lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(S)nnc1-c1cccc2ccccc12
InChIKey: MGUHLOGXTXQTPS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.32, ALogP 2.92, HBA 4, HBD 1, PSA 30.71, QED 0.66
Compound (SMILES): O=C(NCc1ccc(F)cc1)N1CCc2ccccc2C1
InChIKey: DOIKZBXXUDZCJO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.33, ALogP 3.09, HBA 1, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCCCC2)cc1
InChIKey: RNQKPQAFZMVUOI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.54, ALogP 4.33, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): CCOC(=O)c1cnn2c(C)cc(-c3ccc(F)cc3)nc12
InChIKey: VQILILFDCZMTIG-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 = 398107.2 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 299.31, ALogP 3.02, HBA 5, HBD 0, PSA 56.49, QED 0.7
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LQKMZFOYZVJQRT-HNNXBMFYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 377.42, ALogP 1.24, HBA 5, HBD 3, PSA 127.59, QED 0.65
Compound (SMILES): C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nc(=O)c(CC)c1O
InChIKey: VICFOPJEKWKNMZ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 395.48, ALogP 3.58, HBA 6, HBD 2, PSA 84.22, QED 0.36
Compound (SMILES): N#C/C=C1/NC(=O)c2ccccc2S1
InChIKey: YSMUIMWYNWGLNF-UITAMQMPSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 10046.9 nM (pChEMBL 5)
Descriptors: MW 202.24, ALogP 1.89, HBA 3, HBD 1, PSA 52.89, QED 0.65
Compound (SMILES): Cn1nccc1C(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIKey: WEZRHPWWPXDLTL-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 377.49, ALogP 3.71, HBA 5, HBD 1, PSA 64.74, QED 0.76
Compound (SMILES): COc1ccc(/C=C2/CC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC
InChIKey: FIXSNVIGQYWEGE-VCFJNTAESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 440.49, ALogP 4.57, HBA 7, HBD 0, PSA 72.45, QED 0.56
Compound (SMILES): Fc1ccc(Cc2nnc(-c3cccs3)o2)cc1
InChIKey: ACFGBZMGVXGFDI-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 260.29, ALogP 3.53, HBA 4, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)c3ccccc3S1(=O)=O)n2CCC
InChIKey: QJVOBKRIKBPZFX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 445.5, ALogP 1.44, HBA 8, HBD 1, PSA 127.13, QED 0.59
Compound (SMILES): O=C(Nc1ccccn1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: IZSHJOFFJKJELW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.38, ALogP 2.71, HBA 5, HBD 1, PSA 93.2, QED 0.59
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(S)=Nc3ccccc3)CC2)cc1
InChIKey: ROPISUAGAMVYQI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.46, ALogP 3.63, HBA 3, HBD 1, PSA 35.91, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)COc2ccc3oc4ccccc4c3c2)no1
InChIKey: OTKTWYAMNFJCGD-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 322.32, ALogP 3.9, HBA 5, HBD 1, PSA 77.5, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: DZBWIHLQJHMFEI-SDNWHVSQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 531.68, ALogP 4.39, HBA 7, HBD 1, PSA 97.41, QED 0.43
Compound (SMILES): O=c1cccc2n1CC1CC2CN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1
InChIKey: FGHUAHMBZBDDOQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.89, ALogP 3.25, HBA 7, HBD 0, PSA 68.84, QED 0.5
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c(C(=O)OCC)cc(-c3ccc(OC(F)F)cc3)nc21
InChIKey: ZWOFYGCTGNLJLB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.41, ALogP 3.33, HBA 7, HBD 1, PSA 103.28, QED 0.55
Compound (SMILES): COc1ccccc1C(CCN(Cc1cccs1)C(C)=O)c1ccco1
InChIKey: VETNKIMIPJMVSA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.49, ALogP 4.92, HBA 4, HBD 0, PSA 42.68, QED 0.57
Compound (SMILES): COc1cccc2nc3c(O)n(CCN(C)C)cnc-3c12
InChIKey: QBIRRXOMWZEPQM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.34, ALogP 1.81, HBA 6, HBD 1, PSA 63.41, QED 0.79
Compound (SMILES): COc1ccccc1CNc1ccc([N+](=O)[O-])cc1C
InChIKey: FRUVMUVSFMLXIO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.3, ALogP 3.52, HBA 4, HBD 1, PSA 64.4, QED 0.67
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
InChIKey: QPQGCGBDBCJRSH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.99, ALogP 5.54, HBA 4, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C(NC(NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: RETLJHJSLJBNPL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCCCC1
InChIKey: JFPCTOBGPTXETR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 331.44, ALogP 2.85, HBA 4, HBD 1, PSA 58.1, QED 0.88
Compound (SMILES): COC(=O)c1cccc(CSc2nnc(-c3ccco3)n2-c2ccccc2)c1
InChIKey: WPBWTLIGRHVFAF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 391.45, ALogP 4.61, HBA 7, HBD 0, PSA 70.15, QED 0.35
Compound (SMILES): CCOCCCNC(=O)CSCc1nc(-c2ccc(SC)cc2)oc1C
InChIKey: BSWTVJIFRHUOOO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.56, ALogP 4.15, HBA 6, HBD 1, PSA 64.36, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-n2cc(-c3cc4ccccc4oc3=O)nc2S)cc1
InChIKey: YBJIUHGQLDMPKY-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 364.38, ALogP 3.63, HBA 6, HBD 2, PSA 85.33, QED 0.43
Compound (SMILES): N=C(Cc1ccc(Cl)cc1)NOC(=O)c1cccc2ccccc12
InChIKey: PDIPALLOXOFUBU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.79, ALogP 4.37, HBA 3, HBD 2, PSA 62.18, QED 0.42
Compound (SMILES): O=C(c1ccncc1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(F)cc1
InChIKey: WCPNFCSIAGPKCD-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 450.49, ALogP 4.88, HBA 5, HBD 0, PSA 80.48, QED 0.44
Compound (SMILES): Nc1ccc(-n2nncc2-c2ccco2)cc1
InChIKey: YEZVPFIMIOWAJG-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 226.24, ALogP 2.11, HBA 5, HBD 1, PSA 69.87, QED 0.68
Compound (SMILES): Cc1cc[n+]2c3c(cccc13)CCC2.[Cl-]
InChIKey: RQLJXKMVDPGOSV-UHFFFAOYSA-M
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 63228 nM (pChEMBL 4.199999809265137)
Descriptors: MW 184.26, ALogP 2.38, HBA 0, HBD 0, PSA 3.88, QED 0.55
Compound (SMILES): CC(C)(C)CN1CCNC(=O)C1CC(=O)NC1Cc2ccccc2C1
InChIKey: SXTUAVZTFSESJC-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 343.47, ALogP 1.51, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): Cc1c(C(=O)NCc2ccccn2)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: FFIFYMMIWQFFRW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.42, ALogP 3.84, HBA 5, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N(C)Cc2cccnc2)nc1
InChIKey: DFZNBKKKKBSJML-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.45, ALogP 2.14, HBA 5, HBD 0, PSA 66.4, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)c1ccccc1CO
InChIKey: CYMDYUHOPAWQJF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.29, ALogP 2.11, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: DSTIQWDAEFURGJ-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 406.94, ALogP 3.16, HBA 4, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): COc1ccc(CNC(=O)CCCn2nc([N+](=O)[O-])cc2C)cc1
InChIKey: LUZUGJRKUWDRLZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.36, ALogP 2.2, HBA 6, HBD 1, PSA 99.29, QED 0.59
Compound (SMILES): C=CCNc1scc(-c2ccccc2)[n+]1CC=C.[Br-]
InChIKey: FHOLFUUVMKSXAQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.38, ALogP 3.49, HBA 2, HBD 1, PSA 15.91, QED 0.62
Compound (SMILES): OC1=C2C(=Nc3cc4c(cc3C2c2ccc(F)cc2)OCO4)CO1
InChIKey: HQLDRFOGWGLUIT-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 325.3, ALogP 3.57, HBA 5, HBD 1, PSA 60.28, QED 0.87
Compound (SMILES): Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: GCZMZXAUJZPUNB-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 471.63, ALogP 3.83, HBA 7, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccccc3C)c3ccccc23)CC1
InChIKey: WZWQLHZHDBNBMN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 483.59, ALogP 3.07, HBA 6, HBD 0, PSA 88.92, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2nnc3ccccc32)cc1
InChIKey: IALXHXAVVZFRKL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.34, ALogP 2.25, HBA 6, HBD 1, PSA 86.11, QED 0.73
Compound (SMILES): Cc1nc(C(C)N(C)Cc2nc(-c3ccc4c(c3)OCO4)no2)c(C)s1
InChIKey: ZWWQATSYEAYHCL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.45, ALogP 3.73, HBA 8, HBD 0, PSA 73.51, QED 0.68
Compound (SMILES): Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1ccc(C#N)cc1.O=C(O)C(=O)O
InChIKey: FOBHDJSBTKPUPA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 333.35, ALogP 3.48, HBA 6, HBD 1, PSA 96.78, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: KDHBHPFCXWQQSX-PKNBQFBNSA-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 379.41, ALogP 3.93, HBA 5, HBD 1, PSA 77.62, QED 0.38
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(F)c1
InChIKey: RAUYTJLQISREEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccco2)nc1
InChIKey: GHRFBZFIFYIEKN-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 287.32, ALogP 2.91, HBA 4, HBD 2, PSA 84.23, QED 0.91
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1Br
InChIKey: ANVKONNLYQQYNM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.72, ALogP 5.6, HBA 4, HBD 2, PSA 80.57, QED 0.5
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)o1)Oc1ccccc1
InChIKey: QYVVQOBPBZCRPZ-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 313.34, ALogP 2.83, HBA 7, HBD 0, PSA 78.11, QED 0.41
Compound (SMILES): CCc1ccc(C2=NN=C(Nc3cccc(S(=O)(=O)N(C)C)c3)SC2)cc1
InChIKey: KHWOFOKQCKHWOQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 402.55, ALogP 3.42, HBA 6, HBD 1, PSA 74.13, QED 0.83
Compound (SMILES): Cc1c(C(S)=Nc2ccccc2)cnn1-c1ccccc1
InChIKey: CYYMTAMKAQPVIJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 293.4, ALogP 4.19, HBA 3, HBD 1, PSA 30.18, QED 0.44
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCOCC2)c2ccccc23)cc1
InChIKey: FBIMUJNWOXQIQY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  14300 nM (pChEMBL 4.84499979019165)
Descriptors: MW 423.5, ALogP 2.51, HBA 8, HBD 0, PSA 89.69, QED 0.5
Compound (SMILES): CCCN1C(=O)c2cc(C(=O)NCc3ccc(OC)cc3)ccc2C1O
InChIKey: XBUSIDVZYYVIIO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 354.41, ALogP 2.48, HBA 4, HBD 2, PSA 78.87, QED 0.84
Compound (SMILES): Cc1ccccc1NCC(=O)c1ccc(Br)cc1
InChIKey: GBEWQLSLKACAHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.19, ALogP 4.05, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCOC(=O)C(=O)C1=C(N2CCOCC2)/C(=C\c2ccc(F)cc2)CC1
InChIKey: TUYJZFKNMQDQTR-SQFISAMPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.4, ALogP 2.72, HBA 5, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)Cc4ccccc4)n3)ccc21
InChIKey: NNDDJXQSHQTIMV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.52, ALogP 3.31, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): COc1ccc(/C=C/C(O)=C2\C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
InChIKey: MBVAUKGGLPANSV-OWYUXPLGSA-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 377.44, ALogP 4.28, HBA 4, HBD 1, PSA 59, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(C)(C)C(C)N2C
InChIKey: BVRISEIGABVOQV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 232.33, ALogP 2.76, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CCOc1ccccc1OCC(=O)O
InChIKey: MZQTVOLNWAPPBT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 196.2, ALogP 1.55, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1ccc(NC(=O)c2ccccc2)cc1.[Br-]
InChIKey: DGTLXTRLUHKDEL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 4.36, HBA 3, HBD 2, PSA 79.15, QED 0.33
Compound (SMILES): COc1ccc(/C=C\C(=O)c2c(O)ccc3c(C)cc(=O)oc23)cc1
InChIKey: HDUCFYDVZCKUNA-UITAMQMPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.34, ALogP 3.71, HBA 5, HBD 1, PSA 76.74, QED 0.45
Compound (SMILES): O=C(O)CCS(=O)(=O)Cc1ccccc1F
InChIKey: BDAQTOXUJYSRFY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 246.26, ALogP 1.22, HBA 3, HBD 1, PSA 71.44, QED 0.85
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C\C=C\c1ccco1
InChIKey: CYBHHBKAWPDSQN-NDUUIVGLSA-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 296.35, ALogP 3.92, HBA 4, HBD 1, PSA 54.6, QED 0.87
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)NC(C)CCn3cccn3)no2)cc1
InChIKey: GHZJAXPNYISCFT-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 382.42, ALogP 2.86, HBA 7, HBD 1, PSA 99.25, QED 0.57
Compound (SMILES): Cc1nn(Cc2noc(C(=O)NC3CCC(C)CC3)n2)c(C)c1Br
InChIKey: QRBCOXHKCXBEEQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.29, ALogP 3, HBA 6, HBD 1, PSA 85.84, QED 0.86
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1c(C)nn(Cc2ccccc2)c1Cl
InChIKey: MQQQPSSFXKVTHA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.85, ALogP 4.46, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)cc2)c1
InChIKey: BJJDBOGTFMSPSR-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 277.35, ALogP 2.81, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1cc([N+](=O)[O-])cc2c1NC(=O)C2(O)N1CCCC(C)C1
InChIKey: BQFKSLBLOMEADE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 305.33, ALogP 1.73, HBA 5, HBD 2, PSA 95.71, QED 0.64
Compound (SMILES): CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)c3cc(C)cc(C)c3)N2C=C1
InChIKey: IGPQOEKCGZJZGS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 448.57, ALogP 3.56, HBA 4, HBD 1, PSA 82.08, QED 0.75
Compound (SMILES): COc1cccc(C2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)C(c4ccc(F)cc4)C3=C(O)C2)c1
InChIKey: NFRXHJDTUCCWFK-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 514.55, ALogP 6.25, HBA 5, HBD 2, PSA 99.43, QED 0.41
Compound (SMILES): O=C(NCCOc1ccccc1)c1ccccc1NC(=O)C1CCCO1
InChIKey: NEAAQTDWNJDKEY-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 354.41, ALogP 2.61, HBA 4, HBD 2, PSA 76.66, QED 0.75
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NCc1ccc(F)cc1
InChIKey: XKAPTUHHVFLODZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.33, ALogP 1.94, HBA 8, HBD 1, PSA 118.39, QED 0.31
Compound (SMILES): CC1=C(C(=O)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)NC(S)=N1
InChIKey: GWNYQRMIYISHOT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 353.4, ALogP 3.68, HBA 5, HBD 2, PSA 84.6, QED 0.38
Compound (SMILES): CC(=O)c1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIKey: QMSACTASNWSTFS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 403.53, ALogP 2.59, HBA 4, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): Cc1nc2c(=O)n(C)c(=O)[nH]c2n1Cc1ccccc1
InChIKey: LFZJGQSDRWRZIR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.29, ALogP 0.78, HBA 5, HBD 1, PSA 72.68, QED 0.75
Compound (SMILES): c1ccc(-n2ncc3c2ncn2c(C4CCCCC4)nnc32)cc1
InChIKey: OINHUSSGRKSELU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.38, ALogP 3.51, HBA 6, HBD 0, PSA 60.9, QED 0.57
Compound (SMILES): CC1(C)CC2(CC(C)(C(=O)CSc3nc4ccccc4s3)OC2=O)C(=O)O1
InChIKey: ILPZFZKVFAQLTN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.5, ALogP 3.38, HBA 8, HBD 0, PSA 82.56, QED 0.44
Compound (SMILES): COc1ccc2nc3oc(C(=O)Nc4ccc(OC)c(OC)c4)cc3cc2c1
InChIKey: LWKMIRSVIVHWKU-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 378.38, ALogP 4.26, HBA 6, HBD 1, PSA 82.82, QED 0.56
Compound (SMILES): O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCc1ccco1
InChIKey: IYUGEWHZVPJNER-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 455.52, ALogP 3.21, HBA 8, HBD 2, PSA 114.43, QED 0.31
Compound (SMILES): CCn1c(COc2ccc(C)cc2)nc2ccccc21
InChIKey: FBXDQANPSGHGFG-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 266.34, ALogP 3.94, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): C[n+]1cn(CC(O)COCc2ccccc2)c2ccccc21.[I-]
InChIKey: DBLZDBJSKAYJFC-UHFFFAOYSA-M
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.38, ALogP 2.04, HBA 3, HBD 1, PSA 38.27, QED 0.71
Compound (SMILES): COc1ccc(C)cc1N(C(=O)c1ccccc1F)c1nc2ccccc2s1
InChIKey: RNVFZESSWKGJFG-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 392.45, ALogP 5.73, HBA 4, HBD 0, PSA 42.43, QED 0.45
Compound (SMILES): Clc1ccccc1CSc1cn2c(n1)CCC2
InChIKey: KKUQCSKFYZAODQ-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 264.78, ALogP 3.78, HBA 3, HBD 0, PSA 17.82, QED 0.79
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: NNUBSEGSPDADMG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.48, ALogP 2.28, HBA 6, HBD 0, PSA 76.15, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1
InChIKey: ZUFBABYGWRLRJQ-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 49740 nM (pChEMBL 4.300000190734863)
Descriptors: MW 459.73, ALogP 4.72, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CC(C)n1nc(C(=O)Oc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: GRKDOICEMDHVKO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.78, ALogP 3.85, HBA 5, HBD 0, PSA 61.19, QED 0.54
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1
InChIKey: YYERFXCGSCAAII-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.55, ALogP 4.28, HBA 9, HBD 1, PSA 98.42, QED 0.43
Compound (SMILES): CC1(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)CC1(Cl)Cl
InChIKey: QSOSSPMYMQHVQZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.29, ALogP 2.78, HBA 4, HBD 1, PSA 69.02, QED 0.64
Compound (SMILES): c1cc2c3c(cccc3c1)NC1(CCC3(CC1)Nc1cccc4cccc(c14)N3)N2
InChIKey: NCQQPRUQJZARLC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.51, ALogP 6.33, HBA 4, HBD 4, PSA 48.12, QED 0.28
Compound (SMILES): COCc1n[nH]c2c1C(c1ccc(OC)cc1)C(C#N)=C(N)O2
InChIKey: PRHUPQFGFQHUJY-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 312.33, ALogP 1.78, HBA 6, HBD 2, PSA 106.18, QED 0.89