lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NN=C1CCCC1)c1[nH]nc2c1CCC2
InChIKey: NWFDQDLNMQULTG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 232.29, ALogP 1.56, HBA 3, HBD 2, PSA 70.14, QED 0.76
Compound (SMILES): CCN(CC)CCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)cc2)c1C
InChIKey: CRZGIBBJIJHGEQ-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 421.59, ALogP 4.04, HBA 5, HBD 1, PSA 63.05, QED 0.57
Compound (SMILES): Cc1cc(C)cc(NC(=O)C(=O)NCCCN2CCOCC2)c1
InChIKey: LMWIRTLSASNTCT-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 319.41, ALogP 1.08, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): Cc1ccc(-n2nnnc2SCc2ccccn2)cc1C
InChIKey: WNMSLIRBHMYKAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.39, ALogP 2.97, HBA 6, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): Nc1c2c(nc3sc4c(c13)CCCC4)CCCCCC2
InChIKey: SGIKZJPBBQPXKU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 26740 nM (pChEMBL 4.570000171661377)
Descriptors: MW 286.44, ALogP 4.42, HBA 3, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC)sc(C(C)=O)c1C
InChIKey: MCQVLZITDHPNMC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.62, ALogP 4.75, HBA 9, HBD 1, PSA 103.18, QED 0.26
Compound (SMILES): N#Cc1c(NC(=O)C2CC(c3ccccc3O)=NO2)sc2c1CCC2
InChIKey: OIYIIBRONOKKIA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.4, ALogP 2.95, HBA 6, HBD 2, PSA 94.71, QED 0.89
Compound (SMILES): Cc1cccc(-c2nc(=S)c3c(o2)CCCC3)c1
InChIKey: CFAINTQGXBPCSB-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 257.36, ALogP 4.26, HBA 3, HBD 0, PSA 26.03, QED 0.71
Compound (SMILES): COc1ccc(-c2nc(N)ncc2Oc2ccccc2Br)c(O)c1
InChIKey: QNMGDSFFDPPYQV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.22, ALogP 3.99, HBA 6, HBD 2, PSA 90.49, QED 0.7
Compound (SMILES): COc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: NWLGHWFDBOWXNB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 344.43, ALogP 3.16, HBA 4, HBD 0, PSA 24.94, QED 0.8
Compound (SMILES): Cc1nn2c(-c3ccc(Cl)cc3)ccnc2c1-c1ccccc1
InChIKey: ILWWESKHEWSVER-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.8, ALogP 5.03, HBA 3, HBD 0, PSA 30.19, QED 0.52
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)c1
InChIKey: BTVWMYKMBLTIJH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 371.46, ALogP 2.66, HBA 5, HBD 2, PSA 62.83, QED 0.81
Compound (SMILES): COc1ccc2c(CC(=O)N3CCc4ccccc43)coc2c1
InChIKey: MQZCZRUQFGLEIT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.35, ALogP 3.57, HBA 3, HBD 0, PSA 42.68, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XJBOXXHJGLVIIB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.33, ALogP 1.68, HBA 6, HBD 1, PSA 115.61, QED 0.33
Compound (SMILES): CCCCCn1c(N)c(C#N)c2nc3ccccc3nc21
InChIKey: QNQKVXJSYLAQJW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.35, ALogP 3.23, HBA 5, HBD 1, PSA 80.52, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2cc(CC(C)C)on2)cc1OC
InChIKey: LJWRKCQYFAFXMD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.35, ALogP 3.14, HBA 5, HBD 1, PSA 73.59, QED 0.89
Compound (SMILES): Oc1cccc2c(NC(S)=Nc3ccc(SC(F)F)cc3)cccc12
InChIKey: PZGFEDYHJMLVGX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.45, ALogP 5.89, HBA 3, HBD 3, PSA 44.62, QED 0.23
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: ZMRWDFLSEXHYAR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.27, ALogP 4.87, HBA 7, HBD 0, PSA 93.69, QED 0.44
Compound (SMILES): CC(C)c1ccc(C(N)=S)cc1
InChIKey: SDNLXXUGUAWDAT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 179.29, ALogP 2.44, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): CCOC(=O)CC1Sc2ccccc2N=C1S
InChIKey: CTXDYDXAQWIFEN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.38, ALogP 3.07, HBA 4, HBD 1, PSA 38.66, QED 0.68
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NC3CCCCCC3)ccc21
InChIKey: PLZMNWKPTFDUEG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4582.42 nM (pChEMBL 5.340000152587891)
Descriptors: MW 483.63, ALogP 3.32, HBA 4, HBD 2, PSA 95.58, QED 0.59
Compound (SMILES): CCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OC(=O)c1ccco1
InChIKey: XRLIZODNJKPRQV-NTEUORMPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.43, ALogP 3.39, HBA 7, HBD 1, PSA 77.77, QED 0.37
Compound (SMILES): Cc1ccccc1N(C)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: RXTRKQBLVCKZNG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.44, ALogP 2.52, HBA 7, HBD 1, PSA 105.4, QED 0.68
Compound (SMILES): CCOc1cc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc(OCC)c1OCC
InChIKey: VFVBRXWKKXZBIG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 459.52, ALogP 3.58, HBA 10, HBD 0, PSA 101.25, QED 0.42
Compound (SMILES): CCN1CCN(c2cc3nc(C)n(Cc4ccccc4)c(=O)c3cc2NC(=O)c2ccccc2F)CC1
InChIKey: WOPJLGVIKBDAJE-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 499.59, ALogP 4.29, HBA 6, HBD 1, PSA 70.47, QED 0.43
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1Cc1nnc(-c2ccccc2Br)o1
InChIKey: JZBXRUCPXQISGH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.04, ALogP 3.41, HBA 6, HBD 0, PSA 73.81, QED 0.67
Compound (SMILES): Cc1nnc(NC(=O)/C=C/c2ccco2)s1
InChIKey: YQIVJJIGTNJLTB-SNAWJCMRSA-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 235.27, ALogP 2.09, HBA 5, HBD 1, PSA 68.02, QED 0.83
Compound (SMILES): CN1C(=O)CSc2ccc(NC(=O)N3CCN(c4ccccc4)CC3)cc21
InChIKey: BCESBBCYAAQXME-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.49, ALogP 3.11, HBA 4, HBD 1, PSA 55.89, QED 0.87
Compound (SMILES): COc1ccc(-c2csc(N3CCN(C(=O)c4ccco4)CC3)n2)cc1
InChIKey: CIXJPYMNHUPXTF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.45, ALogP 3.37, HBA 6, HBD 0, PSA 58.81, QED 0.71
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCC(=O)Nc1ccc(C)cc1
InChIKey: CMOCPZYNWDXUIT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 491.55, ALogP 5.39, HBA 6, HBD 2, PSA 106.6, QED 0.37
Compound (SMILES): COC(=O)c1c(N)n(-c2ccc(N3CCOCC3)cc2)c2nc3ccccc3nc12
InChIKey: YWJSMDHVXUJQNQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.44, ALogP 2.78, HBA 8, HBD 1, PSA 95.5, QED 0.53
Compound (SMILES): O=C1CCC[C@@H](C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1
InChIKey: JBDPMSUIIDZEPI-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.44, ALogP 3.85, HBA 5, HBD 0, PSA 69.67, QED 0.54
Compound (SMILES): CCOc1ccc(CNc2cc(C)nc3nc(-c4cccc(C)c4)nn23)cc1OC
InChIKey: GWHHQEFFFCCUIT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.49, ALogP 4.43, HBA 7, HBD 1, PSA 73.57, QED 0.49
Compound (SMILES): O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1c1ccccc1
InChIKey: MQASXDMRITUTSX-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 361.4, ALogP 2.48, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccc(C)cc5)nc34)cc2)cc1
InChIKey: ZXOMVXIQBFVQGS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 563.59, ALogP 5.7, HBA 7, HBD 2, PSA 114.69, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
InChIKey: NBBZFRCZVJXXHT-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 277.32, ALogP 4.11, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): CCOc1ccc(-n2nc(CO)c(C(=O)NCc3cccc(OC)c3)n2)cc1
InChIKey: ZJOZBIBTPSQSIN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.42, ALogP 2.1, HBA 7, HBD 2, PSA 98.5, QED 0.62
Compound (SMILES): COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1Cc1ccc(C#N)cc1
InChIKey: LRRCVGZRASPRRO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 373.39, ALogP 4.28, HBA 5, HBD 0, PSA 59.95, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)Cc2ccccc2)cc1
InChIKey: GGLBAPOHDGWYCH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.42, ALogP 5.15, HBA 3, HBD 1, PSA 59.31, QED 0.49
Compound (SMILES): CC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1[nH]nc(C(F)(F)F)c12
InChIKey: XBLZYRVVFBVFSY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17647 nM (pChEMBL 4.75)
Descriptors: MW 341.29, ALogP 1.39, HBA 5, HBD 2, PSA 108.03, QED 0.74
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)coc2c1C
InChIKey: ZKSOYGPTZTXGAX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.93, ALogP 6.88, HBA 4, HBD 2, PSA 84.48, QED 0.29
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(F)cc2c1N=NN1CCSCC1
InChIKey: HBMNUHXPDAGUEP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.39, ALogP 3.53, HBA 5, HBD 1, PSA 70.05, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c(O)c(O)ccc23)cc1
InChIKey: YSMHBLKPFCNMPE-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): O=C(CCCc1nc2ccccc2s1)NCc1ccccc1F
InChIKey: NWIYPTABNIOAFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.41, ALogP 4.07, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): Oc1csc(Cc2nc(-c3ccccc3F)cs2)n1
InChIKey: ZFZWOBSJHSHRTN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.36, ALogP 3.7, HBA 5, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(C)O)C(C)=C4C(C)O)c(C)c3CCC(=O)O.Cl.Cl
InChIKey: QCLJGYHFHNRFIL-UDHHKLSBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 598.7, ALogP 6.11, HBA 6, HBD 6, PSA 172.42, QED 0.18
Compound (SMILES): C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc2c(c1)OCO2
InChIKey: MHCDXJSXSBOJPR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.34, ALogP 2.23, HBA 7, HBD 1, PSA 103.8, QED 0.66
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)NCCN2CCCCC2)C1=O
InChIKey: BDIOMMLNIWIANN-CCEZHUSRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.46, ALogP 1.6, HBA 5, HBD 2, PSA 81.75, QED 0.51
Compound (SMILES): Cc1c(/C=C/C(=O)c2ccc(C(C)C)cc2)cnn1C
InChIKey: PHLRDJXHXHHVHR-MDZDMXLPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.36, ALogP 3.75, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): Cc1ccc(NC(S)=NCc2cccn2C)cc1
InChIKey: PBVNPAXBMIYDQZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.38, ALogP 3.23, HBA 2, HBD 2, PSA 29.32, QED 0.49
Compound (SMILES): CCOC(=O)c1cc(C(C)(C)C)oc1CNC(=O)c1c(C)oc2c1CCCC2
InChIKey: POEKIPJHRVDDPF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.48, ALogP 4.46, HBA 5, HBD 1, PSA 81.68, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(S)=Nc2cc(Cl)cc(Cl)c2)c1
InChIKey: JQPPJFOJSXXGMQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.34, ALogP 4.27, HBA 3, HBD 2, PSA 61.77, QED 0.45
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NC1CCCCC1
InChIKey: FCVJXOUNTRJNCI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 354.47, ALogP 2.07, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CCCCOC(=O)Nc1nc(C)c(C(=O)OCC)s1
InChIKey: SXOHHQLRJNGBNU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.35, ALogP 2.98, HBA 6, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): CC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1
InChIKey: OJMJCMIWQVMQSZ-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 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 346.21, ALogP 0.87, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): CCCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1
InChIKey: XTIBLNBPLOIRAA-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 290.32, ALogP 2.61, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): CSc1nnnn1CCn1nnnc1SC
InChIKey: DIOGQVYISAYCSI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.34, ALogP -0.2, HBA 10, HBD 0, PSA 87.2, QED 0.68
Compound (SMILES): COC(=O)C(C)n1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O
InChIKey: DSPUKMKYQRWHSM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.76, ALogP 1.42, HBA 8, HBD 0, PSA 91.9, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cccc(CN2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIKey: FGQUVUATGFAKAH-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  45360 nM (pChEMBL 4.3429999351501465)
Descriptors: MW 336.4, ALogP 3.4, HBA 4, HBD 1, PSA 65.41, QED 0.59
Compound (SMILES): Cc1ccc([C@@H](O)c2cnc(C)n2Cc2ccccc2)cc1
InChIKey: LDUBFHKGOKKYNV-LJQANCHMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 292.38, ALogP 3.63, HBA 3, HBD 1, PSA 38.05, QED 0.8
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccccc1C(C)C
InChIKey: HQOJPEQZHHGUCC-ZHZULCJRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.54, ALogP 5.78, HBA 5, HBD 2, PSA 100.03, QED 0.32
Compound (SMILES): Cc1csc(NC(=O)C2COc3ccccc3O2)n1
InChIKey: QNOAMLUEKZKBCV-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 276.32, ALogP 2.23, HBA 5, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): O=C1/C(=C\Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2C(=O)N1c1ccc(Cl)cn1
InChIKey: JMGPXUVYDPDGBE-QJOMJCCJSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 523.01, ALogP 4.55, HBA 6, HBD 1, PSA 99.68, QED 0.39
Compound (SMILES): Cc1sc(NC(=O)c2sc3nc4c(C)cccc4cc3c2N)c(C#N)c1C
InChIKey: PDXPPKMMJUGSRO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.51, ALogP 5.14, HBA 6, HBD 2, PSA 91.8, QED 0.49
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(Br)c(O)c(Br)c12
InChIKey: YIPWLRSUHWXVLW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.02, ALogP 4.15, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): COc1cc(Br)c(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
InChIKey: VSPUDNQWWZFRCP-KPKJPENVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.23, ALogP 4.41, HBA 4, HBD 1, PSA 70.93, QED 0.68
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc1[N+](=O)[O-]
InChIKey: XZKQDICQTXNLOL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.44, ALogP 3.58, HBA 7, HBD 3, PSA 135.74, QED 0.3
Compound (SMILES): Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c3c(sc21)COC(C)(C)C3
InChIKey: PYJIXBGQJPZACT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.87, ALogP 3.26, HBA 6, HBD 0, PSA 53.23, QED 0.65
Compound (SMILES): C#Cc1ccc([C@@H]2C=C(C(=O)OCC=C)O[C@H](OCc3ccc(CO)cc3)C2)cc1
InChIKey: UADJZERYAAIURI-VWNXMTODSA-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 404.46, ALogP 3.82, HBA 5, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): Cc1ccc2[nH]c(SCc3nc(O)c4ccc(Cl)cc4n3)nc2c1
InChIKey: NOBCLPYIHSAPOQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.84, ALogP 4.47, HBA 5, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): CCOc1ccccc1C1N(c2ccc(OC)cc2)C(=O)C2CCCN21
InChIKey: OZMYKLSIWONMIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.43, ALogP 3.6, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: JVKCUNDONDXVPP-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 402.5, ALogP 3.42, HBA 5, HBD 1, PSA 57.7, QED 0.66
Compound (SMILES): CC(C)c1nnc(NC(=O)c2cnccn2)s1
InChIKey: WBNIMJAGOGHDEB-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 249.3, ALogP 1.7, HBA 6, HBD 1, PSA 80.66, QED 0.9
Compound (SMILES): Nc1[nH]nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIKey: DRJRWZOTTPMALU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.35, ALogP 3.42, HBA 2, HBD 2, PSA 54.7, QED 0.76
Compound (SMILES): CCc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIKey: PIHVWTAQUNNJDE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.36, ALogP 3.65, HBA 2, HBD 2, PSA 61.96, QED 0.84
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: MUQOHWHUOIKAAC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.95, ALogP 3.65, HBA 5, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1ccc(Br)o1
InChIKey: HMROCEYCSCTUOX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 395.25, ALogP 4.28, HBA 4, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): CCO.N#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2CC(c3ccccc3)CC=C12
InChIKey: JDJWMPBMYHCQFI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 377.45, ALogP 4.07, HBA 5, HBD 1, PSA 110.28, QED 0.85
Compound (SMILES): Cc1csc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)n1
InChIKey: PYKSRSIOMWAHKC-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 450.41, ALogP 3.31, HBA 6, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1O
InChIKey: SEPMZICKAWDUQV-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.89, ALogP 4.49, HBA 5, HBD 1, PSA 66.84, QED 0.81
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccncc1
InChIKey: QZAXDRGPEALUFX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 290.75, ALogP 3.53, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccco1
InChIKey: PGPIYRJWJVHRHQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.36, ALogP 2.94, HBA 4, HBD 1, PSA 64.24, QED 0.71
Compound (SMILES): COC(=O)[C@H]1[C@H](c2ccccc2)C(=O)[C@@]2(O)c3ccccc3O[C@@]12c1ccccc1
InChIKey: DSFLNGOXRPJLFL-JQOLTRQRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.43, ALogP 3.32, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)COCc1ccccc1
InChIKey: BGKLKBKVZRCUJW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.24, ALogP 0.76, HBA 7, HBD 2, PSA 102.14, QED 0.59
Compound (SMILES): CCC(=O)Oc1ccc2c(c1)CCC1C2CC[C@]2(C)C(OC(=O)CC)CCC12
InChIKey: JQIYNMYZKRGDFK-UTPTYXDVSA-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 384.52, ALogP 5.18, HBA 4, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): C/C(=C\C(=O)c1ccc(Cl)cc1Cl)N(C)C
InChIKey: JTQOEJJFBNCVPV-SOFGYWHQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 258.15, ALogP 3.64, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): CCC(NCCC(c1ccccc1)c1ccccc1)=C1C(=O)NC(=O)NC1=O
InChIKey: QZPHTEXHTQKRBC-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 377.44, ALogP 2.83, HBA 4, HBD 3, PSA 87.3, QED 0.51
Compound (SMILES): COCCNC(=O)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O
InChIKey: LAGMDUYLZYKESG-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 351.41, ALogP 2.13, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): Br.CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: GFIGWAJEIMHJJB-LINSIKMZSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CCOC(=O)c1nc(Nc2cccc(C)c2)c2ccccc2n1
InChIKey: DPXKHAYZMILRSZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.35, ALogP 3.86, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)OCc2cn3ccccc3n2)cc1
InChIKey: CYWUDMHGLMZZSD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.3, ALogP 3, HBA 4, HBD 0, PSA 43.6, QED 0.68