lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1CCCN(c2c(N3CCN(C4CCCCC4)CC3)c(=O)c2=O)C1
InChIKey: QCRUEJFTFHYDAD-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 403.52, ALogP 1.52, HBA 7, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): N#Cc1ccc(Oc2ccc(-c3cnc4ccccc4n3)cc2)cc1C#N
InChIKey: IAIXMAGERSFZMA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.37, ALogP 4.83, HBA 5, HBD 0, PSA 82.59, QED 0.53
Compound (SMILES): Cl.Nc1ccc2[nH]c(CN3CCOCC3)nc2c1
InChIKey: MJMHFZKZNHDPOA-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 232.29, ALogP 0.98, HBA 4, HBD 2, PSA 67.17, QED 0.76
Compound (SMILES): C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(Cl)c1C
InChIKey: FXVNLVLTVBISMH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 476.03, ALogP 4.19, HBA 7, HBD 2, PSA 88.91, QED 0.34
Compound (SMILES): CCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)NCCC1=CCCCC1
InChIKey: CDSPMGWJERTPKW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.51, ALogP 2.76, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): Cc1nc(SCC(=O)NCc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: CFXNXQAIWGIXLZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.44, ALogP 0.88, HBA 8, HBD 1, PSA 98.88, QED 0.5
Compound (SMILES): Cc1ccc(-n2ccn(CC(=O)NCCc3ccccc3)c(=O)c2=O)cc1C
InChIKey: OQCDPHYVADGTDG-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 377.44, ALogP 1.97, HBA 5, HBD 1, PSA 73.1, QED 0.67
Compound (SMILES): CCN(CCO)c1cc(Cl)nc(SC)n1
InChIKey: GJDIIHYQCOKNHP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 247.75, ALogP 1.67, HBA 5, HBD 1, PSA 49.25, QED 0.49
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCC(C)CC4)CC3)cc2CC1C
InChIKey: RTEQPGNCCAJBDV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 461.63, ALogP 3.08, HBA 4, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1
InChIKey: PQXNPZRAQXQVDY-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 421.45, ALogP 3.54, HBA 7, HBD 1, PSA 97.8, QED 0.53
Compound (SMILES): CC(Sc1ccc2ccccc2n1)C(=O)O
InChIKey: JLYPYACZXPBHLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 4873 nM (pChEMBL 5.309999942779541)
Descriptors: MW 233.29, ALogP 2.8, HBA 3, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): Cc1cc(C)n(CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c(=O)n1
InChIKey: FKILJXQZRAERKD-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 505.21, ALogP 4.55, HBA 5, HBD 1, PSA 60.05, QED 0.44
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Nc2ccc(F)cc2)nc1C
InChIKey: VQFQYNMOQQRZTP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.35, ALogP 3.41, HBA 5, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1cccs1
InChIKey: JEDOKSRNJYCYSV-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 21416 nM (pChEMBL 4.670000076293945)
Descriptors: MW 329.42, ALogP 1.83, HBA 4, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): Cc1cccc(NC(=O)NCc2ccc3[nH]c(C)cc3c2)c1
InChIKey: CYTHAUMIGOARRX-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 7255.99 nM (pChEMBL 5.139999866485596)
Descriptors: MW 293.37, ALogP 4.11, HBA 1, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): COc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: YEHQKHOLHKUBLD-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 518.62, ALogP 5.5, HBA 9, HBD 1, PSA 106.36, QED 0.29
Compound (SMILES): COc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(NS(C)(=O)=O)nn32)cc1
InChIKey: YKIYJOQENHQQLE-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 476.36, ALogP 3.48, HBA 7, HBD 2, PSA 98.14, QED 0.59
Compound (SMILES): COc1ccc(NC(=S)N(CCC(C)C)C(C)c2ccncc2)cc1
InChIKey: HTTLNXBSSIWFSJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.52, ALogP 4.9, HBA 3, HBD 1, PSA 37.39, QED 0.71
Compound (SMILES): C=Cn1ccnc1P(=S)(c1ccccc1)c1nccn1C=C
InChIKey: PKDHVZUCVLFQTA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 326.37, ALogP 2.04, HBA 5, HBD 0, PSA 35.64, QED 0.67
Compound (SMILES): COc1cccc(-c2nnc3sc(-c4ccccn4)nn23)c1
InChIKey: FCOMZICKKZCWHE-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 309.35, ALogP 2.92, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)C3CC3)cc2)cs1
InChIKey: ZENDCDLUQVTGEL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.35, ALogP 3.47, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2F)cc1
InChIKey: KRBJBAQOCYTHAU-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 359.39, ALogP 2.54, HBA 7, HBD 1, PSA 81.93, QED 0.68
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)oc(=O)c1NC(=O)c1ccccc1
InChIKey: RVYQUGUMJNTYEP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.78, ALogP 4.52, HBA 3, HBD 1, PSA 59.31, QED 0.76
Compound (SMILES): Cc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2
InChIKey: LXDNCMFCWLSUAO-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 374.51, ALogP 5.91, HBA 4, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): COc1cccc(-n2c(SCC(=O)NCc3cccs3)nc3ccccc3c2=O)c1
InChIKey: UXOXIZFUVNFLRQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.55, ALogP 3.86, HBA 7, HBD 1, PSA 73.22, QED 0.35
Compound (SMILES): CCNc1nc(NC(C)C)nc(NS(=O)(=O)c2ccc(C)cc2)n1
InChIKey: HRCVQBCIZRAPLS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 350.45, ALogP 2.23, HBA 7, HBD 3, PSA 108.9, QED 0.7
Compound (SMILES): CC(C)CC(c1nnnn1Cc1ccc(F)cc1)N1CCC(C(N)=O)CC1
InChIKey: JXZZTUJQAUBQAG-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 374.46, ALogP 2.14, HBA 6, HBD 1, PSA 89.93, QED 0.8
Compound (SMILES): CCc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cccc(C)c2)c1N
InChIKey: IKDNOGUPVIZGKI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.44, ALogP 2.62, HBA 6, HBD 3, PSA 114.93, QED 0.61
Compound (SMILES): Nc1ncnc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: LVURQKNAXNXJLD-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 255.2, ALogP 2.22, HBA 5, HBD 2, PSA 76.72, QED 0.86
Compound (SMILES): CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: DRMNLUNMWNYMQU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.3, ALogP 1.87, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): Cc1ccc(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cn1
InChIKey: OOIKGNOQVAXYPN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.68, ALogP 3.17, HBA 5, HBD 0, PSA 82.33, QED 0.49
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(OCc2c(C)noc2C)cc1
InChIKey: KBMPZZVPNBAXNU-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 386.47, ALogP 4.09, HBA 5, HBD 0, PSA 72.64, QED 0.61
Compound (SMILES): CCCCN(C)Cc1cc(=O)oc2cc3c(cc12)CCCC3
InChIKey: MNWOUVSLUSCYOQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.41, ALogP 3.9, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): CN(C)c1ccc(-c2nnc(-c3cccs3)o2)cc1
InChIKey: ZWZJQNSDEXBTRV-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 271.35, ALogP 3.53, HBA 5, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): CCCCC(CC)CN1C(=O)/C(=C/c2ccncc2)SC1=S
InChIKey: DIGSBNOZLNNDAQ-PTNGSMBKSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 334.51, ALogP 4.5, HBA 4, HBD 0, PSA 33.2, QED 0.54
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIKey: DLVMQHLSUMRCDN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.38, ALogP 1.82, HBA 5, HBD 1, PSA 84.94, QED 0.89
Compound (SMILES): Cc1ccc(-c2ccccc2NC(=O)C[S+]([O-])CC(=O)Nc2ccc(C)c(Cl)c2)o1
InChIKey: RWOUTLIUMLUQHO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.94, ALogP 4.54, HBA 4, HBD 2, PSA 94.4, QED 0.52
Compound (SMILES): CCOC(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: MCDZMWRIJRNHGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.42, ALogP 2.87, HBA 4, HBD 2, PSA 84.5, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)c2nocc2C(=O)c2cccs2)cc1
InChIKey: QWSPUABOZDJGKO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.34, ALogP 3.51, HBA 5, HBD 0, PSA 60.17, QED 0.69
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC
InChIKey: XSLCFCVEMXZLKV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.34, ALogP 2.31, HBA 8, HBD 2, PSA 133.01, QED 0.34
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)s1
InChIKey: NEEAHNOYMIVYHB-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  4140 nM (pChEMBL 5.382999897003174)
Descriptors: MW 371.5, ALogP 3.72, HBA 4, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): Cc1ccc2nc(C)cc(C(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2c1
InChIKey: FRYFLLMIQZBUNA-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 444.49, ALogP 3.44, HBA 7, HBD 1, PSA 95.22, QED 0.48
Compound (SMILES): CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(OC)cc1OC
InChIKey: JKIFRIUNVVONCN-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 473.39, ALogP 4.5, HBA 7, HBD 2, PSA 91.01, QED 0.47
Compound (SMILES): Cc1ccc(CNC(=O)CNS(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: NBKWHEZGSUZYLJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.32, ALogP 2.41, HBA 4, HBD 2, PSA 75.27, QED 0.78
Compound (SMILES): CCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: OQWOCRDDBQMUER-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.35, ALogP 2.25, HBA 7, HBD 1, PSA 120.24, QED 0.47
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)nc(C)n1
InChIKey: SHIMDPALBDDRPQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.4, ALogP 3.84, HBA 5, HBD 2, PSA 101.05, QED 0.33
Compound (SMILES): COc1ccc(-c2nnc(SCCC(=O)O)n2-c2ccccc2)cc1
InChIKey: DGQCPPYSZFMEQL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.42, ALogP 3.51, HBA 6, HBD 1, PSA 77.24, QED 0.65
Compound (SMILES): Clc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: YZVOFVFKOCNLTQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 321.77, ALogP 4.21, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Cc1n[nH]c2c1C(c1ccoc1)C(C#N)=C(N)O2
InChIKey: IREIAQOBAHYIFK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 242.24, ALogP 1.53, HBA 5, HBD 2, PSA 100.86, QED 0.79
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2C3CCCC2CC(NC(=O)c2ccccc2)C3)cc1
InChIKey: KWDSFRAWCISROF-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.56, ALogP 3.51, HBA 4, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccccc1CC[N+](=O)[O-]
InChIKey: IPLYNWJUEWPOEY-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 319.75, ALogP 3.8, HBA 3, HBD 2, PSA 84.27, QED 0.65
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: JVXPGBDTFBFMJJ-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 435.53, ALogP 4.74, HBA 8, HBD 0, PSA 66.24, QED 0.32
Compound (SMILES): CC(C)(C)c1csc(NC(=O)CCc2ccccc2)n1
InChIKey: SEFCEASXEICLCA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.42, ALogP 4.01, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CC(C)(C)c1ccccc1N=C(S)NCc1ccccc1
InChIKey: GTIRIHGUGCXBFH-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 298.45, ALogP 4.69, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): O=C(NCC1CCCO1)C(c1cccs1)N(Cc1cccs1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: GBPNYBLDHFZYPV-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 505.67, ALogP 5.48, HBA 5, HBD 2, PSA 74.43, QED 0.32
Compound (SMILES): CCOc1ccc(C(=O)N(CN2CCCC2=O)c2ccc(C)cc2)cc1
InChIKey: BRCNVRKQGYRSMZ-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 352.43, ALogP 3.62, HBA 3, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1F)c1cccs1
InChIKey: XZRBCJDNOUFWJB-AATRIKPKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.28, ALogP 3.83, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CN1CCN(CCCNc2c(C=O)c(O)nc3ccccc23)CC1
InChIKey: OOLDWBZNVMRCRO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.42, ALogP 1.8, HBA 6, HBD 2, PSA 68.7, QED 0.62
Compound (SMILES): CSc1nnc(C)c(=O)n1COC(=O)/C=C/c1ccccc1
InChIKey: GBGBVLLXTKIFDQ-CMDGGOBGSA-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 317.37, ALogP 1.88, HBA 7, HBD 0, PSA 74.08, QED 0.48
Compound (SMILES): Cc1cc(CN2CCN(CCC#N)CC2)c(O)c(C2(C)CCCCC2)c1
InChIKey: QTDWKLVXZXCNFZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.53, ALogP 3.95, HBA 4, HBD 1, PSA 50.5, QED 0.87
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)NCCCN4CCCCC4)C3)sc2c1
InChIKey: SYXRVWBAJTYQCF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.62, ALogP 3.9, HBA 6, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): CN1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)CC1.Cl
InChIKey: ZBANKIKQOBSSQI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 421.95, ALogP 2.94, HBA 4, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): O=C(NC1CC2CCCC(C1)N2CC(=O)N1CCCc2ccccc21)C1CCCCC1
InChIKey: BSFLJRGGSSSJBJ-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 423.6, ALogP 4.05, HBA 3, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): CCn1cc(C2=NC(C)CO2)c2ccccc21
InChIKey: MOUCFYOVUVZKGO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 228.29, ALogP 2.83, HBA 3, HBD 0, PSA 26.52, QED 0.78
Compound (SMILES): CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccccc1
InChIKey: PFEMVQSQHVSTDC-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.5, ALogP 2.73, HBA 9, HBD 1, PSA 103.41, QED 0.44
Compound (SMILES): CC(C)(CSc1ncccn1)NS(=O)(=O)c1ccccc1
InChIKey: JMQPKYRXLDSJFP-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 323.44, ALogP 2.33, HBA 5, HBD 1, PSA 71.95, QED 0.65
Compound (SMILES): CCCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccco1
InChIKey: NRADWCGVGGDBMR-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 382.49, ALogP 4.02, HBA 6, HBD 0, PSA 64.16, QED 0.6
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2sc(=S)n(-c3ccccc3)c2n1
InChIKey: ODLZWSSKUKNIMI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.51, ALogP 3.27, HBA 7, HBD 0, PSA 37.19, QED 0.66
Compound (SMILES): O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)NCc1ccccc1
InChIKey: KDDHIANPFLSMEU-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 396.27, ALogP 4.01, HBA 4, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)Sc1ccccc1N2C(=O)CCN1CCOCC1
InChIKey: DVVNCBFMAAKHIM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.53, ALogP 4.11, HBA 6, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): CCCCCCn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: AKJBBGPOMZTTFT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.51, ALogP 0.76, HBA 8, HBD 0, PSA 68.3, QED 0.67
Compound (SMILES): C/C(NNc1ccccc1)=C1/C(=O)NC(=O)N(c2ccccc2)C1=O
InChIKey: XFAWPJKYQZOKKD-NTCAYCPXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.35, ALogP 2.16, HBA 5, HBD 3, PSA 90.54, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NC3CC3)c(C)o2)cc1OC
InChIKey: BDTLOVFTFCJDNP-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 362.45, ALogP 3.18, HBA 6, HBD 1, PSA 73.59, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(C)CC3)n2)cc1OC
InChIKey: QZTGRXWLETZUEB-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 382.39, ALogP 2.93, HBA 6, HBD 0, PSA 50.72, QED 0.81
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc([N+](=O)[O-])cc1
InChIKey: VXFLTQWWAQTHRZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 306.31, ALogP 1.51, HBA 7, HBD 1, PSA 126.55, QED 0.39
Compound (SMILES): Cc1nn(Cc2ccccc2)c2sc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12.Cl
InChIKey: AXQJVSFZKAXHPD-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 474.59, ALogP 4.14, HBA 7, HBD 0, PSA 59.83, QED 0.44
Compound (SMILES): Nc1n[nH]c(SCC(=O)Nc2ccccc2Sc2ccccc2)n1
InChIKey: GIZURTDBPJVMDQ-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 357.46, ALogP 3.27, HBA 6, HBD 3, PSA 96.69, QED 0.59
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccnc1
InChIKey: AAKUOVDEBIZSJE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.27, ALogP 1.32, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): Cc1cc(=O)n(Cc2ccccc2)c2c(C)cccc12
InChIKey: ARZBXRHNCRPEKV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.34, ALogP 3.67, HBA 2, HBD 0, PSA 22, QED 0.69
Compound (SMILES): COC(=O)c1cccc(CN2C(=O)SC(Nc3ccc(C)cc3)C2=O)c1
InChIKey: HZZQSJQJZIQACN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.43, ALogP 3.42, HBA 6, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Fc1cccc(CCNCc2ccccn2)c1
InChIKey: WVGQCQRZPUDAQM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.29, ALogP 2.55, HBA 2, HBD 1, PSA 24.92, QED 0.8
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)N2CCC3(CC2)OCCO3)CC1
InChIKey: YYIKPKYPDSYAON-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 346.45, ALogP 0.41, HBA 5, HBD 0, PSA 76.15, QED 0.74
Compound (SMILES): Clc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: KFJASEXBKKIZPU-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 321.77, ALogP 4.21, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): COC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1.[Br-]
InChIKey: LCFGQZWRICZFRQ-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 256.28, ALogP 1.64, HBA 3, HBD 0, PSA 47.25, QED 0.47
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CCc2cccnc2)C1
InChIKey: GDDRJVVALYVTCU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.52, ALogP 3.74, HBA 4, HBD 0, PSA 59.5, QED 0.67
Compound (SMILES): CCN(CC)c1ccc(C(=O)NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: TUGYZVHFBKUDHV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.6, ALogP 3.09, HBA 6, HBD 1, PSA 57.28, QED 0.67
Compound (SMILES): O=c1nc2sc3ccccc3n2c(=O)n1-c1cccc(Cl)c1
InChIKey: GRNUHFOJCOJSEC-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 329.77, ALogP 2.71, HBA 6, HBD 0, PSA 56.37, QED 0.54
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(-c2ccc3nncn3n2)c1
InChIKey: GRMXGWAHYFDTCR-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 309.37, ALogP 3.17, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): CCOC(=O)Cn1c(=O)c2c(nc(N3CCCCC3)n2Cc2ccccc2)n(C)c1=O
InChIKey: UEUBDMGNETZVBL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.49, ALogP 1.5, HBA 9, HBD 0, PSA 91.36, QED 0.56
Compound (SMILES): CC(Nc1ncccc1C#N)c1ccc(Br)cc1
InChIKey: RKIZGTXPWPGTLK-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 302.18, ALogP 3.89, HBA 3, HBD 1, PSA 48.71, QED 0.94
Compound (SMILES): CCCc1n[nH]c2c1C(/C(C)=C/c1ccccc1)C(C#N)=C(N)O2
InChIKey: INUDENUWKOFQCV-ZRDIBKRKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.4, ALogP 3.64, HBA 4, HBD 2, PSA 87.72, QED 0.9
Compound (SMILES): CSCCC1NC(=O)NC1=O
InChIKey: SBKRXUMXMKBCLD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 174.22, ALogP -0.05, HBA 3, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)CN(C)CC(=O)NC(C)c2ccccc2)c1
InChIKey: MBHODGIIZLMLTQ-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 355.44, ALogP 2.44, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=c1c2ccccc2nc(-c2ccco2)n1-c1nc2ccccc2s1
InChIKey: WMPVJERGEVCOGK-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 345.38, ALogP 4.26, HBA 6, HBD 0, PSA 60.92, QED 0.48
Compound (SMILES): N#C/C(C(N)=O)=C1/SC(Cc2ccc(F)cc2)C(=O)N1c1ccccc1
InChIKey: IGIOFTOWUNDNPY-CYVLTUHYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 367.41, ALogP 2.74, HBA 4, HBD 1, PSA 87.19, QED 0.66