lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1F)c1ccccc1-c1ccccc1
InChIKey: MOQHSXPKUIMOLO-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 291.33, ALogP 4.75, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): CCC(=O)Oc1ccc(C2N(C(=O)CC)CCN2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: VVDLESXLMJUGHL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 460.55, ALogP 3.26, HBA 6, HBD 0, PSA 93.22, QED 0.47
Compound (SMILES): CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(N2CCOCC2)n1
InChIKey: OAYICUPCGJJDNA-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 330.35, ALogP 1.57, HBA 8, HBD 1, PSA 110.65, QED 0.66
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cc(-c4ccco4)nc4ccccc34)sc2c1
InChIKey: HFANVMOYTWFOHU-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 385.45, ALogP 5.67, HBA 5, HBD 1, PSA 68.02, QED 0.43
Compound (SMILES): Cc1ccccc1-c1nc(C[S+]([O-])CC(=O)NCc2ccccc2)c(C)o1
InChIKey: BCLKRTYNEDFGBE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.49, ALogP 3.52, HBA 4, HBD 1, PSA 78.19, QED 0.63
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc(C)cc1OC(=O)CCC(=O)OC
InChIKey: LRTYZRAQDQIJHN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.36, ALogP 1.75, HBA 7, HBD 1, PSA 108, QED 0.56
Compound (SMILES): COc1cccc2c1cc1c(=O)n(CC(=O)NCc3ccccn3)nc(C)n12
InChIKey: SUSCAFMSVYTQKI-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 377.4, ALogP 1.68, HBA 7, HBD 1, PSA 90.52, QED 0.57
Compound (SMILES): COc1ccccc1C1c2[nH]c3ccccc3c2CCN1Cc1ccc(NC(C)=O)s1
InChIKey: HKAMHGCIIKWODY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.56, ALogP 5.34, HBA 4, HBD 2, PSA 57.36, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)c1c2c(nc3ccccc13)CCC2
InChIKey: RSHMXSNRCURDKZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.38, ALogP 4.28, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2c(F)cccc2[N+](=O)[O-])n1
InChIKey: ULPDKIDHNWLQJE-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 317.35, ALogP 3.91, HBA 5, HBD 0, PSA 79.82, QED 0.49
Compound (SMILES): Cc1cc(/C(O)=C(/C([S-])=Nc2ccc(F)cc2)[n+]2ccccc2)c(C)n1Cc1ccccc1Cl
InChIKey: PLLXDRGERZSZFO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.02, ALogP 6.39, HBA 4, HBD 1, PSA 41.4, QED 0.11
Compound (SMILES): COc1cc(C(=O)NCC2CCCCC2)cc(OC)c1OC
InChIKey: SASDFNCCKVWEIJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 307.39, ALogP 3.02, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)OCc1cc(=O)oc2ccc3ccccc3c12
InChIKey: JUIMWHRIWCASKD-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 459.54, ALogP 4.71, HBA 5, HBD 1, PSA 85.61, QED 0.33
Compound (SMILES): CC(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1.[Cl-]
InChIKey: YHURTODZFGFJAZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 255.3, ALogP 1.82, HBA 2, HBD 1, PSA 50.05, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1C[C@@]2(O)[C@H](O)[C@H](O)[C@H](O)C[C@H]2N1Cc1cc(F)ccc1F
InChIKey: XHVJHPULTGOIQH-CXECBNLGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.35, ALogP -0.7, HBA 7, HBD 4, PSA 110.46, QED 0.52
Compound (SMILES): CSc1ccccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: OGKXCGCLNDZNSR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.44, ALogP 1.99, HBA 4, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): CCc1cc2c(N3CCN(C)CC3)ncnc2s1.Cl
InChIKey: RSIRGWUWEMEVMX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 262.38, ALogP 2.01, HBA 5, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): CC(=O)CSc1nnc(-c2cnccn2)n1-c1ccccc1
InChIKey: BDGWAUXKWFMUSO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 311.37, ALogP 2.41, HBA 7, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): Cc1ccc(COn2c(-c3ccc(Cl)cc3)nc3ccc([N+](=O)[O-])cc32)cc1
InChIKey: BCBYVCHAFOHBKM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.83, ALogP 5.2, HBA 5, HBD 0, PSA 70.19, QED 0.34
Compound (SMILES): C/C=C\C=C\C(=O)N1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@H]1C(N)=O
InChIKey: YLVALBNZKPAYAK-RTDCMVPESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 562.67, ALogP 4.93, HBA 5, HBD 2, PSA 114.09, QED 0.28
Compound (SMILES): CCCCCCNC(=O)CCCCCNS(=O)(=O)c1ccc(Br)cc1
InChIKey: WXPXZNDIRXAFPR-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 433.41, ALogP 3.98, HBA 3, HBD 2, PSA 75.27, QED 0.46
Compound (SMILES): CCOC(=O)C1CCCN(Cc2c(C(=O)N3CCOCC3)nc3ccccn23)C1
InChIKey: VOPIXASQOHLQQG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.48, ALogP 1.58, HBA 7, HBD 0, PSA 76.38, QED 0.71
Compound (SMILES): COc1ccc2nc(NC(=O)CN3CCN(C)CC3)sc2c1.Cl
InChIKey: FDFVCOAQYYRHBJ-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 320.42, ALogP 1.49, HBA 6, HBD 1, PSA 57.7, QED 0.92
Compound (SMILES): CC(NC(=O)c1ccco1)c1nc(-c2ccccc2Cl)no1
InChIKey: AEGGYEATOHVHGO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.73, ALogP 3.47, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): Cl.NC(=NO)C1COc2ccccc2O1
InChIKey: LMEYHNSGUQNWIY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 194.19, ALogP 0.57, HBA 4, HBD 2, PSA 77.07, QED 0.3
Compound (SMILES): O=C1Nc2ccccc2N(O)N1c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: YKTASJRPIJIASI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.42, ALogP 3.05, HBA 6, HBD 3, PSA 114.87, QED 0.62
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=O)N(CC3CCCO3)C2=O)s1
InChIKey: PYZRUFWYEWOGBS-KPKJPENVSA-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 320.37, ALogP 1.7, HBA 5, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/NCCN1CCNCC1
InChIKey: CKONRNDVUYRWPZ-JQIJEIRASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.44, ALogP -0.31, HBA 6, HBD 3, PSA 93.78, QED 0.35
Compound (SMILES): Cc1ccc(N=C(S)NCc2cccs2)c(C)c1
InChIKey: XUZWOZKFEMGGGC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.43, ALogP 4.07, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1cccc(C)c1N1C(=O)C(Cl)=C(N2CCCC2)C1=O
InChIKey: ONLHRXKHDJYNCP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.78, ALogP 2.72, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: FZRPCGBVBMYTTI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.44, ALogP 2.73, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIKey: KYYWGBVIPMRADD-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 481.55, ALogP 2.99, HBA 7, HBD 1, PSA 108.26, QED 0.5
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COc1ccc(NC(=O)c2ccco2)cc1
InChIKey: HCPORXUQDDSACY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.43, ALogP 3.92, HBA 6, HBD 2, PSA 110.63, QED 0.43
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1ccccc1F
InChIKey: UTGZYFNLMRPMFZ-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 240.3, ALogP 2.29, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CC1CCC2C(=O)N(c3ccc(NC4CCCCC4)c([N+](=O)[O-])c3)C(=O)C2C1
InChIKey: LATQFWPCIRVICJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.46, ALogP 4.27, HBA 5, HBD 1, PSA 92.55, QED 0.47
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC(C)CC3)c3ccccc3c2=O)cc1
InChIKey: LGXYJWJRMYNWJV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.5, ALogP 2.38, HBA 6, HBD 1, PSA 93.53, QED 0.67
Compound (SMILES): CC1(C)Oc2ccc(NC(=O)C3COc4ccccc4O3)cc2O1
InChIKey: HXKQOSLWTVPBPN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.34, ALogP 2.97, HBA 5, HBD 1, PSA 66.02, QED 0.92
Compound (SMILES): CCCCc1c(O)n(-c2ccccc2C)c(SCC(=O)NC(C)(C)C)nc1=O
InChIKey: GBUPEGOLURKSET-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.55, ALogP 3.6, HBA 6, HBD 2, PSA 84.22, QED 0.55
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(CN2CCN(c3ccccc3)CC2)c1C
InChIKey: LAIRGCIHFMWSSL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.53, ALogP 4.53, HBA 5, HBD 1, PSA 48.72, QED 0.69
Compound (SMILES): Cc1cc(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(N)=O)no1
InChIKey: TVJUIAMGLVZUSN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 3.51, HBA 5, HBD 2, PSA 98.22, QED 0.74
Compound (SMILES): COc1ccc([S+]([O-])NC2CCCCC2)c(OC)c1C
InChIKey: CWXZLNVIUTZQAX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.42, ALogP 2.96, HBA 4, HBD 1, PSA 53.55, QED 0.85
Compound (SMILES): COc1ccc(OC)c(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)c1
InChIKey: ULTMLNDTGMJNKH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.45, ALogP 4.2, HBA 6, HBD 1, PSA 69.26, QED 0.65
Compound (SMILES): C/[N+]([O-])=C\CC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LULQNUWRFIBRLJ-SFQUDFHCSA-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 253.3, ALogP 3.14, HBA 2, HBD 0, PSA 43.14, QED 0.28
Compound (SMILES): OC(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: PCJGPMGDUSSPRY-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 451.41, ALogP 4.89, HBA 3, HBD 1, PSA 26.71, QED 0.58
Compound (SMILES): Cc1ccccc1CSCc1nc2ccccc2[nH]1
InChIKey: KIUBOTVFTXCRLM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 268.38, ALogP 4.3, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): Nc1cc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FGOXQMPYHNKRJI-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 368.25, ALogP 3.68, HBA 5, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): Cn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc21
InChIKey: ZDLOZPHNCCMMRC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.4, ALogP 1.5, HBA 7, HBD 1, PSA 97.29, QED 0.54
Compound (SMILES): Nc1nnc(CSCc2ccc(Cl)cc2)s1
InChIKey: VSAFAOOUMDSKCS-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 271.8, ALogP 3.21, HBA 5, HBD 1, PSA 51.8, QED 0.93
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccco1
InChIKey: ILXJLBDYUHHFTO-QGOAFFKASA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 438.87, ALogP 3.52, HBA 4, HBD 3, PSA 108.64, QED 0.47
Compound (SMILES): Nc1nnc(CSc2ccc(Cl)cc2)s1
InChIKey: PDYXBWJMJLMTKB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.77, ALogP 3.07, HBA 5, HBD 1, PSA 51.8, QED 0.86
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: NWNDXPCMJGCZKK-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.38, ALogP 2.51, HBA 3, HBD 0, PSA 61.17, QED 0.85
Compound (SMILES): O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: GUQHIHIIQNNSDV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.4, ALogP 1.44, HBA 7, HBD 1, PSA 102.76, QED 0.74
Compound (SMILES): Cc1cc(C)c(NC(=O)c2cc3c(nc4sccn43)s2)c(C)c1
InChIKey: XVHCHXSYMTYDFM-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 341.46, ALogP 4.79, HBA 5, HBD 1, PSA 46.4, QED 0.57
Compound (SMILES): CCn1c(=O)c(C(=O)NNC(=O)Cc2ccccc2)c(O)c2ccccc21
InChIKey: RTHSCWTXGLEJAP-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 365.39, ALogP 1.73, HBA 5, HBD 3, PSA 100.43, QED 0.61
Compound (SMILES): Nc1nc(C(F)(F)F)cc(=O)n1N
InChIKey: RXJGGWLLRAKHDL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 194.12, ALogP -0.44, HBA 5, HBD 2, PSA 86.93, QED 0.55
Compound (SMILES): CC(OC(=O)Cc1nnc(O)c2ccccc12)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: URTYDVLRHSYPOH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.36, ALogP 2.36, HBA 8, HBD 2, PSA 144.55, QED 0.37
Compound (SMILES): Nn1cnc2scc(-c3ccco3)c2c1=O
InChIKey: WYCWMBNIYAEFFF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.25, ALogP 1.43, HBA 6, HBD 1, PSA 74.05, QED 0.65
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1
InChIKey: IXTIONINVUBJLO-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 304.35, ALogP 3.99, HBA 4, HBD 0, PSA 52.08, QED 0.68
Compound (SMILES): O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc2ccccc2c1
InChIKey: XPDAAVGIHLOZQS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 406.39, ALogP 5.5, HBA 4, HBD 1, PSA 72.24, QED 0.35
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OCCC)c(OCC)c1)n2C
InChIKey: FXMZUPGMZXZSSE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.48, ALogP 3.08, HBA 7, HBD 1, PSA 91.14, QED 0.6
Compound (SMILES): Oc1n[nH]c(CSCc2ccccc2Cl)n1
InChIKey: MEFZAXYMRZUVIO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 255.73, ALogP 2.6, HBA 4, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1ccccc1OCC(=O)Nc1ccc(Cl)cc1
InChIKey: MRADSGVWSVHQTG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 429.3, ALogP 5.57, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): COc1ccc(CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AANJTRKLHIXTQA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.36, ALogP 1.95, HBA 4, HBD 2, PSA 81.42, QED 0.88
Compound (SMILES): O=C(NCC(Cl)c1ccc2ccccc2c1)c1c(F)cccc1F
InChIKey: DFDAPFNXJKHUJH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.78, ALogP 4.83, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Cc1nc(N)sc1N=Nc1ccc(F)cc1
InChIKey: PLBNVKTUTHWYFA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 236.28, ALogP 3.59, HBA 5, HBD 1, PSA 63.63, QED 0.81
Compound (SMILES): Br.CCCCN1C2=NCCCN2c2cc(C)c(C)cc21
InChIKey: JMJQLGKMRHMWFL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.38, ALogP 3.49, HBA 3, HBD 0, PSA 18.84, QED 0.83
Compound (SMILES): CCc1oc2ccccc2c1C(=O)CCN1CCCCC1.Cl
InChIKey: RMWHLDJPEVHXRW-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 285.39, ALogP 4.05, HBA 3, HBD 0, PSA 33.45, QED 0.78
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)oc1C
InChIKey: ZGYSABSRHJSJSI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 215.25, ALogP 3.15, HBA 2, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(C(=O)NC4CC4)cc3N(C)C2=O)cc1OC
InChIKey: JKMGYMUTSIOGAO-JAIQZWGSSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 410.5, ALogP 3.71, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): O=C(c1ccccc1)c1cc(F)c(N2CCOCC2)cc1Cl
InChIKey: JWVGZWYRHFEXPI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.76, ALogP 3.55, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(F)cc1F
InChIKey: MPNOQAFFICIKPB-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 330.29, ALogP 2.59, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1CCN(CC(O)COc2ccccc2F)CC1.O=C(O)C(=O)O
InChIKey: OFXLEJYCZVTKSS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 419.48, ALogP 1.44, HBA 6, HBD 1, PSA 93.87, QED 0.73
Compound (SMILES): CCOc1cc(-n2cnnn2)c(OCC)cc1NC(=O)c1cnccn1
InChIKey: KELIMBSNWJDVEH-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 355.36, ALogP 1.5, HBA 9, HBD 1, PSA 116.94, QED 0.68
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2c3c(sc21)CCCCC3)c1ccccc1
InChIKey: CMTAUNRFFDJZMI-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 434.52, ALogP 4.02, HBA 7, HBD 0, PSA 74.21, QED 0.35
Compound (SMILES): O=C(CCN1CCCCC1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIKey: RCSIUZXVUIUIIJ-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 472.38, ALogP 3.61, HBA 4, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): O=C(NN=C1CCCC1)NC1CCCCC1
InChIKey: XVIGWPXHIXJMPA-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 223.32, ALogP 2.55, HBA 2, HBD 2, PSA 53.49, QED 0.69
Compound (SMILES): CCOC(=O)C1C(C)N=C2SCC(=O)N2C1c1cccc(Br)c1
InChIKey: KOQBSUWXFIYNDJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.29, ALogP 3, HBA 5, HBD 0, PSA 58.97, QED 0.74
Compound (SMILES): Cc1nn(-c2ccccc2)c(=S)n1-c1ccccc1
InChIKey: YFJOVPCPKPSCCE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 267.36, ALogP 3.7, HBA 4, HBD 0, PSA 22.75, QED 0.66
Compound (SMILES): Cc1nc2sc(C(c3cccs3)N3CCN(c4cccc(Cl)c4)CC3)c(O)n2n1
InChIKey: VNAVKZPCFIEARQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446, ALogP 4.43, HBA 8, HBD 1, PSA 56.9, QED 0.5
Compound (SMILES): NC(=O)c1c(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)sc2c1CCC2
InChIKey: VEPWHQDRLWUPCW-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 412.43, ALogP 1.38, HBA 7, HBD 3, PSA 144.38, QED 0.58
Compound (SMILES): Cc1cc(C)c(-n2c(O)nnc2SCCS(=O)(=O)c2ccc(F)cc2)c(C)c1
InChIKey: NPYHVJCIEVGJBD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.52, ALogP 3.6, HBA 7, HBD 1, PSA 85.08, QED 0.48
Compound (SMILES): O=C1CC(N2CC=C(c3ccccc3)CC2)C(=O)N1c1ccc(F)cc1
InChIKey: VWTOSXUXBGBNHP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.39, ALogP 3.25, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CSC1=N/C(=C/c2cccnc2)C(=O)N1Cc1ccc(Cl)cc1
InChIKey: AMZUCKSNNVOOGV-OQLLNIDSSA-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 343.84, ALogP 3.84, HBA 4, HBD 0, PSA 45.56, QED 0.8
Compound (SMILES): O=C(CCNc1ccc(F)cc1)c1cc2ccccc2o1
InChIKey: VYAUSVPDONRWSP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 283.3, ALogP 4.26, HBA 3, HBD 1, PSA 42.24, QED 0.71
Compound (SMILES): c1ccc(C2=Nc3ccccc3SC2c2nc3ccccc3[nH]2)cc1
InChIKey: JIHQIRFYNAQVNT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.44, ALogP 5.53, HBA 3, HBD 1, PSA 41.04, QED 0.52
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2cc([N+](=O)[O-])ccc21
InChIKey: ANLMQKNKWWBVQB-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 476.54, ALogP 2.34, HBA 9, HBD 1, PSA 133.43, QED 0.31
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(=O)OCc3ccccc3)n2C)n(C)c1=O
InChIKey: VKMUWHZQRXMQAZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.42, ALogP 0.81, HBA 9, HBD 0, PSA 88.12, QED 0.49
Compound (SMILES): O=C(NC1CCCC1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIKey: VBSHFCSMXKLJAB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 416.53, ALogP 2.77, HBA 6, HBD 2, PSA 101.05, QED 0.64
Compound (SMILES): Cc1ccc(-c2nn3nnnc3c3ccccc23)cc1
InChIKey: YCFKOMYNEAIDNN-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 261.29, ALogP 2.65, HBA 5, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1
InChIKey: YHQACKQQRDKCTH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.44, ALogP 3.41, HBA 7, HBD 1, PSA 118.54, QED 0.5
Compound (SMILES): CCCc1nnc(SCc2ccc(OC)cc2)n1N
InChIKey: XOLNQCYRRHXLJF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.38, ALogP 2.25, HBA 6, HBD 1, PSA 65.96, QED 0.65
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1nc[nH]n1
InChIKey: WDSLCEDNJCJNNN-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 355.36, ALogP 4.02, HBA 5, HBD 2, PSA 96.7, QED 0.51
Compound (SMILES): O=C(Nc1cc(NC(=O)c2ccccc2F)ccc1Cl)c1ccccc1
InChIKey: CJQKRAJQVQPWMC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.8, ALogP 4.98, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=C(c1cnn(-c2cccc(F)c2)c1)c1ccccc1O
InChIKey: WJYAYMAVHBTWGK-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 282.27, ALogP 2.95, HBA 4, HBD 1, PSA 55.12, QED 0.75