lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccsc1
InChIKey: GKWSBQQUIXFONZ-KPKJPENVSA-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 377.22, ALogP 3.18, HBA 4, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): COc1ccccc1CNc1ncnc2cc(OC)c(OC)cc12
InChIKey: CGOWWHDWPXUCRT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.37, ALogP 3.27, HBA 6, HBD 1, PSA 65.5, QED 0.75
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2CCOCC2)n1
InChIKey: UFNBHNWNVMMUCR-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 271.24, ALogP 2.12, HBA 4, HBD 0, PSA 49.15, QED 0.78
Compound (SMILES): CCOC(=O)CSc1nc2cc(C(=O)N3CCCC3)ccc2c(=O)n1Cc1ccccc1
InChIKey: YYNWKMNVQAIPEI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 451.55, ALogP 3.34, HBA 7, HBD 0, PSA 81.5, QED 0.31
Compound (SMILES): Cc1ccccc1CN1C(=O)Nc2ccccc2C(=O)N1C(C)(C)C
InChIKey: UZYZRNHVEUCCTM-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 337.42, ALogP 4.2, HBA 2, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): O=C(COc1ccc(Br)cc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1
InChIKey: XQQSIVFGMGNUDN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 536.49, ALogP 4.63, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): CSc1ccc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1
InChIKey: NTFSRAZSEJROKC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.39, ALogP 3.36, HBA 6, HBD 1, PSA 77.5, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(c2ncccn2)CC1
InChIKey: MWBWBHRTQPZSQJ-SNAWJCMRSA-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 284.32, ALogP 1.43, HBA 5, HBD 0, PSA 62.47, QED 0.8
Compound (SMILES): CC(CC(=O)O)CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: DGFOKAWOKPYRQY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.46, ALogP 1.08, HBA 5, HBD 1, PSA 94.99, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)cc1
InChIKey: GEXHICPGGJBXPB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.47, ALogP 4.59, HBA 6, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): CCc1ccc(NC(=O)/C(C#N)=C/c2cc3ccc(C)cc3nc2N2CCOCC2)cc1
InChIKey: OOGBUBDEGXEWRY-CJLVFECKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.52, ALogP 4.49, HBA 5, HBD 1, PSA 78.25, QED 0.48
Compound (SMILES): CCOc1ccccc1NC(=O)CN1C(=O)CSC(C)C1=O
InChIKey: CWUBOJBZGPUTTM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.39, ALogP 1.51, HBA 5, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)[O-])c2c1.[Na+]
InChIKey: OZXMAWAQMAKQFH-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.32, ALogP 2.73, HBA 4, HBD 1, PSA 59.42, QED 0.86
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc(C(=O)Nc3ccc(O)cc3)cc2)cc1
InChIKey: NTUFEBBTJBFFBV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.48, ALogP 4.68, HBA 4, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): c1ccc(Oc2cnc3ccccc3n2)cc1
InChIKey: BSDZLWKEACOABU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 222.25, ALogP 3.42, HBA 3, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc(F)cc1
InChIKey: ZWTDWIMWUJLLOB-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 337.76, ALogP 3.22, HBA 4, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): CC(C)CCNC(=O)C(c1ccc(O)cc1)N(C(=O)C1COc2ccccc2O1)c1cccc(O)c1
InChIKey: HJKCLRGMJQZMPS-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 490.56, ALogP 4.17, HBA 6, HBD 3, PSA 108.33, QED 0.44
Compound (SMILES): Oc1nc(-c2cccnc2)nc2sc(-c3ccccc3)cc12
InChIKey: WSOJFBCHEQPUNS-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 305.36, ALogP 4.13, HBA 5, HBD 1, PSA 58.9, QED 0.6
Compound (SMILES): N=c1c2c(ncn1Cc1ccco1)Oc1ccc3ccccc3c1C2c1ccccc1
InChIKey: YIGBSQVLQFJCDF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 5.44, HBA 5, HBD 1, PSA 64.04, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)no2)cc1OC
InChIKey: PIKYGPSHLJUJCU-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 414.41, ALogP 3.64, HBA 8, HBD 1, PSA 101.28, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C(c1cc(OC)c(OC)c(OC)c1)NCC2
InChIKey: UGOVBXCSQHMXPG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.42, ALogP 2.96, HBA 6, HBD 1, PSA 58.18, QED 0.86
Compound (SMILES): Cc1cc2ccccc2cc1CN1CCOCC1
InChIKey: VSGQPQQLYRZFGM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 241.33, ALogP 2.98, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CCC(C)NC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc12
InChIKey: ITPDOOKHXMTWLY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.48, ALogP 2.05, HBA 7, HBD 2, PSA 111.55, QED 0.56
Compound (SMILES): Cc1cnc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIKey: BIJNMUSGNAYOTK-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 343.34, ALogP 1.74, HBA 7, HBD 1, PSA 99.64, QED 0.84
Compound (SMILES): CC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N1CCc2ccccc21
InChIKey: GLCZABYFEMMPFG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.56, ALogP 5.28, HBA 5, HBD 0, PSA 58.98, QED 0.4
Compound (SMILES): COc1cc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2)cc(OC)c1OC
InChIKey: GCFPJKWCGPBCLC-MDZDMXLPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.47, ALogP 2.06, HBA 6, HBD 3, PSA 97.92, QED 0.38
Compound (SMILES): CCOC(=O)N1CCC(N2CCN(c3ccccc3)CC2)CC1.Cl
InChIKey: XJPWJGYJWHXONM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.43, ALogP 2.43, HBA 4, HBD 0, PSA 36.02, QED 0.86
Compound (SMILES): COc1ccc2c(c1)C1(Nc3ccccc3-c3nc4ccccc4n31)C(=O)N2
InChIKey: OKNYPLINMPVUFV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.4, ALogP 3.79, HBA 5, HBD 2, PSA 68.18, QED 0.54
Compound (SMILES): CC(Sc1ccsc1[N+](=O)[O-])C(=O)NCc1ccccc1
InChIKey: IVSPRFNEXPIJPT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.41, ALogP 3.45, HBA 5, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1cccc(N2CCCC2=O)c1
InChIKey: QWQWQAZGRVJQCL-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 411.93, ALogP 3.86, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIKey: VPFCDUVXTZBVDX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.85, ALogP 3.7, HBA 6, HBD 2, PSA 131.3, QED 0.45
Compound (SMILES): c1ccc(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1
InChIKey: QWYBMIQGHJNHDW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.4, ALogP 1.94, HBA 6, HBD 0, PSA 49.56, QED 0.72
Compound (SMILES): Cc1ncc(C[n+]2csc(C)c2C)c(N)n1.Cl.[Cl-]
InChIKey: MEVUMKWVJGLIKH-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.34, ALogP 1.38, HBA 4, HBD 1, PSA 55.68, QED 0.8
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1=NN(c2ccccc2)C(=O)CC1
InChIKey: CCFWMLBIZUVFHI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.4, ALogP 3.42, HBA 5, HBD 1, PSA 74.66, QED 0.79
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1
InChIKey: PLZRWCVUGDANSP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.48, ALogP 3.45, HBA 4, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1cc(O)ccc1O
InChIKey: GRJCSCJLZPJXES-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.72, ALogP 2.58, HBA 4, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): Cc1ccc(NC(S)=NN=C(S)NC2CCCCC2)cc1
InChIKey: WKJAXTXVFWURFQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.5, ALogP 3.82, HBA 2, HBD 4, PSA 48.78, QED 0.3
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: KSZOFFYILSBTGU-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 431.5, ALogP 2.29, HBA 6, HBD 2, PSA 122.3, QED 0.59
Compound (SMILES): Cc1cc(N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)c2ccccc2n1
InChIKey: BDDPXUZRHMQXHU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.45, ALogP 4.33, HBA 6, HBD 0, PSA 75.4, QED 0.38
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(N)cc3)CCCC2)cc1
InChIKey: WFEXDVSOBRERLM-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 324.42, ALogP 3.52, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1
InChIKey: OBQBIFFCSQJXEK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.47, ALogP 4.35, HBA 6, HBD 1, PSA 115.61, QED 0.29
Compound (SMILES): O=Cc1ccc(Oc2ncccn2)cc1
InChIKey: CGSRJSIAGKSMHU-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 200.2, ALogP 2.08, HBA 4, HBD 0, PSA 52.08, QED 0.71
Compound (SMILES): CSc1sc(C(=O)NN)c2c1C1(CCC2)SCCS1
InChIKey: QZWYADYTGKLZQS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.54, ALogP 3.04, HBA 6, HBD 2, PSA 55.12, QED 0.38
Compound (SMILES): CCN(CC)CCN=C(S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: YKMGVPJITRBKNO-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 387.55, ALogP 3.16, HBA 5, HBD 2, PSA 62.52, QED 0.45
Compound (SMILES): CCOC(=O)C(CCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)(NC(C)=O)C(=O)OCC
InChIKey: YWGPBNJWISCCIR-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 516.59, ALogP 1.33, HBA 10, HBD 2, PSA 163.4, QED 0.12
Compound (SMILES): CN(Cc1nc2cc(F)ccc2[nH]1)Cc1nc(CC2CC2)no1
InChIKey: FCOJJJSWFFSZMP-UHFFFAOYSA-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 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 315.35, ALogP 2.67, HBA 5, HBD 1, PSA 70.84, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)CC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)no1
InChIKey: UQJOWWRFGXPRSO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.5, ALogP 3.42, HBA 5, HBD 1, PSA 92.51, QED 0.61
Compound (SMILES): CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.Cl
InChIKey: WTJXVDPDEQKTCV-GBTZMIKPSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 37049 nM (pChEMBL 4.429999828338623)
Descriptors: MW 457.48, ALogP 0.03, HBA 9, HBD 5, PSA 164.63, QED 0.39
Compound (SMILES): C=CC1CN2CCC1CC2c1[nH]c2ccccc2c1CCO
InChIKey: YAUKSCGKZYUZRH-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from histidine-tagged Lymnaea stagnalis AChBP expressed in Sf9 cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.41, ALogP 3.27, HBA 2, HBD 2, PSA 39.26, QED 0.85
Compound (SMILES): CCSc1nnc(-c2cccs2)o1
InChIKey: UUHWQIJNRVYPJA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.3, ALogP 2.91, HBA 5, HBD 0, PSA 38.92, QED 0.73
Compound (SMILES): CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: QGTSYVOLLFJHAH-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 492.67, ALogP 2.01, HBA 8, HBD 0, PSA 91.64, QED 0.55
Compound (SMILES): C=C(C)CN=C(S)Nc1cccc2cnccc12
InChIKey: XDMZXVDNAGXBPE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.36, ALogP 3.51, HBA 2, HBD 2, PSA 37.28, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)c(OC)c1
InChIKey: KLNRXAWZZKEUIQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.32, ALogP 1.54, HBA 5, HBD 2, PSA 88.1, QED 0.83
Compound (SMILES): Clc1cccc(C2NCc3ccccc3-n3cccc32)c1
InChIKey: FEPWBNKZJMBZST-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.79, ALogP 4.32, HBA 2, HBD 1, PSA 16.96, QED 0.71
Compound (SMILES): CCCC(C)C(=O)OCC(=O)Nc1c(Br)cc(C)cc1Br
InChIKey: NXFQUAPFFOYIAH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 421.13, ALogP 4.44, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): Cc1cccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)c1
InChIKey: KPSJDJSJINTOPR-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 418.56, ALogP 2.1, HBA 5, HBD 1, PSA 84.3, QED 0.78
Compound (SMILES): CCN(CC)C(=O)c1ccc(S(=O)(=O)Cc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIKey: OFYNLNFSZGQUGO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.46, ALogP 3.36, HBA 5, HBD 0, PSA 97.59, QED 0.53
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(OC(=S)N2CCOCC2)cc1
InChIKey: KEWCGDMCMSRWDQ-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 376.87, ALogP 3.59, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NC3CCSC3=O)cn2)cc1
InChIKey: BMGCWPXHQCXYHS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.39, ALogP 2.94, HBA 5, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): O=C(O)c1ccc2c(c1)CCC2
InChIKey: FOJQJDBJBNEHTO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 162.19, ALogP 1.87, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=C(NCC(=O)N(c1ccccc1)C(C(=O)NC1CCCC1)c1cccnc1)c1cccs1
InChIKey: SEGUFPBABSHEBQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 462.58, ALogP 3.71, HBA 5, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1Cl
InChIKey: HGVQUWMFSXHGNI-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 410.91, ALogP 2.91, HBA 6, HBD 1, PSA 92.26, QED 0.7
Compound (SMILES): Cc1cccc(NC(NC(=O)c2ccccn2)C(Cl)(Cl)Cl)c1
InChIKey: VMKAWQVYJQICSQ-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 358.66, ALogP 3.93, HBA 3, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): CN(C)C(CNC(=O)c1cc2ccccc2oc1=O)c1ccccc1
InChIKey: MPUWVYOSMLOBGW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.39, ALogP 2.83, HBA 4, HBD 1, PSA 62.55, QED 0.73
Compound (SMILES): CC(Cc1ccccc1)N/C=C1/CC(=O)NC1=O
InChIKey: AWIISZGNLGRGGZ-XFXZXTDPSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 244.29, ALogP 1.14, HBA 3, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC2=NCCCCC2)n(C)c1=O
InChIKey: HCQNZCHSJGDONX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.51, ALogP 0.22, HBA 10, HBD 1, PSA 98.68, QED 0.7
Compound (SMILES): O=C(c1nc2ccc(Cl)cn2c1CNCC[C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCCCCCC1
InChIKey: AMLGHOZZKQRBSX-HSALFYBXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.02, ALogP 5.09, HBA 4, HBD 1, PSA 49.64, QED 0.5
Compound (SMILES): Nc1ccc2oc(-c3ccc4[nH]cnc4c3)nc2c1
InChIKey: ZGDMZBQVYDRREE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.26, ALogP 2.95, HBA 4, HBD 2, PSA 80.73, QED 0.51
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1Cc1cccc(Cl)c1
InChIKey: PMMMSJCFWLKFEL-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  528 nM (pChEMBL 6.2769999504089355)
Descriptors: MW 285.73, ALogP 3.07, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: BFRMURCQDBMRJT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.31, ALogP 2.65, HBA 3, HBD 3, PSA 103.7, QED 0.76
Compound (SMILES): O=C(CSc1nnnn1-c1cccc2c1CCCC2)N1CCCCC1
InChIKey: QKOIGHYKKXQVEH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.48, ALogP 2.65, HBA 6, HBD 0, PSA 63.91, QED 0.79
Compound (SMILES): CCc1cccc2c(C(=O)CSc3nncn3C)c[nH]c12
InChIKey: CRKRTOFODBJDPH-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 300.39, ALogP 2.83, HBA 5, HBD 1, PSA 63.57, QED 0.58
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: PPPHOQFSIXVYRL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 7125 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.86, ALogP 4.98, HBA 5, HBD 1, PSA 78.92, QED 0.69
Compound (SMILES): COc1ccc2nc(NC(=O)c3cccnc3SC)sc2c1
InChIKey: YGELDKNXTQNKGS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.42, ALogP 3.67, HBA 6, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CCCn1c(N)c(C(=O)COC(=O)c2c(C)noc2C)c(=O)n(C)c1=O
InChIKey: AAHZIIKQJCMENQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.36, ALogP 0.18, HBA 10, HBD 1, PSA 139.42, QED 0.57
Compound (SMILES): O=C(c1cc(C2CC2)on1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIKey: KRBQNASIQIUOPN-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 448.49, ALogP 4, HBA 5, HBD 0, PSA 52.82, QED 0.71
Compound (SMILES): Cc1nc(SCC(=O)Nc2nnc(C(C)C)s2)n[nH]1
InChIKey: NVHLHZKCJZEORP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.4, ALogP 1.82, HBA 7, HBD 2, PSA 96.45, QED 0.82
Compound (SMILES): COCCNC(=O)Nc1ccc2nc(C)sc2c1
InChIKey: WFEWSZRWFIQDGP-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 265.34, ALogP 2.37, HBA 4, HBD 2, PSA 63.25, QED 0.83
Compound (SMILES): CSc1nc(NCCCO)c2c3c(sc2n1)CN(C)CC3
InChIKey: VABWNVQJWCRQBV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.48, ALogP 2.2, HBA 7, HBD 2, PSA 61.28, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3-n3nc(C)cc3C)CC2)cc1
InChIKey: VGTKHURTHBFCHG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.58, ALogP 3.25, HBA 7, HBD 0, PSA 84.22, QED 0.46
Compound (SMILES): O=c1n(Cc2ccccc2)nc2n1-c1ccccc1SC2
InChIKey: NHJHIKZMTZVKNM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.37, ALogP 2.69, HBA 5, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)C1CCCCC1
InChIKey: XGVRPQDHOVUGQI-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  23461 nM (pChEMBL 4.630000114440918)
Descriptors: MW 284.4, ALogP 3.65, HBA 2, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): O=C(c1ccccc1)n1c(=S)nc2ccccn21
InChIKey: IPVMSPLJNIIFKI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 255.3, ALogP 2.55, HBA 5, HBD 0, PSA 39.3, QED 0.63
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3Cl)cc2)no1
InChIKey: SSDJSVUCSKOFJE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.92, ALogP 3.7, HBA 6, HBD 3, PSA 113.33, QED 0.49
Compound (SMILES): Cc1csc(NC(=O)C(NS(=O)(=O)c2ccc(Br)s2)c2ccccc2)n1
InChIKey: NLXSMFJARMCGJM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.41, ALogP 3.93, HBA 6, HBD 2, PSA 88.16, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(c2ccccc2)c2ccccc2)cc1
InChIKey: LAUWEQPTUKJGEO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.49, ALogP 3.26, HBA 3, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): COc1ccc(CNCCSc2nnnn2C)c(OC)c1OC.Cl
InChIKey: FMFFRAHVHZTECZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.42, ALogP 1.12, HBA 9, HBD 1, PSA 83.32, QED 0.54
Compound (SMILES): CN(C(=O)Nc1ccc(Cl)cc1Cl)[C@H]1c2cc(Br)ccc2OC[C@H]1CO
InChIKey: CRXUCUSHMRJHLJ-BMLIUANNSA-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 460.16, ALogP 4.96, HBA 3, HBD 2, PSA 61.8, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc([N+](=O)[O-])cc1Cl)CC2
InChIKey: VHCZYBSUTHBEDK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.79, ALogP 3.83, HBA 5, HBD 0, PSA 64.84, QED 0.62
Compound (SMILES): C=CCSc1nc(C)c(Cc2cccc3ccccc23)c(O)n1
InChIKey: JCRNQSURXWDXBX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 322.43, ALogP 4.51, HBA 4, HBD 1, PSA 46.01, QED 0.43
Compound (SMILES): Cc1ccccc1OC1=NS(=O)(=O)c2ccccc21
InChIKey: IQJZWXPNHQFPQX-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 273.31, ALogP 2.52, HBA 3, HBD 0, PSA 55.73, QED 0.8
Compound (SMILES): C=CCc1cc(C=O)cc(OC)c1OCc1ccc(Cl)cc1
InChIKey: CITSPJPHVMRZRI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.78, ALogP 4.47, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): CCOc1ccccc1CNC(=O)c1ccc(NC(=O)C2=CSCCO2)cc1
InChIKey: IWVMBPILJKXTTG-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 398.48, ALogP 3.56, HBA 5, HBD 2, PSA 76.66, QED 0.75
Compound (SMILES): Cc1cccc(-c2noc(CN(C(=O)C34CC5CC(CC(C5)C3)C4)C(C)C)n2)c1
InChIKey: UVNNUJCQEXQJHV-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 393.53, ALogP 5, HBA 4, HBD 0, PSA 59.23, QED 0.72