lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc(CSc2nnnn2C)cs1
InChIKey: OJPXXNBBEROJGM-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 475.6, ALogP 3.05, HBA 11, HBD 1, PSA 122.22, QED 0.5
Compound (SMILES): CCCc1cc2c(n1Cc1ccc(OC)cc1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: BGGXIFVLGQITFM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 500.64, ALogP 5.4, HBA 5, HBD 0, PSA 60.77, QED 0.41
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2OC(=O)CCC1CCCC1
InChIKey: UOACKFBJUYNSLK-FQFQRAIGSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 396.57, ALogP 6.13, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): Cn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21
InChIKey: IVIXLRHUBJEOCG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.4, ALogP 3.03, HBA 7, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): CCc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)cc1
InChIKey: PGJZDDHQEYSUCS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.4, ALogP 1.58, HBA 7, HBD 3, PSA 128.07, QED 0.58
Compound (SMILES): CC(C)n1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O
InChIKey: DYRMYAVIRULANX-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 414.49, ALogP 1.6, HBA 6, HBD 2, PSA 124.15, QED 0.63
Compound (SMILES): NC(=O)CCn1c(C(=O)c2ccc(Cl)cc2)c2ccccc2[n+]1[O-]
InChIKey: VIYRZVDOMKSPGJ-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 4877 nM (pChEMBL 5.309999942779541)
Descriptors: MW 343.77, ALogP 2.03, HBA 4, HBD 1, PSA 92.03, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1
InChIKey: GEQSWOLYVJHJDI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.48, ALogP 4.83, HBA 3, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): COc1ccc(Cn2ccnc2SCC(=O)Nc2ccccc2OC)cc1
InChIKey: GYBCLSHNTWDTPO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.47, ALogP 3.68, HBA 6, HBD 1, PSA 65.38, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)C(Sc2nnc3ccccn23)c2ccccc2)c1
InChIKey: RMOUUDGPERUXLO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 390.47, ALogP 4.21, HBA 6, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): CCOC(=O)CCCn1ccc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: BLBUYCWIBGJUDE-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 364.47, ALogP 2.77, HBA 5, HBD 0, PSA 68.61, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c1C
InChIKey: GUNOZTFQSREBNV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.51, ALogP 1.11, HBA 7, HBD 1, PSA 110.48, QED 0.63
Compound (SMILES): c1csc(-c2noc(CN3CCc4sccc4C3)n2)c1
InChIKey: XMEWSHPHFCQNAI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.41, ALogP 3.42, HBA 6, HBD 0, PSA 42.16, QED 0.74
Compound (SMILES): COc1cccc(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)c1
InChIKey: NXZFDXOORDLROU-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 338.82, ALogP 2.52, HBA 5, HBD 2, PSA 68.18, QED 0.84
Compound (SMILES): Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)o2)cc1
InChIKey: RAFGCPXYDZDFMB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 481.62, ALogP 3.84, HBA 6, HBD 0, PSA 83.72, QED 0.53
Compound (SMILES): Cc1ccccc1N1CC(C(=O)Nc2ccc(Br)cc2)CC1=O
InChIKey: GWSHGIPVBLXMCJ-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 373.25, ALogP 3.75, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): COC(=O)c1ccc(N2CCC(c3cc(-c4ccc(OC)cc4)[nH]n3)CC2)c([N+](=O)[O-])c1
InChIKey: ZMIRPKQRKYFMDH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.47, ALogP 4.16, HBA 7, HBD 1, PSA 110.59, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1
InChIKey: ZXWUGNOUQROOFZ-FNORWQNLSA-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 395.81, ALogP 4.12, HBA 3, HBD 0, PSA 36.44, QED 0.73
Compound (SMILES): O=C(O)CSc1c2c(nc3cc(C(=O)NCCN4CCOCC4)ccc13)CCC2
InChIKey: SYPZFOQBUJDDPX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.52, ALogP 1.96, HBA 6, HBD 2, PSA 91.76, QED 0.67
Compound (SMILES): CCCc1cnc(NCCNCC(O)COc2ccc(Cl)c(Cl)c2)nc1
InChIKey: KYRVIANWYTYSDU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.32, ALogP 3.18, HBA 6, HBD 3, PSA 79.3, QED 0.5
Compound (SMILES): CCC(CC)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIKey: TZEKCDYYOXNMGC-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 307.35, ALogP 2.63, HBA 5, HBD 1, PSA 81.7, QED 0.82
Compound (SMILES): CC1C(=O)N2CCCc3cc(NS(=O)(=O)c4ccccc4)cc1c32
InChIKey: IJSWYLOFHPKSPH-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 342.42, ALogP 2.88, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): Cc1ccc(C(=O)NC2CSc3ccc(C)cc3C2=O)cc1
InChIKey: UOECOVNTMWBXSD-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 311.41, ALogP 3.39, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CCOc1ccc(NC2OCC(O)C(O)C2O)c([N+](=O)[O-])c1
InChIKey: AMZORTHDRNMFTE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.29, ALogP -0.16, HBA 8, HBD 4, PSA 134.32, QED 0.44
Compound (SMILES): CCCCN1C(=O)/C(=N\Nc2ccccc2O)c2ccccc21
InChIKey: GBMBFEKPBJAWLZ-JZJYNLBNSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 309.37, ALogP 3.36, HBA 4, HBD 2, PSA 64.93, QED 0.66
Compound (SMILES): CNC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIKey: GRYWTBNHBBQZDT-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 386.88, ALogP 2.56, HBA 5, HBD 2, PSA 92.34, QED 0.8
Compound (SMILES): CCN(CC)C(S)=Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIKey: OSZZHOCQEJIFDM-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 324.4, ALogP 2.52, HBA 5, HBD 1, PSA 68.2, QED 0.39
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1nc(-c2ccncc2)ncc1S(=O)(=O)c1ccccc1
InChIKey: SBWTZVRCUMHJBO-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 470.58, ALogP 5.47, HBA 7, HBD 0, PSA 85.7, QED 0.34
Compound (SMILES): Cc1nn(-c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)c(C)c1Br
InChIKey: KYFYKZHAVHCZRO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.19, ALogP 4.87, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)CC(c2ccc(F)cc2)c2ccc(OC)cc2)cc1
InChIKey: DOMONYRRRNRLQM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.43, ALogP 5, HBA 3, HBD 1, PSA 47.56, QED 0.63
Compound (SMILES): S=C(Nc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: WLAWXHSANCALTR-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 275.2, ALogP 3.79, HBA 1, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): CCCCCCCCn1c(=O)c(C(=O)OC)c(N)c2ccccc21
InChIKey: URSILZJIVKMCME-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 330.43, ALogP 3.73, HBA 5, HBD 1, PSA 74.32, QED 0.59
Compound (SMILES): O=C(NCC1CCCO1)C(C(=O)c1ccccc1)n1cc(Cl)ccc1=O
InChIKey: NZAHMJMWPJTVMX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.82, ALogP 2.22, HBA 5, HBD 1, PSA 77.4, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C
InChIKey: KYZZPAIOLUDIEZ-KRWDZBQOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 507.63, ALogP 3.03, HBA 7, HBD 3, PSA 142.72, QED 0.48
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1nnc(C)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: UTSYFIDSBNGQSB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 455.5, ALogP 3.17, HBA 9, HBD 0, PSA 120.46, QED 0.21
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCC(C(=O)N2CCCC2)O3)c1C
InChIKey: NJQSVXDSWBJXLZ-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.5, ALogP 2.87, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NCCSCc2ccccc2)cc1[N+](=O)[O-]
InChIKey: YKMVAGDTRRIWPF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.41, ALogP 3.57, HBA 4, HBD 1, PSA 72.24, QED 0.48
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc(OCC(=O)O)cc2)c1
InChIKey: VOGLYNZFYACBFP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 367.38, ALogP 1.97, HBA 6, HBD 2, PSA 111.16, QED 0.73
Compound (SMILES): CCOC(=O)c1noc(C)c1C(=O)Nc1nccs1
InChIKey: BJNZVQSPJXVVKW-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 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 281.29, ALogP 1.87, HBA 7, HBD 1, PSA 94.32, QED 0.86
Compound (SMILES): COC(=O)CNC(=O)C1(CC(C)C)C=CCN1C(=O)c1ccccc1
InChIKey: BLVFGPPDONPBHI-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 344.41, ALogP 1.77, HBA 4, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1Cl
InChIKey: MBMCWDNXHQYXFF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.78, ALogP 3.75, HBA 3, HBD 2, PSA 71.19, QED 0.84
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c1.Cl
InChIKey: XLOHMCULAWTIJH-LMOVPXPDSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.53, ALogP 4.14, HBA 6, HBD 3, PSA 109.83, QED 0.39
Compound (SMILES): CCCCCCC(C)N=C(S)Nc1cc(S(=O)(=O)N(C)C)ccc1C
InChIKey: WYWHJMYLFXZABE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.6, ALogP 4.3, HBA 3, HBD 2, PSA 61.77, QED 0.29
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: YWRYVRRBDUZEOE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 422.48, ALogP 3.65, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): COC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12
InChIKey: BUKQZJZSLPYEOY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 3.49, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): CC(C)(C)NC(=O)C(=O)NN=C1CCCCCC1
InChIKey: DDLGYAWSNHGLKX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.35, ALogP 1.73, HBA 3, HBD 2, PSA 70.56, QED 0.42
Compound (SMILES): O=C(OCC(=O)N1CCCC1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: AHGIDRUZDJWBLF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.71, ALogP 2.03, HBA 5, HBD 0, PSA 89.75, QED 0.48
Compound (SMILES): Cc1nc2ccccc2n1CCOc1ccc(F)cc1
InChIKey: RZZOCRPOZNQGBC-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 270.31, ALogP 3.56, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2c(Cl)n(C)c3ccccc23)cc1
InChIKey: KYHTWKCDLVOIBX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.77, ALogP 4.39, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc[nH]2)C(C)C)cc1
InChIKey: FTHNIYSIGNRVOD-KRWDZBQOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.4, ALogP 2.5, HBA 4, HBD 2, PSA 88.26, QED 0.6
Compound (SMILES): Cc1ccc(SC(C)C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: KGMXPZLUFVPRMG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 340.49, ALogP 3.82, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1ccccc1
InChIKey: JPCFCRYJQADYJZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.83, ALogP 4.03, HBA 4, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): O=c1c2cccnc2n(Cc2cccc(F)c2)c(=O)n1Cc1ccccc1Cl
InChIKey: NMBUTQWZUYRTLM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.82, ALogP 3.45, HBA 5, HBD 0, PSA 56.89, QED 0.53
Compound (SMILES): CCNc1nc(Oc2c(Cl)cccc2Cl)cc(C(F)(F)F)n1
InChIKey: GUHCWPAQANNICY-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 352.14, ALogP 5.03, HBA 4, HBD 1, PSA 47.04, QED 0.84
Compound (SMILES): COc1ccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccccc3C)c2=O)cc1
InChIKey: XKZQTWXTWIWWFK-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 398.42, ALogP 4.15, HBA 7, HBD 0, PSA 75.08, QED 0.45
Compound (SMILES): O=C(O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: DAGHZWDKUHNSKL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.36, ALogP 3.71, HBA 7, HBD 3, PSA 181.78, QED 0.36
Compound (SMILES): O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCC(O)c1ccccc1
InChIKey: UYGNVAUODFXWOK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.45, ALogP 3.69, HBA 5, HBD 2, PSA 88.77, QED 0.45
Compound (SMILES): CCC(C)NC(=O)Cc1cn(C)c2ccccc12
InChIKey: QBUWFOHFRFMECD-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 244.34, ALogP 2.64, HBA 2, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): COc1ccc2c(c1)OCc1c-2oc2cc(OC)ccc12
InChIKey: FLEXCYTURSFUNC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.3, ALogP 4.01, HBA 4, HBD 0, PSA 40.83, QED 0.71
Compound (SMILES): CCc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O
InChIKey: PZNDJINZJIKLPD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.53, ALogP 2.36, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): Cc1ccc(Sc2ncccc2C(=O)O)c(C)c1
InChIKey: NCGXUBLFJFDNMA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 259.33, ALogP 3.55, HBA 3, HBD 1, PSA 50.19, QED 0.92
Compound (SMILES): Cc1ccc(CCN2CC(C(=O)NCCCN3CCN(C)CC3)CC2=O)cc1
InChIKey: CIDMARPQRXSPAU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.54, ALogP 1.14, HBA 4, HBD 1, PSA 55.89, QED 0.68
Compound (SMILES): Cc1c(C(c2ccccc2Cl)c2c(O)oc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: AAFPLNMWTNFEGE-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 472.93, ALogP 5.13, HBA 6, HBD 1, PSA 77.37, QED 0.39
Compound (SMILES): COc1ccccc1OCC(=O)NCC1(N2CCOCC2)CCCCC1
InChIKey: FDCMGIBLJMEVDM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.47, ALogP 2.23, HBA 5, HBD 1, PSA 60.03, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(C(F)(F)F)nc3c2nnn3Cc2ccccc2Cl)cc1
InChIKey: YNOVCIYSWOADRP-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 461.84, ALogP 4.64, HBA 7, HBD 2, PSA 97.62, QED 0.45
Compound (SMILES): Cc1ccc(OC(=O)c2ccccc2C(=O)OCC(F)(F)C(F)F)cc1
InChIKey: BUNPBOVYBNVULY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.3, ALogP 4.27, HBA 4, HBD 0, PSA 52.6, QED 0.43
Compound (SMILES): Cc1nc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)cs1
InChIKey: HZPGNZICCMYREP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 448.59, ALogP 3.47, HBA 5, HBD 1, PSA 65.54, QED 0.6
Compound (SMILES): CCN1C(=O)N(CC)C2NC(S)=NC21
InChIKey: SLAZPVUEIVSDMW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 214.29, ALogP 0.3, HBA 3, HBD 2, PSA 47.94, QED 0.65
Compound (SMILES): COc1ccc(Nc2ncnc3c2nc2n3CCCCC2)cc1
InChIKey: IFHJMBJNKXXWOI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.37, ALogP 3.3, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: GMGQGZYFQSCZCW-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 242.23, ALogP 2.85, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCCC3)C2=O)c1
InChIKey: VAWHKRZHLMSOPU-VKAVYKQESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.56, ALogP 3.69, HBA 5, HBD 0, PSA 49.85, QED 0.53
Compound (SMILES): Cc1csc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)n1
InChIKey: NQXLXTPGUIQTQL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 498.65, ALogP 2.04, HBA 9, HBD 1, PSA 101.07, QED 0.58
Compound (SMILES): Cc1nn(CCCC(=O)NC(C)c2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIKey: CIDOGOSKFSOIGL-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 429.52, ALogP 3.86, HBA 6, HBD 1, PSA 81.81, QED 0.48
Compound (SMILES): Cc1cc(NC2CCCCC2)nc(-c2ccccc2O)n1
InChIKey: RLDIRYHENJYXKS-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 283.38, ALogP 3.9, HBA 4, HBD 2, PSA 58.04, QED 0.9
Compound (SMILES): Cc1cccc(-n2nc3c(c2NC(=O)CCCl)CSC3)c1
InChIKey: JLUGXAWWBNFIIP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.83, ALogP 3.49, HBA 4, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIKey: LMEMMZSNWSRGRP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.31, ALogP 1.54, HBA 7, HBD 3, PSA 173.58, QED 0.51
Compound (SMILES): CCN(C(=O)Cn1c(=O)n(-c2cc(OC)c(OC)c(OC)c2)c(=O)c2ccccc21)c1cccc(C)c1
InChIKey: MVVVISCCCDBRBZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 503.56, ALogP 3.54, HBA 8, HBD 0, PSA 92, QED 0.37
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)NC3CC3)cc12
InChIKey: RVIPGMCDIBEWAQ-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 297.38, ALogP 3.29, HBA 4, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): Br.COc1ccc(C(=O)CN2Cc3ccccc3C2=N)cc1
InChIKey: DCUGFMQQNRTZQG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.33, ALogP 2.72, HBA 3, HBD 1, PSA 53.39, QED 0.88
Compound (SMILES): CCOCCCNC(=O)c1c(NC(=O)c2cc(=O)c3ccccc3o2)sc2c1CCC2
InChIKey: ZDFFDMGESODDRC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 440.52, ALogP 3.75, HBA 6, HBD 2, PSA 97.64, QED 0.52
Compound (SMILES): CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccc(C)cc1
InChIKey: ZNWOXXNWJSQNTC-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 383.25, ALogP 4.38, HBA 4, HBD 0, PSA 51.96, QED 0.63
Compound (SMILES): Cc1nn(C)cc1/C=C/C(=O)c1ccc(O)cc1
InChIKey: ABAWOOLKLLGUCV-VMPITWQZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 242.28, ALogP 2.33, HBA 4, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)Sc2cccc[n+]2[O-])sc2c1CCN(Cc1ccccc1)C2
InChIKey: BGEITUDXWLKHIX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 497.64, ALogP 4.24, HBA 7, HBD 1, PSA 85.58, QED 0.22
Compound (SMILES): COc1cc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)cc(OC)c1
InChIKey: OSLQKYJNHKLNSP-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 416.53, ALogP 3.96, HBA 8, HBD 1, PSA 86.23, QED 0.58
Compound (SMILES): C=CCNc1nc(-c2sc(NC(=O)CC)nc2C)cs1
InChIKey: KKIRFKFYYRXZIV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.43, ALogP 3.52, HBA 6, HBD 2, PSA 66.91, QED 0.8