lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCCCCC1
InChIKey: WYMPSDVWKPBHAG-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 336.39, ALogP 2.84, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): Cc1cnc(C)c(N2CCN(Cc3nc(-c4cccc(F)c4F)oc3C)CC2)n1
InChIKey: VEJMHPWUJLAZHK-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 399.45, ALogP 3.66, HBA 6, HBD 0, PSA 58.29, QED 0.67
Compound (SMILES): CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)N2CCOCC2)c2ccccc21
InChIKey: QTCDKAUWTYOULB-QNGOZBTKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.47, ALogP 3.43, HBA 4, HBD 1, PSA 63.57, QED 0.64
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)N1CCN(c2ccccc2F)CC1
InChIKey: RJRAPMKJFBQBPO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 463.51, ALogP 2.55, HBA 6, HBD 1, PSA 87.54, QED 0.59
Compound (SMILES): C/C(NNC(=O)c1ccccc1O)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: FSYGKVDKCQFIQG-FOWTUZBSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.39, ALogP 1.18, HBA 6, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): Cl.O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: URDXPXQQHVBCAY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 514.07, ALogP 5.5, HBA 4, HBD 0, PSA 43.86, QED 0.23
Compound (SMILES): CC(=O)N1CCN(C(C)=O)C1c1ccccc1
InChIKey: XSJVBDASADQILM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 232.28, ALogP 1.4, HBA 2, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): CCN(CC)C(=O)CSC1=Nc2ccccc2C2=NC(Cc3c[nH]c4ccccc34)C(=O)N12
InChIKey: DJYOLHNWBSQVHU-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 459.58, ALogP 3.97, HBA 5, HBD 1, PSA 81.13, QED 0.61
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)C2CCCO2)CC1
InChIKey: WZJUHUKATXTTRX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.47, ALogP 2.97, HBA 4, HBD 0, PSA 55.84, QED 0.73
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3s2)n1
InChIKey: QWNUQUKCZCZZNW-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 380.5, ALogP 4.41, HBA 8, HBD 2, PSA 89.61, QED 0.5
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NC)ccc12
InChIKey: JUHOUOZQNUDEPK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.42, ALogP 0.76, HBA 6, HBD 2, PSA 122.55, QED 0.51
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(Cc2nc(O)c3cc(Br)cc(Br)c3n2)CC1
InChIKey: ORZAHLGMQYZSHC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 548.28, ALogP 3.43, HBA 7, HBD 1, PSA 86.63, QED 0.54
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)c1
InChIKey: DNGMZXYAGRBBDS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 434.48, ALogP 4.21, HBA 7, HBD 2, PSA 102.44, QED 0.48
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2)C2=C(O)CCCC2=N1
InChIKey: AJEZSRMBOINRKV-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 367.45, ALogP 4.22, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1
InChIKey: PFFINXWASPLKAV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.91, ALogP 4.79, HBA 4, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: BNQMZNWBYCEXQI-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 299.33, ALogP 3.05, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): Cn1ncc(Cl)c(Oc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: QKQNPBMPDZHIBB-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 292.77, ALogP 3.52, HBA 4, HBD 0, PSA 44.12, QED 0.85
Compound (SMILES): CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O
InChIKey: VVONWOKEBXBMKU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 28350 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.44, ALogP 1.34, HBA 6, HBD 3, PSA 147.9, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)N1OCc1ccc(Cl)cc1
InChIKey: DWVJTIVMISRPNK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.7, ALogP 3.07, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: HQPQJXCJJPBFFY-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 476.51, ALogP 5.09, HBA 8, HBD 1, PSA 106.83, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1
InChIKey: AHRMQJSGMIPRHA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.4, ALogP 1.87, HBA 5, HBD 2, PSA 93.73, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccccc2)Cc2ccco2)cc1
InChIKey: LRPQPKSVTPSNQV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.54, ALogP 1.91, HBA 6, HBD 2, PSA 117.95, QED 0.44
Compound (SMILES): CN(C)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1
InChIKey: WHBPYXFSIYJREP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 339.42, ALogP 2.51, HBA 6, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccs1)N1CCOCC1
InChIKey: GAPCJAXXLNJDHC-HJWRWDBZSA-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 365.46, ALogP 3.47, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2cn(C)nc2C)cc1
InChIKey: ROWMZDGRHBWKJH-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 285.38, ALogP 2.57, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CCC3)cc1
InChIKey: XXNQHKWOIVIKCS-ZHZULCJRSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 535.56, ALogP 4.73, HBA 7, HBD 2, PSA 129.84, QED 0.34
Compound (SMILES): COc1ccc(N2CS(=O)(=O)/C(=C/N(C)C)C2=O)cc1
InChIKey: APZJFAQLAAQTSW-XYOKQWHBSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.35, ALogP 0.82, HBA 5, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: NJVBVUUOAKXJQU-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 439.52, ALogP 2.4, HBA 9, HBD 2, PSA 108.01, QED 0.47
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccccc2Br)c1
InChIKey: IMYMMJAHPHFFNY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.33, ALogP 3.89, HBA 6, HBD 1, PSA 81.7, QED 0.64
Compound (SMILES): CCc1ccc(OCC(=O)NNC(=O)CSc2ncnc3sc(C)c(C)c23)cc1
InChIKey: UHXPPBAEFGCSFQ-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 430.56, ALogP 3.19, HBA 7, HBD 2, PSA 93.21, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(C(=O)NCc2cc(F)cc3c2OCOC3)n(Cc2ccccc2)n1
InChIKey: WQUWJGSZRHXIBN-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 423.49, ALogP 4.16, HBA 5, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): O=C(COc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: AAYXDYDDZQAOSA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.33, ALogP 2.36, HBA 4, HBD 0, PSA 66.92, QED 0.72
Compound (SMILES): COC(=O)c1cc(Cl)c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1OC
InChIKey: ROPXNRJFIRYIKM-GQCTYLIASA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.67, ALogP 5.09, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2ccc(Br)cc2)n1
InChIKey: NSZNHGNFZZVKIO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 415.33, ALogP 3.74, HBA 6, HBD 1, PSA 68.29, QED 0.55
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: BADAVSKWALQEAY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.55, ALogP 1.27, HBA 7, HBD 2, PSA 138.95, QED 0.45
Compound (SMILES): CN1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: UVLWLYGPCRPEJB-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 327.39, ALogP 2.92, HBA 3, HBD 0, PSA 9.72, QED 0.83
Compound (SMILES): Cc1c(NC(=O)C(Sc2ccccc2)c2ccccc2)cccc1[N+](=O)[O-]
InChIKey: QNVAEBCXLFQHHV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.45, ALogP 5.38, HBA 4, HBD 1, PSA 72.24, QED 0.36
Compound (SMILES): COc1cc(-c2nnc(SCc3cc(=O)oc4cc(C)ccc34)o2)cc(OC)c1OC
InChIKey: OCGOBAUKOPRWKP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.48, ALogP 4.47, HBA 9, HBD 0, PSA 96.82, QED 0.3
Compound (SMILES): COCC1CCN(C(=O)c2oc3c(F)cccc3c2C)C1
InChIKey: XMNSILQDKQINMJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.32, ALogP 2.99, HBA 3, HBD 0, PSA 42.68, QED 0.87
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)Nc3ncc(C)s3)o2)cc1
InChIKey: XKCNREGXLZBYQU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.52, ALogP 3.75, HBA 8, HBD 1, PSA 90.14, QED 0.54
Compound (SMILES): COC(=O)Cn1cc(C(=O)OC)c2ccccc21
InChIKey: DRVGVABTKWIQMX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 247.25, ALogP 1.6, HBA 5, HBD 0, PSA 57.53, QED 0.77
Compound (SMILES): CCC(C)NC(=O)C1CCCN(C(=O)NC2CCCCC2)C1
InChIKey: NAEJCHLIEYTODR-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 309.45, ALogP 2.66, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cccc(Cl)c2)c(=O)oc1/C=C/Nc1cc(C)cc(C)c1
InChIKey: ZARKBFWTOBTNDW-BQYQJAHWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 452.89, ALogP 5.03, HBA 6, HBD 2, PSA 97.64, QED 0.51
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC(c3ccccc3)N(C)C)cc2)cc1
InChIKey: XERLWYQQSBUDCL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.6, ALogP 3.4, HBA 5, HBD 2, PSA 95.58, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(NC(C)=O)cc1
InChIKey: SPLVWFRJVIPGGS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 355.8, ALogP 3.07, HBA 5, HBD 1, PSA 81.7, QED 0.83
Compound (SMILES): CC(C)Cn1c(C(C)C)nc([N+](=O)[O-])c1Sc1ccc(Cl)cn1
InChIKey: KZBVMDCTWBBHAK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.86, ALogP 4.77, HBA 6, HBD 0, PSA 73.85, QED 0.55
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(-c3ccco3)o2)s1
InChIKey: PRCHMMZRRYFBNC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.36, ALogP 2.22, HBA 9, HBD 1, PSA 106.94, QED 0.71
Compound (SMILES): COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)NCc3cccs3)=C2)c1
InChIKey: JBGJIDVMIFFKSU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 421.5, ALogP 1.94, HBA 6, HBD 1, PSA 97.3, QED 0.77
Compound (SMILES): CCOC(=O)/C(C#N)=C1/C=CN(Cc2ccccc2)C=N1
InChIKey: DDIKBLAOHNDEDQ-PFONDFGASA-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 281.31, ALogP 2.38, HBA 5, HBD 0, PSA 65.69, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)C(C)C)ncc1NC(=O)c1ccccn1
InChIKey: PQLRCHMTYUUYBL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 298.35, ALogP 2.63, HBA 4, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc21
InChIKey: PWGHJFJORHZADV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 497.62, ALogP 2.7, HBA 6, HBD 0, PSA 95.07, QED 0.55
Compound (SMILES): COc1ccc(C2=CC(c3ccco3)n3ncnc3N2)cc1
InChIKey: BZXPTZQKAPOKFX-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 294.31, ALogP 2.94, HBA 6, HBD 1, PSA 65.11, QED 0.8
Compound (SMILES): CN1C(=S)SC(C)(C)C1N(O)C(=O)Nc1ccc(Cl)cc1
InChIKey: OEHFYGIORRHUJD-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 345.88, ALogP 3.63, HBA 4, HBD 2, PSA 55.81, QED 0.49
Compound (SMILES): COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIKey: ZJJFUJQRGJQWQW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 392.43, ALogP 1.87, HBA 6, HBD 1, PSA 94.17, QED 0.81
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIKey: VOKVOTCZKQEKFK-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 361.79, ALogP 4.24, HBA 4, HBD 2, PSA 101.34, QED 0.59
Compound (SMILES): COc1ccc(-n2c(Cc3cc(O)nc(O)n3)nnc2SCC(=O)N2CCCC2)cc1
InChIKey: BLIXWZFFENEIAN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.5, ALogP 1.78, HBA 10, HBD 2, PSA 126.49, QED 0.53
Compound (SMILES): Cn1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)n1
InChIKey: QOXBAHYRWRPWLY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 272.33, ALogP 2.09, HBA 5, HBD 1, PSA 70.71, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc(F)cc2)c2ccccc2)cc1
InChIKey: SCMDOGKDSSRISP-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 333.41, ALogP 5.56, HBA 2, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: MBCCPAPIRVHTAV-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 11090 nM (pChEMBL 4.960000038146973)
Descriptors: MW 477.5, ALogP 1.88, HBA 11, HBD 2, PSA 159.2, QED 0.48
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N(CCO)Cc1ccccc1)n2CCCc1ccccc1
InChIKey: ZIIICUJWRNKEQR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.51, ALogP 2.06, HBA 7, HBD 2, PSA 96.15, QED 0.42
Compound (SMILES): Cc1sc2ncnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)c2c1C
InChIKey: KQMHPOMHGGZFIO-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 385.54, ALogP 2.05, HBA 7, HBD 0, PSA 80.23, QED 0.59
Compound (SMILES): CN(C)C(=O)CSc1cccc2cccnc12
InChIKey: HHEWMYPQRDVRNJ-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 246.34, ALogP 2.42, HBA 3, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): COCCNc1cc(-c2ccccc2)nc2cc(-c3ccc(F)cc3)nn12
InChIKey: DLKJWECDRSYIQK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.41, ALogP 4.26, HBA 5, HBD 1, PSA 51.45, QED 0.52
Compound (SMILES): CCn1nc(C)c(Br)c1-c1nc(CS(=O)(=O)c2ccsc2)no1
InChIKey: NMOYEQAAADDENJ-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 417.31, ALogP 3.06, HBA 8, HBD 0, PSA 90.88, QED 0.63
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnc(C3CC3)n2C)n1
InChIKey: FDKYTQRXSHSYPS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.48, ALogP 1.99, HBA 9, HBD 1, PSA 99, QED 0.55
Compound (SMILES): CCC1(CC)Cc2ccccc2-c2nc(CCl)nc(O)c21
InChIKey: VSMCUCDNRWPNNB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.81, ALogP 4.2, HBA 3, HBD 1, PSA 46.01, QED 0.86
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCC(C)CC2)c1C
InChIKey: ZGVVIDFNOLEKRA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 409.56, ALogP 5.43, HBA 5, HBD 1, PSA 58.37, QED 0.61
Compound (SMILES): Cn1c(SCc2ccccc2Cl)nc2ccccc21
InChIKey: NVYGKARQHVSBCW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 288.8, ALogP 4.52, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): Cc1[nH]c(O)nc1CN1CCCCC1
InChIKey: YAHPANWWMGNVFI-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 195.27, ALogP 1.41, HBA 3, HBD 2, PSA 52.15, QED 0.75
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: NPIYXTHDYBKUPB-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 391.64, ALogP 4.48, HBA 5, HBD 1, PSA 90.06, QED 0.58
Compound (SMILES): Cc1cc[n+](CC(=O)c2cc3ccccc3oc2=O)cc1.[Br-]
InChIKey: JRJPQFLDSOKTHD-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.3, ALogP 2.27, HBA 3, HBD 0, PSA 51.16, QED 0.42
Compound (SMILES): CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIKey: JFYQRVBFTIWYAP-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 509.42, ALogP 3.86, HBA 7, HBD 1, PSA 88.84, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Oc2ccccc2)cc1
InChIKey: MDVWINCYNQZXQI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.42, ALogP 2.75, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): O=C(CSCc1cc(=O)n2ccsc2n1)Nc1ccccc1
InChIKey: HMGNJJARNOMYIM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.42, ALogP 2.63, HBA 6, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): Oc1ccc2ccccc2c1N=Nc1nccs1
InChIKey: IOMXCGDXEUDZAK-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 255.3, ALogP 4.42, HBA 5, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIKey: UKXAPHVPTGSURU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 507.59, ALogP 4.05, HBA 5, HBD 3, PSA 135.43, QED 0.35
Compound (SMILES): CSc1nc(O)c2c3c(sc2n1)-c1ccccc1CC3
InChIKey: FSSIZEFJQOKNRK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.41, ALogP 3.88, HBA 5, HBD 1, PSA 46.01, QED 0.55
Compound (SMILES): COc1ccc(CCN2CC(=O)C(c3nc(O)c4ccccc4n3)=C2N)cc1OC
InChIKey: SZHGLMJEJIFCDX-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 406.44, ALogP 2.11, HBA 8, HBD 2, PSA 110.8, QED 0.64
Compound (SMILES): CCOc1cc(/C=C2\SC(Nc3ccc(CC)cc3)=NC2=O)ccc1OCC(=O)O
InChIKey: WVVAVLXFJYMBNQ-UNOMPAQXSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.49, ALogP 4.19, HBA 6, HBD 2, PSA 97.22, QED 0.61
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(C)o2)sc(C)c1C
InChIKey: SAMFEKNHPPWCBD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.44, ALogP 2.96, HBA 8, HBD 1, PSA 94.32, QED 0.63
Compound (SMILES): Nc1cc(O)nc(SCC(=O)Nc2ccccc2-c2ccccc2)n1
InChIKey: XJFAABYZNLUXAZ-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 352.42, ALogP 3.16, HBA 6, HBD 3, PSA 101.13, QED 0.48
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccncc2)cc1
InChIKey: CONAQJDRZKBNQK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.45, ALogP 4.72, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)O)ccc23)cc1
InChIKey: GRCOJEJDUKRHCS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.33, ALogP 3.32, HBA 5, HBD 1, PSA 85.97, QED 0.72
Compound (SMILES): Cc1cccc(NC(c2ccc(O)cc2)c2ccc3ccc(C)nc3c2O)n1
InChIKey: GHAJWLCLZNLXNM-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 371.44, ALogP 4.86, HBA 5, HBD 3, PSA 78.27, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCCC2=CCCCC2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: CTMZDJCUFCZFIU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.54, ALogP 3.38, HBA 5, HBD 1, PSA 88.85, QED 0.71
Compound (SMILES): Cl.NCCCP(=O)(O)CCc1ccccc1
InChIKey: HFIKPNBAMVLQIT-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 227.24, ALogP 1.85, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1
InChIKey: GYRQGRCMLVJASH-IBGZPJMESA-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.52, ALogP 3.65, HBA 5, HBD 3, PSA 113.18, QED 0.48
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)/C=C/c2cnn(C)c2)C1
InChIKey: QYEOZRQGDCLCGJ-VMPITWQZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.87, ALogP 3.52, HBA 4, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): CC(C)(CO)CNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: UZPFRIOCBLFWPF-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 374.48, ALogP 2.21, HBA 4, HBD 2, PSA 78.87, QED 0.77