lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2cc(Cl)nc(-c3ccccc3)n2)cc1
InChIKey: LFTDFNLYZLDCJH-YBFXNURJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.77, ALogP 4.15, HBA 6, HBD 1, PSA 93.31, QED 0.32
Compound (SMILES): CC(C)c1ccc(/C=C2\CC/C(=C\C=N\N(C)C)C2=O)cc1
InChIKey: KVIWVTPHLAEZCT-CUDQDEBJSA-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 296.41, ALogP 4.03, HBA 3, HBD 0, PSA 32.67, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccco1)C1(O)c2ccccc2-c2ccccc21
InChIKey: ZUUWUFTYGYTLAT-UDWIEESQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 318.33, ALogP 2.65, HBA 4, HBD 2, PSA 74.83, QED 0.58
Compound (SMILES): CC(NC(=O)COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2Br)cc1)c1ccccc1
InChIKey: ZIEYIOCBZGEYMT-JFLMPSFJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 523.39, ALogP 3.79, HBA 5, HBD 3, PSA 108.89, QED 0.24
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: NRKRCKMXDFHFSZ-WPWMEQJKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 451.98, ALogP 5.37, HBA 4, HBD 2, PSA 70.56, QED 0.36
Compound (SMILES): C/C(=N\Nc1ccccn1)c1ccc(C(C)C)cc1
InChIKey: GDYPXRJCDWSIJK-QGOAFFKASA-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 253.35, ALogP 4.04, HBA 3, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): Cc1ccc(N2C(SCC(=O)O)=N/C(=N\c3cccc(C)c3)C23CCCC3)cc1.I
InChIKey: MXRQKKVWIWEKFC-KKPJOBIBSA-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 407.54, ALogP 5.34, HBA 4, HBD 1, PSA 65.26, QED 0.74
Compound (SMILES): CN(C)/C=N/c1ncc2c3ccccc3n(Cc3ccccc3)c2c1C#N
InChIKey: PKNSWMQXHXFPHY-MFKUBSTISA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.43, ALogP 4.33, HBA 4, HBD 0, PSA 57.21, QED 0.41
Compound (SMILES): CCCCC(=O)N/N=C(C)/C=C/c1ccccc1F
InChIKey: DAOSNPCWFXBBEQ-SXSSDGSKSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1457, 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.33, ALogP 3.52, HBA 2, HBD 1, PSA 41.46, QED 0.62
Compound (SMILES): CCC12CN3CCN(CC(C3)/C1=N\O)C2
InChIKey: WNKLFGSHMFKUDT-ZRDIBKRKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 209.29, ALogP 0.47, HBA 4, HBD 1, PSA 39.07, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: BRMYNNUFXFURIT-GZTJUZNOSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.3, ALogP 2.57, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/C=C\c2ccccc2[N+](=O)[O-])cc1
InChIKey: DHOLMHFYXLBMEV-WZPIMRLYSA-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 365.42, ALogP 4, HBA 7, HBD 1, PSA 86.21, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)c1
InChIKey: CQAZDAVDFAYGFS-XDHOZWIPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.4, ALogP 4.18, HBA 5, HBD 2, PSA 92.7, QED 0.3
Compound (SMILES): O=C(N/N=C/C1CC=CCC1)c1cc(-c2cccnc2)nc2ccccc12
InChIKey: PPQKNPPKOHKPEI-ZVHZXABRSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 356.43, ALogP 4.37, HBA 4, HBD 1, PSA 67.24, QED 0.43
Compound (SMILES): Nc1c(C(=O)N/N=C/c2ccccc2)cnn1-c1ccccc1
InChIKey: RVJRVOSWGCDSHL-YBFXNURJSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 305.34, ALogP 2.22, HBA 5, HBD 2, PSA 85.3, QED 0.57
Compound (SMILES): CCNC(=S)N/N=C/c1cccs1
InChIKey: ZAHRLVBYQPAUMY-UXBLZVDNSA-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 213.33, ALogP 1.57, HBA 3, HBD 2, PSA 36.42, QED 0.45
Compound (SMILES): CCC(C)/N=C/c1c(NCc2ccco2)nc2c(C)cccn2c1=O
InChIKey: WUPHGRKJEJGDKR-UDWIEESQSA-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 338.41, ALogP 3.43, HBA 6, HBD 1, PSA 71.9, QED 0.7
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)s1
InChIKey: LQSDXNBXDNMXFJ-ZMOGYAJESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.57, ALogP 4.31, HBA 7, HBD 1, PSA 76.35, QED 0.21
Compound (SMILES): Clc1ccc(N/N=C/c2cccs2)nn1
InChIKey: MKWRCDZPGOWOMA-IZZDOVSWSA-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 238.7, ALogP 2.64, HBA 5, HBD 1, PSA 50.17, QED 0.66
Compound (SMILES): O=C(CC(=O)N/N=C\c1cccc(Cl)c1Cl)NCc1ccccc1
InChIKey: WZOWPKQYMXVCSW-NHDPSOOVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.23, ALogP 3.15, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc[nH]1
InChIKey: ICVODBYMYNZLJU-OVCLIPMQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.26, ALogP 1.45, HBA 5, HBD 2, PSA 109.62, QED 0.48
Compound (SMILES): Cn1ncc(/N=C/c2ccccc2)c1C(=O)Nc1cccc(Cl)c1
InChIKey: WHYRSCJKZWYVCT-RGVLZGJSSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 338.8, ALogP 4.08, HBA 4, HBD 1, PSA 59.28, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: JBXYLZQLIQJOLZ-PCLIKHOPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 515.98, ALogP 4.33, HBA 8, HBD 2, PSA 126.17, QED 0.26
Compound (SMILES): COc1ccc(/C=C\C(=O)Oc2cccc(/C=N/NC(=O)Cc3ccc(OC)c(OC)c3)c2)cc1
InChIKey: KRIDZBOWGBVGKR-XTDLKOJISA-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 474.51, ALogP 4.02, HBA 7, HBD 1, PSA 95.45, QED 0.16
Compound (SMILES): C/C(=N\Nc1c(F)c(F)c(Br)c(F)c1F)c1ccncc1
InChIKey: XFLWODKPIYJCHF-CGOBSMCZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.12, ALogP 4.24, HBA 3, HBD 1, PSA 37.28, QED 0.29
Compound (SMILES): CCOC(=O)/C(C#N)=c1/s/c(=C2\C=Cc3ccccc3N2CC)c(=O)n1CC
InChIKey: GLKMWPKPRRFEJS-LCKBAFIOSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 395.48, ALogP 1.83, HBA 7, HBD 0, PSA 75.33, QED 0.74
Compound (SMILES): Cc1cccc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1O
InChIKey: LEMKIPKXZCLFDV-SSDVNMTOSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.52, ALogP 4.46, HBA 6, HBD 1, PSA 62.13, QED 0.63
Compound (SMILES): COc1ccc(C(=O)C(/C=N/O)=N/Nc2ccc(F)cc2)cc1
InChIKey: IFBNDHARSZMOMG-MSVCLYSYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.3, ALogP 2.95, HBA 6, HBD 2, PSA 83.28, QED 0.37
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)Cn2nc([N+](=O)[O-])cc2C)cc1
InChIKey: SZDIDIQDIXQRSG-MHWRWJLKSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 331.33, ALogP 1.91, HBA 7, HBD 1, PSA 111.65, QED 0.49
Compound (SMILES): COc1cc(/C=N/n2c(C)nnc2S)ccc1OCc1ccccc1
InChIKey: GXMQVHBXYDODHC-YBFXNURJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.44, ALogP 3.35, HBA 7, HBD 1, PSA 61.53, QED 0.54
Compound (SMILES): CCc1nnc(S)n1/N=C/c1ccccn1
InChIKey: ZPRIGUHDSBGQJQ-KPKJPENVSA-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 233.3, ALogP 1.41, HBA 6, HBD 1, PSA 55.96, QED 0.64
Compound (SMILES): C/C(=N\CCN1CCNCC1)C1=C(O)CC(C)(C)CC1=O
InChIKey: KGDZWOXPCZDBEN-LDADJPATSA-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 293.41, ALogP 1.55, HBA 5, HBD 2, PSA 64.93, QED 0.77
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)nn(-c3ccc(Cl)cc3)c2O)cc1
InChIKey: APCKIOGGMRCAPN-LGJNPRDNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.95, ALogP 3.89, HBA 9, HBD 2, PSA 131.59, QED 0.37
Compound (SMILES): COc1cccc(/C=N/n2c(C)c3c(C)nnc(C)c3c2C)c1O
InChIKey: HVIRIODIAIPXFR-DJKKODMXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.38, ALogP 3.26, HBA 6, HBD 1, PSA 72.53, QED 0.75
Compound (SMILES): O=C1CCCC/C1=C\Nc1ccccc1C(=O)O
InChIKey: WHUMOBXATILIPN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 245.28, ALogP 2.82, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): CCSc1ncc(/C=N/Nc2ccc([N+](=O)[O-])cc2)n1C
InChIKey: IAQVBWXRZHNXAM-OQLLNIDSSA-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 = 2125.35 nM (pChEMBL 5.670000076293945)
Descriptors: MW 305.36, ALogP 2.89, HBA 7, HBD 1, PSA 85.35, QED 0.38
Compound (SMILES): O=C(CC(=O)Nc1ccc(Cl)c(Cl)c1)N/N=C/c1ccc(O)cc1
InChIKey: KUVJQGXJIDUGRO-DJKKODMXSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.2, ALogP 3.18, HBA 4, HBD 3, PSA 90.79, QED 0.43
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N\CC1(c2ccccc2)CCCC1.Cl
InChIKey: JSAODTQITXZSDD-HNALGXGESA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.46, ALogP 4.64, HBA 4, HBD 0, PSA 40.05, QED 0.68
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2s1
InChIKey: ZLWLKEHEVKGLKC-DJKKODMXSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.47, ALogP 3, HBA 7, HBD 2, PSA 100.88, QED 0.34
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c2C)cc1
InChIKey: PGAJZCMWOLHAGZ-SRZZPIQSSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.39, ALogP 4.15, HBA 6, HBD 1, PSA 85.35, QED 0.43
Compound (SMILES): COc1ccc(/N=C2\SC(C(=O)O)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1
InChIKey: BWEUGDHJEHSBDW-DQRAZIAOSA-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 430.48, ALogP 3.32, HBA 7, HBD 1, PSA 97.66, QED 0.72
Compound (SMILES): C/C(=N/O)c1ccc2c(c1)OCCOCCOc1cc(/C(C)=N/O)ccc1OCCOCCO2
InChIKey: VNCAVRVHPCEEBJ-WTHRLWDASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.51, ALogP 3.35, HBA 10, HBD 2, PSA 120.56, QED 0.39
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1Cl)N1CCN(Cc2ccccc2)CC1
InChIKey: VVCZMRJWKYPZDO-HIXSDJFHSA-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 400.91, ALogP 3.45, HBA 5, HBD 1, PSA 57.17, QED 0.36
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1ccc(F)cc1
InChIKey: CBEZCYGVFBYVJS-AFUMVMLFSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 385.4, ALogP 3.84, HBA 5, HBD 1, PSA 72.17, QED 0.42
Compound (SMILES): Cc1cc(O)nc(N/N=C/CCc2ccccc2)n1
InChIKey: DUEVNRVNYLKDSP-OQLLNIDSSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 256.31, ALogP 2.52, HBA 5, HBD 2, PSA 70.4, QED 0.64
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIKey: XXHKWVKVYRKBJP-LQKURTRISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.48, ALogP 4.77, HBA 4, HBD 1, PSA 71, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2cccc(OC)c2OC)CC1
InChIKey: ABIMFTSVERONFG-RCCKNPSSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.44, ALogP 2.87, HBA 6, HBD 0, PSA 46.53, QED 0.75
Compound (SMILES): O=C(O/N=C/C1=C(Cl)c2ccccc2CC1)c1ccc(F)cc1
InChIKey: IXXTZXFVDRBURD-SRZZPIQSSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.76, ALogP 4.56, HBA 3, HBD 0, PSA 38.66, QED 0.47
Compound (SMILES): CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(C)cc2)cc1
InChIKey: IHWZSOPQKAKEDH-CIAFOILYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.48, ALogP 2.83, HBA 4, HBD 3, PSA 74.75, QED 0.4
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)C(O)c2ccc(Br)cc2)cc1
InChIKey: VCYRHVNPKLXAON-YBFXNURJSA-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 376.25, ALogP 2.7, HBA 4, HBD 2, PSA 64.93, QED 0.62
Compound (SMILES): C=CCc1ccccc1OCC(=O)N/N=C/c1ccccc1OCC
InChIKey: YBICWEYHFIQRRT-KGENOOAVSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 338.41, ALogP 3.34, HBA 4, HBD 1, PSA 59.92, QED 0.43
Compound (SMILES): C=CCc1c(C)nc(C)nc1N/N=C/c1ccccc1
InChIKey: ASSASDBLZSHMRR-GZTJUZNOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.35, ALogP 3.27, HBA 4, HBD 1, PSA 50.17, QED 0.51
Compound (SMILES): COc1ccc(N2CC(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)CC2=O)cc1
InChIKey: BAQAZTAUSADEMZ-KEBDBYFISA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.38, ALogP 1.81, HBA 7, HBD 2, PSA 134.37, QED 0.43
Compound (SMILES): COc1ccc(C2CC2/C(C)=N/OC(=O)c2cccs2)cc1
InChIKey: RBJRCOJXLAWCHM-WOJGMQOQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.39, ALogP 4.09, HBA 5, HBD 0, PSA 47.89, QED 0.47
Compound (SMILES): COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)/N(c3ccc(OC)cc3)C(=S)N/2C(=O)c2ccc(OC)cc2)cc1
InChIKey: YOJUENDZNPYIBZ-HQPXJFEFSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 580.67, ALogP 6.43, HBA 8, HBD 0, PSA 85.19, QED 0.22
Compound (SMILES): CCNC(=O)C/C(C)=N/NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: KXEJPTXAXGVTIG-YBFXNURJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.42, ALogP 2.22, HBA 3, HBD 2, PSA 70.56, QED 0.6
Compound (SMILES): Fc1cnc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)nc1N1CCOCC1
InChIKey: KNAVMZLTCICDAB-FOKLQQMPSA-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 446.28, ALogP 3.92, HBA 7, HBD 1, PSA 75.78, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1csc2c1CCCC2
InChIKey: YPFHXWXKYWMASH-RQZCQDPDSA-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  51620 nM (pChEMBL 4.2870001792907715)
Descriptors: MW 300.38, ALogP 3.1, HBA 4, HBD 2, PSA 61.69, QED 0.68
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CCc2c[nH]c3ccccc23)cc1
InChIKey: TYBXARLGCUQDBF-LPYMAVHISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.42, ALogP 3.32, HBA 3, HBD 2, PSA 60.49, QED 0.54
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIKey: OEXIUQJDPBPGDT-WQEBFIPHSA-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 481.45, ALogP 3.19, HBA 9, HBD 3, PSA 177.07, QED 0.19
Compound (SMILES): COc1cccc(-c2cc(C(=O)N/N=C/c3ccco3)c3ccccc3n2)c1
InChIKey: CFKFVTNIRXFRQR-OEAKJJBVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.4, ALogP 4.27, HBA 5, HBD 1, PSA 76.72, QED 0.42
Compound (SMILES): COc1ccc(/C=N/Nc2nncc3ccccc23)c(OC)c1
InChIKey: PGOFUKVCMMBRQA-YBFXNURJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.34, ALogP 3.09, HBA 6, HBD 1, PSA 68.63, QED 0.58
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)cc1OC
InChIKey: VQPJUEXCUXGQDB-MFKUBSTISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.53, ALogP 2.81, HBA 7, HBD 1, PSA 109.66, QED 0.41
Compound (SMILES): C/C(CC(=O)Nc1ccc(OCc2ccccc2)cc1)=N\NC(=O)C(=O)Nc1ccccc1C
InChIKey: NSJQYGQVEOVWRI-VUTHCHCSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.52, ALogP 4.03, HBA 5, HBD 3, PSA 108.89, QED 0.27
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC)c(CN3CCc4cc(OC)c(OC)cc4C3C)c2)cc1
InChIKey: SBTSQJHBPVGNKB-OCSSWDANSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 503.6, ALogP 4.6, HBA 7, HBD 1, PSA 81.62, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2c[nH]c3ccccc23)n(C)c1=O
InChIKey: GBPLWEPNEAATTC-ODCIPOBUSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 379.38, ALogP 0.07, HBA 8, HBD 2, PSA 119.07, QED 0.39
Compound (SMILES): C=CCN1C(=O)C(C)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WOTXYJUJKKQKRL-SQFISAMPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 344.85, ALogP 2.53, HBA 4, HBD 0, PSA 66.81, QED 0.79
Compound (SMILES): COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O
InChIKey: YLGHBQLDMRYAEV-MFKUBSTISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.53, ALogP 3.52, HBA 10, HBD 3, PSA 134.09, QED 0.29
Compound (SMILES): CCOc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1OC
InChIKey: KZLHZWRVFZCUEX-PXLXIMEGSA-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 411.51, ALogP 2.93, HBA 9, HBD 1, PSA 88, QED 0.52
Compound (SMILES): C/C(CC(=O)Nc1ccc2c(c1)OCO2)=N\NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: YOMFLOMGKNIDEU-WPWMEQJKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.48, ALogP 4.07, HBA 5, HBD 2, PSA 89.02, QED 0.44
Compound (SMILES): CC(/C=N/NC(=O)c1ccncc1)=C\c1ccc(C(C)C)cc1
InChIKey: BGXICZQLJUQGEJ-XLLHXKPXSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.4, ALogP 4.02, HBA 3, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): CCOc1ccc(/C=N/Nc2cc(=O)n(C)c(=O)n2C)cc1
InChIKey: DRUUUJCIBUMAFQ-MHWRWJLKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.33, ALogP 0.93, HBA 7, HBD 1, PSA 77.62, QED 0.66
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3cccc(Br)c3)ccc21
InChIKey: UOCZDMGNLYSGJH-VXLYETTFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.24, ALogP 2.4, HBA 5, HBD 1, PSA 68.39, QED 0.55
Compound (SMILES): CSCCC(/C(O)=C(\C#N)c1nc2ccccc2[nH]1)N1C(=O)c2ccccc2C1=O
InChIKey: NBXSYKFEHWPSFM-CYVLTUHYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 418.48, ALogP 3.77, HBA 6, HBD 2, PSA 110.08, QED 0.36
Compound (SMILES): COc1cc(/C=N/O)ccc1OCc1ccc(Cl)cc1
InChIKey: GOJBOTXFJSHHLA-RQZCQDPDSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 291.73, ALogP 3.74, HBA 4, HBD 1, PSA 51.05, QED 0.52
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1C
InChIKey: SRBIYQBIZXBGSS-VCHYOVAHSA-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 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 318.81, ALogP 2.87, HBA 4, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): Fc1ccc(N/N=C(/c2ccccc2)c2ccccn2)cc1
InChIKey: IIJTXOFLNVEDMM-PYCFMQQDSA-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 291.33, ALogP 4.09, HBA 3, HBD 1, PSA 37.28, QED 0.58
Compound (SMILES): FC(F)Oc1ccccc1/C=N/Nc1nc2ccccc2o1
InChIKey: OSDGXTXDLILUHV-GIJQJNRQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.27, ALogP 3.88, HBA 5, HBD 1, PSA 59.65, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(F)c1)N/N=C/C=C/c1ccccc1
InChIKey: RFABLNLMMRWDJH-JPDQMXGXSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 > 29913 nM (pChEMBL 4.52400016784668)
Descriptors: MW 325.34, ALogP 2.37, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cccnc1
InChIKey: DPLOYQNHJURRKD-OBGWFSINSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.37, ALogP 3.45, HBA 5, HBD 1, PSA 71.78, QED 0.87
Compound (SMILES): Cc1nc2ccc(Br)cn2c1C(=O)N/N=C\c1ccc(C(C)C)cc1
InChIKey: KSLSQISTFCURML-FBHDLOMBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 399.29, ALogP 4.29, HBA 4, HBD 1, PSA 58.76, QED 0.53
Compound (SMILES): CN(C)/C=N/c1nc2nccc(-c3cccnc3)n2n1
InChIKey: RKXOWUFELIHQEL-CXUHLZMHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.3, ALogP 1.41, HBA 6, HBD 0, PSA 71.57, QED 0.53
Compound (SMILES): COc1ccc(/N=C2\SC(C(=O)Nc3ccc4c(c3)OCO4)CC(=O)N2C)cc1
InChIKey: XVRHLVRBGIFJOU-XDOYNYLZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.46, ALogP 3.01, HBA 7, HBD 1, PSA 89.46, QED 0.83
Compound (SMILES): CCOc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(Cl)cc1
InChIKey: NLQJDDJDOBWRBD-SRZZPIQSSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.24, ALogP 5.03, HBA 5, HBD 1, PSA 59.64, QED 0.64
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(=S)NC1c1cccs1
InChIKey: BPZQQFOIQFMNFR-PKNBQFBNSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.39, ALogP 2.94, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): Cc1ccc2cc(/C=N/NC(=O)[C@H]3C[C@@H]3c3ccccc3)c(Cl)nc2c1
InChIKey: UBZOBCIMZVYIEI-ZRNXJCNUSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 363.85, ALogP 4.45, HBA 3, HBD 1, PSA 54.35, QED 0.42
Compound (SMILES): COc1ccc2nc(/N=C\N(C)C)sc2c1
InChIKey: BPQXVNLXHZYSPG-GHXNOFRVSA-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 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 235.31, ALogP 2.53, HBA 4, HBD 0, PSA 37.72, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(CC)N=C2CCCC(O)=C2C1c1ccc(OC)c(OC)c1
InChIKey: KVPKMQPBGSSMOO-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 385.46, ALogP 4.47, HBA 6, HBD 1, PSA 77.35, QED 0.73
Compound (SMILES): COC(=O)c1cc(Br)ccc1-c1ccc(/C=N/n2nnnc2N)o1
InChIKey: RLRMMAQSZVIICE-REZTVBANSA-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 391.19, ALogP 1.95, HBA 9, HBD 1, PSA 121.42, QED 0.53
Compound (SMILES): CCOC(=O)c1sc2nccc(N(C)C)c2c1/N=C/N(C)C
InChIKey: FVGBVZPZELYCND-RQZCQDPDSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.42, ALogP 2.76, HBA 6, HBD 0, PSA 58.03, QED 0.48