccccn1
InChIKey: WYEQKXIQUCRTGC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 445.93, ALogP 2.91, HBA 5, HBD 2, PSA 97.39, QED 0.53
Compound (SMILES): O=C(NCc1cccs1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZEZAIRIWDPKSIT-ZDUSSCGKSA-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 304.37, ALogP 2.24, HBA 3, HBD 3, PSA 78.43, QED 0.77
Compound (SMILES): Cc1noc(C)c1CSc1nc2ccccc2[nH]1
InChIKey: KNGAQWWDUXCKDP-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 259.33, ALogP 3.46, HBA 4, HBD 1, PSA 54.71, QED 0.73
Compound (SMILES): CCOC(=O)CC(=O)CSc1ncc(C(=O)OCC)c(N)n1
InChIKey: HTARQTYEBUSCTQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.36, ALogP 0.85, HBA 9, HBD 1, PSA 121.47, QED 0.32
Compound (SMILES): Cc1c(NC(=S)NC(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: SMKWLDBDXYWCPR-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 394.5, ALogP 2.93, HBA 5, HBD 2, PSA 68.06, QED 0.65
Compound (SMILES): COC(=O)c1c(NC(=O)c2nc(SCc3ccccc3C)ncc2Cl)sc2c1CCCC2
InChIKey: POMWMRDZNBAVNC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 488.03, ALogP 5.71, HBA 7, HBD 1, PSA 81.18, QED 0.27
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CCOC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIKey: CYKMGBQENKYKPL-VQSZVCIQSA-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 578.67, ALogP 3.76, HBA 8, HBD 0, PSA 118.05, QED 0.32
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)NNC(=O)c2ccncc2)cc1
InChIKey: OXZNJZJIVRAPKM-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 472.53, ALogP 2.89, HBA 7, HBD 3, PSA 110.17, QED 0.3
Compound (SMILES): Cc1ccc(SCC(=O)NCCN2C(=O)CSC2=O)cc1C
InChIKey: PIFFFAMOZCGWLS-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 338.45, ALogP 2.21, HBA 5, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): Nc1nc2ccccc2n1C(=O)c1ccc(F)cc1
InChIKey: JZTOXSYOZBXSKO-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 255.25, ALogP 2.45, HBA 4, HBD 1, PSA 60.91, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccccc4)n3n2)no1
InChIKey: GZTXFWXKGLNACO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.41, ALogP 2.82, HBA 8, HBD 1, PSA 98.21, QED 0.54
Compound (SMILES): CC(C)NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1
InChIKey: HTTAKXCLLOMRQG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.3, ALogP 2.79, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): COCCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccco1
InChIKey: LCPLNUIVNVFZOG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.48, ALogP 2.64, HBA 7, HBD 1, PSA 82.18, QED 0.54
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)c(C)c1
InChIKey: JOFQDKRPFGYGIH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 546.63, ALogP 3.73, HBA 7, HBD 2, PSA 155.79, QED 0.31
Compound (SMILES): OCCN(Cc1ccccc1)Cc1cccc(F)c1
InChIKey: VLXQNFHVIMKNHX-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 259.32, ALogP 2.82, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN(C)Cc1cc(O)c(O)c(CN(C)C)c1
InChIKey: GRBCQHDFWCSCPX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 224.3, ALogP 1.22, HBA 4, HBD 2, PSA 46.94, QED 0.75
Compound (SMILES): C=Cn1c(C(=O)O)cc(CC)c1-c1ccccc1
InChIKey: FLAXOPKZWSUVJN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 241.29, ALogP 3.52, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): COc1ccc(C(=O)Nc2cnc(NC(=O)c3cccs3)cc2C)cc1
InChIKey: LFHVDWDXJOLKCW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 367.43, ALogP 3.96, HBA 5, HBD 2, PSA 80.32, QED 0.72
Compound (SMILES): Cc1cccc2c(N=NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)c(O)[nH]c12
InChIKey: KZNQSXGDSPLHFF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.51, ALogP 4.97, HBA 6, HBD 3, PSA 123.98, QED 0.38
Compound (SMILES): CCc1ccccc1NC(=O)C(Cc1cccc(OC)c1OC)c1nn[nH]n1
InChIKey: QTWXICORQBEVBH-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.44, ALogP 2.74, HBA 6, HBD 2, PSA 102.02, QED 0.62
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccccc1C(=O)NCc1ccco1
InChIKey: QRERJGJAISYEIG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.44, ALogP 3.96, HBA 4, HBD 2, PSA 91.65, QED 0.49
Compound (SMILES): COCCCN1CCc2nc(S)nc(O)c2C1
InChIKey: JQIHSNMGBCBRFF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.34, ALogP 0.87, HBA 6, HBD 2, PSA 58.48, QED 0.47
Compound (SMILES): Nc1nccc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1
InChIKey: LAMKPYKCCSEZKX-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 329.76, ALogP 4.1, HBA 4, HBD 1, PSA 61.03, QED 0.78
Compound (SMILES): C1=C(c2ccccc2)Nc2ccccc2N=C1c1ccccc1
InChIKey: PZRXQNCXDUBZHC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.37, ALogP 5.27, HBA 2, HBD 1, PSA 24.39, QED 0.68
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIKey: GNEVGARCEMLZIF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.95, ALogP 4.27, HBA 5, HBD 3, PSA 127.36, QED 0.38
Compound (SMILES): Cc1ccc(C2(c3noc(CN4CCC(C(=O)N5CCOCC5)CC4)n3)CCCC2)cc1
InChIKey: OZUBYEDCRIURFQ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.57, ALogP 3.31, HBA 6, HBD 0, PSA 71.7, QED 0.71
Compound (SMILES): Cc1cc(C)c2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)sc2c1.Cl
InChIKey: UDXYJNBZGZWEEU-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 530.72, ALogP 3.92, HBA 7, HBD 0, PSA 83.05, QED 0.42
Compound (SMILES): CC1(C)CC(=O)C(C(=O)c2ccccc2)C(=O)C1Cl
InChIKey: BLFQLOXHVZSMJH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 278.74, ALogP 2.66, HBA 3, HBD 0, PSA 51.21, QED 0.47
Compound (SMILES): O=C(C[n+]1ccccc1)c1ccc(Cl)cc1.[I-]
InChIKey: UOBSFUJSYPCJCT-UHFFFAOYSA-M
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.69, ALogP 2.51, HBA 1, HBD 0, PSA 20.95, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc32)cc1
InChIKey: FOHMPBJARSIFTI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 473.55, ALogP 1.96, HBA 6, HBD 2, PSA 114.04, QED 0.61
Compound (SMILES): CC(C)CC1(C(=O)NCC2CC2)C=CCN1C(=O)c1ccccc1
InChIKey: NMMWODNBPKJUBV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.44, ALogP 3.01, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)cc1
InChIKey: GNYAIZRIEKXIHL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.44, ALogP 1.93, HBA 5, HBD 3, PSA 131.35, QED 0.52
Compound (SMILES): CCOC(=O)c1c(N)c2cc([N+](=O)[O-])ccc2n1C
InChIKey: AHXILCQFCOYUEH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 263.25, ALogP 1.85, HBA 6, HBD 1, PSA 100.39, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)CSc2ncc3c(n2)-c2ccc(Cl)cc2N(C)S3(=O)=O)c1
InChIKey: MNWOVBMGKOGXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.97, ALogP 3.67, HBA 7, HBD 1, PSA 101.49, QED 0.44
Compound (SMILES): CCOc1cc(C(=O)OCC(=O)c2c[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1
InChIKey: YOPVKAUDQJIFRH-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 466.49, ALogP 2.84, HBA 7, HBD 1, PSA 107.16, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)N3CCc4ccccc43)nc(-c3ccc(Cl)cc3)nc2n(C)c1=O
InChIKey: XZCFGHKUGDPTTP-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 493.98, ALogP 3.03, HBA 8, HBD 0, PSA 90.09, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCOCC1)CCO2
InChIKey: ZRHBFTPHHABMGE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.47, ALogP 1.34, HBA 5, HBD 1, PSA 71.11, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccccc2F)C(=O)NCCCn2ccnc2)cc1
InChIKey: JNEPBXNOXLMORC-RCCKNPSSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 406.46, ALogP 3.31, HBA 4, HBD 2, PSA 76.02, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N3c4ccccc4CC3C)s2)cc1
InChIKey: BVYJRDLHQUPGJG-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 444.54, ALogP 3, HBA 7, HBD 1, PSA 101.49, QED 0.59
Compound (SMILES): CC1=NN(C(=O)c2nn(C)cc2Br)C(O)(C(F)(F)F)C1
InChIKey: AKGLOEGERQLNQA-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 355.11, ALogP 1.66, HBA 5, HBD 1, PSA 70.72, QED 0.83
Compound (SMILES): COc1ccc(NN=Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: COVFQWCZXRVBBP-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 272.26, ALogP 3.71, HBA 5, HBD 1, PSA 89.12, QED 0.51
Compound (SMILES): O=C(NCCCN1CCOCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: WGVZKAJAISJASD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.47, ALogP 1.98, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): CC1(C(=O)C2=NNCC2c2cccc(Br)c2)CO1
InChIKey: PSWXULULFFXBAS-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 309.16, ALogP 1.85, HBA 4, HBD 1, PSA 53.99, QED 0.87
Compound (SMILES): O=S(=O)(O)c1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: LNKIIGLRHXUSHP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.77, ALogP 2.98, HBA 4, HBD 1, PSA 72.19, QED 0.75
Compound (SMILES): CCCSC1=C(C#N)C(c2cccs2)CC(=O)N1
InChIKey: XJXRJFOTHHTITA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.4, ALogP 3.23, HBA 4, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): Cc1sc(-n2c(C)ccc2C)c(C#N)c1C
InChIKey: WDYUNUCVUSFZSB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 230.34, ALogP 3.64, HBA 3, HBD 0, PSA 28.72, QED 0.73
Compound (SMILES): c1cc2c(nn1)CCc1nonc1-2
InChIKey: LLFFDBWQFZHNAX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.16, ALogP 0.63, HBA 5, HBD 0, PSA 64.7, QED 0.59
Compound (SMILES): COc1c(C(=O)NNC(=O)c2ccccc2)csc1Br
InChIKey: XKTCXRKKDNRJGI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.21, ALogP 2.59, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c3c(sc21)CN(C(C)=O)CC3
InChIKey: AQMZANFCOYGTFF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 532.62, ALogP 3.22, HBA 8, HBD 1, PSA 102.64, QED 0.39
Compound (SMILES): O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccccc1Cl
InChIKey: ZVCQBHOUSKGGHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.82, ALogP 3.69, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): CC(CCN1CCN(c2ccccc2)CC1)c1ccccc1.Cl
InChIKey: CTBSBQGAMZSMMB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.44, ALogP 4, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CCNC(=O)/C=C1\NC(C)(C)Cc2c1ccc1ccccc21
InChIKey: SZTBJCOMAMENNP-BOPFTXTBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.4, ALogP 3.24, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)c2cccc(OS(=O)(=O)N(C)C)c2)cc1
InChIKey: LUXUEXDAQBVPHW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 350.4, ALogP 2.13, HBA 5, HBD 1, PSA 84.94, QED 0.86
Compound (SMILES): COCCCNC(=O)C1CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC1
InChIKey: FDKVOURYMDUWKX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.58, ALogP 1.71, HBA 4, HBD 1, PSA 78.95, QED 0.54
Compound (SMILES): Cc1cccc(CC(=O)Nc2ccon2)c1
InChIKey: AFEIJLUSZUKBHP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.24, ALogP 2.16, HBA 3, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC(C(=O)Nc4cccc(Cl)c4C)C3)c21
InChIKey: UKBDPTUTNXKULG-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 568.92, ALogP 4.75, HBA 4, HBD 1, PSA 86.79, QED 0.56
Compound (SMILES): COC(=O)c1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1
InChIKey: OJZPJHGLUOUICM-LFYBBSHMSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.32, ALogP 3.38, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c(C)c1
InChIKey: AENHWKKJOUKMRL-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 425.55, ALogP 5.17, HBA 5, HBD 1, PSA 75.44, QED 0.54
Compound (SMILES): Cc1nc(SCC(C)C)nc(O)c1Cc1ccccc1
InChIKey: KHUBJKGBWYNSNZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.42, ALogP 3.83, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C
InChIKey: HJPYINKDTCFADY-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 405.48, ALogP 2.11, HBA 5, HBD 2, PSA 108.57, QED 0.74
Compound (SMILES): O=c1oc2cc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c2c1CCC2
InChIKey: DZQIHFSTKNNJBT-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 391.3, ALogP 5, HBA 5, HBD 0, PSA 82.58, QED 0.36
Compound (SMILES): COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O
InChIKey: QUQPHWDTPGMPEX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 610.57, ALogP -1.16, HBA 15, HBD 8, PSA 234.29, QED 0.18
Compound (SMILES): COc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1OC)C2=O
InChIKey: BVPGNKMGLKNYOV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.41, ALogP 3.76, HBA 5, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)cc1
InChIKey: QKVPWWKHMHGNOV-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 394.5, ALogP 3.51, HBA 6, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): CC(C)C(OC(=O)c1cc2occc2n1C)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: XXVYUOXCNINBCB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.42, ALogP 3, HBA 7, HBD 1, PSA 91.93, QED 0.64
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(N)=O)cn2c1C(=O)c1ccccc1
InChIKey: UEXDXWWYRUABLP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 476.58, ALogP 2.64, HBA 7, HBD 1, PSA 132.85, QED 0.47
Compound (SMILES): Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(C(C)C)cc1
InChIKey: GPLHSLYYVYUIIU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 492.69, ALogP 5.68, HBA 5, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): CCOCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCc1ccco1)c1ccncc1
InChIKey: IIMUJAYCBFYCPZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.54, ALogP 2.73, HBA 8, HBD 1, PSA 115.38, QED 0.31