lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cccs1
InChIKey: DFCUCTBFCBDRLO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 309.43, ALogP 0.95, HBA 5, HBD 0, PSA 71.52, QED 0.83
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN2CCCC2c2nonc2C)c(F)c1
InChIKey: VSGBRYRPGOWBJR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.39, ALogP 3.25, HBA 6, HBD 1, PSA 80.07, QED 0.75
Compound (SMILES): COC(=O)c1cccc(Cn2nnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)c1
InChIKey: LZALWEZEWNBUEI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.53, ALogP 3.84, HBA 7, HBD 0, PSA 74.08, QED 0.61
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc(OC)nc2)c1
InChIKey: JKVPQCTWXZEAQV-SOFGYWHQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.32, ALogP 2.75, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): Cc1ccc(C)c(NC(=O)NCc2ccccn2)c1
InChIKey: VSVHCBANUIPFNQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 255.32, ALogP 3.02, HBA 2, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])NCCc1ccc(F)cc1
InChIKey: HPFXIGLBNOWIKH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.29, ALogP 1.87, HBA 5, HBD 1, PSA 94.36, QED 0.62
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2c[nH]c3ccccc23)cc1
InChIKey: MYQHMINLHQDETO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.55, ALogP 4.84, HBA 8, HBD 2, PSA 110.86, QED 0.31
Compound (SMILES): Cn1cc(Br)cc2nc(C(F)(F)F)nc1-2
InChIKey: DFTNEEBSWMWZHA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.05, ALogP 2.7, HBA 3, HBD 0, PSA 30.71, QED 0.74
Compound (SMILES): Cl.NCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: KDSXWWCQDZGHOO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.8, ALogP 3.82, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCOC(=O)CSc1nc(O)c2sc(=S)n(-c3ccc(CC)cc3)c2n1
InChIKey: QTQJBLKZGAVIKH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 407.54, ALogP 4.13, HBA 9, HBD 1, PSA 77.24, QED 0.28
Compound (SMILES): CCC(NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)C(=O)N2)c1cccs1
InChIKey: PWEGFSWBJWARFZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.49, ALogP 2.7, HBA 5, HBD 3, PSA 104.37, QED 0.68
Compound (SMILES): COc1ccccc1/C=C/C(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C
InChIKey: JYPZBTFHJHMQHJ-BUHFOSPRSA-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 405.45, ALogP 3.69, HBA 6, HBD 1, PSA 82.45, QED 0.48
Compound (SMILES): CC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc(-c2cc3ccccc3s2)cc1F
InChIKey: NHRLRBGLAWZCPR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.61, ALogP 7.62, HBA 2, HBD 0, PSA 20.31, QED 0.28
Compound (SMILES): CN(NC(=O)C1CC(=O)N(c2ccccc2)C1)C1=NS(=O)(=O)c2ccccc21
InChIKey: LNPLOYIULHRVBA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.44, ALogP 1.15, HBA 5, HBD 1, PSA 99.15, QED 0.77
Compound (SMILES): CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: BLBDYIMGUJUZCA-WQRHYEAKSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.82, ALogP 4.08, HBA 4, HBD 1, PSA 59.28, QED 0.71
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIKey: JGSVYPQYYKAXJW-OQLLNIDSSA-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 390.85, ALogP 5.63, HBA 5, HBD 0, PSA 66.89, QED 0.34
Compound (SMILES): COc1ccc(OC)c(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1
InChIKey: HULLSMLEESDWSO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.48, ALogP 3.83, HBA 7, HBD 0, PSA 77.69, QED 0.57
Compound (SMILES): CC(=O)NC1C(Oc2cccc(C)c2)OC2COC(c3ccco3)OC2C1O
InChIKey: RWVHBPUBMHLDDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.4, ALogP 1.67, HBA 7, HBD 2, PSA 99.39, QED 0.82
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)c2csc(C)c2)cc1
InChIKey: WNPLVRXOTIHBCB-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 310.4, ALogP 2.22, HBA 4, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1
InChIKey: JPUJBYBHHWKSTD-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 415.45, ALogP 3.63, HBA 6, HBD 1, PSA 82.45, QED 0.52
Compound (SMILES): CC(=O)c1cc(F)c(N2CCN(C(=O)c3ccco3)CC2)cc1C
InChIKey: GYZILCDSSLXKTB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.36, ALogP 2.89, HBA 4, HBD 0, PSA 53.76, QED 0.81
Compound (SMILES): Cn1ncc2c(NCCc3ccccc3)nc(Cl)nc21
InChIKey: KRNAPVRIULRUAL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 287.75, ALogP 2.67, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): Cc1cccc(-n2c(-c3cccs3)nc3ccccc3c2=O)c1
InChIKey: LNCNYQYDXDTKGQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.4, ALogP 4.42, HBA 4, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OCC
InChIKey: CJEKNOFHSRTBNV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 408.29, ALogP 4.63, HBA 5, HBD 1, PSA 48.95, QED 0.72
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1
InChIKey: UDHSETAEDDOPHR-KGLIPLIRSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 399.47, ALogP 2.14, HBA 5, HBD 3, PSA 88.69, QED 0.53
Compound (SMILES): COc1cccc(N2C(=O)CC(N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)c1
InChIKey: VTQWDUXFSVNYKY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.51, ALogP 1.13, HBA 6, HBD 1, PSA 96.18, QED 0.73
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2Cl)C(c2ccc(N(C)C)cc2)NC(=O)N1
InChIKey: VETSEJOOKXRQPJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.87, ALogP 3.67, HBA 3, HBD 3, PSA 73.47, QED 0.75
Compound (SMILES): C=CCc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: GCEFGGRXZIPPGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.38, ALogP 3.58, HBA 3, HBD 1, PSA 59.31, QED 0.69
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIKey: NKUDRRDNSSGNQI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 475.57, ALogP 4.14, HBA 8, HBD 1, PSA 91.04, QED 0.29
Compound (SMILES): CCOc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccco2)cc1
InChIKey: GSDPWYVVVAWAJZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.93, ALogP 5.73, HBA 3, HBD 1, PSA 37.64, QED 0.51
Compound (SMILES): CCc1ccc2nc3nc(C)cc(C)c3c(O)c2c1
InChIKey: DBZHPHGFYDFVDQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.32, ALogP 3.67, HBA 3, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2F)c1
InChIKey: XZXGWSBGKUNXEY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 502.01, ALogP 4.86, HBA 4, HBD 1, PSA 69.72, QED 0.54
Compound (SMILES): COc1cccc(N/C=C2/C(=O)N(c3cccc(C)n3)C(=O)c3ccccc32)c1
InChIKey: ZQXGABPEFIXYDU-XSFVSMFZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.42, ALogP 4.04, HBA 5, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1
InChIKey: SNDJOPGWQLFXKK-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn7) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 > 27761 nM (pChEMBL 4.557000160217285)
Descriptors: MW 330.39, ALogP 2.32, HBA 6, HBD 0, PSA 71.7, QED 0.86
Compound (SMILES): CN1C(=O)c2ccc(NC(=O)C3CC3)cc2C1=O
InChIKey: RUQYYRNVRONBAE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.25, ALogP 1.26, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1CCSC1
InChIKey: WPKJOTVOEGUKOZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.39, ALogP 2.53, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): COc1ccc(NCc2nc3ccccc3n2C)cc1
InChIKey: XTVNAPYDDICPMF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 267.33, ALogP 3.19, HBA 4, HBD 1, PSA 39.08, QED 0.79
Compound (SMILES): O=C(c1ccccc1Cl)n1nc(-c2ccco2)nc1NCc1cccs1
InChIKey: DSEOPKVSJBUYRZ-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 384.85, ALogP 4.55, HBA 7, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): N#Cc1ccccc1-c1nc(NCCN2CCOCC2)c2ccccc2n1
InChIKey: YUNBHGBXAWBHTE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.43, ALogP 2.91, HBA 6, HBD 1, PSA 74.07, QED 0.75
Compound (SMILES): Clc1ccc(/C=C/c2nc3ccccc3[nH]2)cc1
InChIKey: ULABQOWOSAMVJT-JXMROGBWSA-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 254.72, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Sc1nnc(-c2ccccc2)n1Cc1ccccc1
InChIKey: NXUULZDTTMJDAI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.36, ALogP 3.28, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CN(C)c1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIKey: JQJKUDDIHIAQBX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.42, ALogP 2.73, HBA 5, HBD 1, PSA 75.19, QED 0.79
Compound (SMILES): CCC1=NN(S(=O)(=O)c2ccc(C)cc2)C(O)(C(F)(F)F)C1
InChIKey: RVSLAKIBFNSFQL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.34, ALogP 2.41, HBA 4, HBD 1, PSA 69.97, QED 0.92
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc3c(=O)[nH][nH]c(=O)c23)cc1
InChIKey: IGNFTROUOFNFEO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.38, ALogP 2.77, HBA 3, HBD 3, PSA 94.82, QED 0.67
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1
InChIKey: FLPRLABMALXGGV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.3, ALogP 3.65, HBA 6, HBD 1, PSA 81.41, QED 0.68
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc3c(c2)OCO3)n1-c1cccc(O)c1
InChIKey: YXZBNHDVRXRUBE-PKNBQFBNSA-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 384.39, ALogP 3.99, HBA 6, HBD 1, PSA 73.58, QED 0.58
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C
InChIKey: ANCZEZNWDREGCQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.59, ALogP 2.13, HBA 8, HBD 0, PSA 104.14, QED 0.35
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(F)c(F)c1F
InChIKey: MGUMCROLSOBBPE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.29, ALogP 1.91, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CCCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O
InChIKey: PMTOJOBSFYBPBL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.45, ALogP 4.34, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O)sc1C
InChIKey: RZCDKLUMNAKVFB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 156.21, ALogP 2.06, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3ccco3)c(O)nc2c1
InChIKey: KTWAKNYJRSUAQP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.33, ALogP 2.81, HBA 4, HBD 2, PSA 75.36, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(Cc1cccc([N+](=O)[O-])c1)C(=O)c1ccccc1S2
InChIKey: ZFEQHABDQOTDNT-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.47, ALogP 5.08, HBA 6, HBD 0, PSA 89.75, QED 0.32
Compound (SMILES): Cc1cc(NCCCn2ccnc2)n2ncc(-c3ccccc3)c2n1
InChIKey: QXQOOPOXGXRRQD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.41, ALogP 3.4, HBA 6, HBD 1, PSA 60.04, QED 0.55
Compound (SMILES): c1cn(C23CC4CC(CC(C4)C2)C3)cn1
InChIKey: PJWXDQVZZXNUQF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 202.3, ALogP 2.81, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIKey: ZDDRTFNTNAPYCT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.46, ALogP 2.8, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): Cc1cc2cc(CCNC(=O)C3c4ccccc4Oc4ccccc43)c(O)nc2cc1C
InChIKey: PZMVTSSBKKXHDE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.5, ALogP 5.15, HBA 4, HBD 2, PSA 71.45, QED 0.48
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(N2CCN(C(C)=O)CC2)cc1
InChIKey: BEVFTGQVINVJRD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 353.42, ALogP 2.62, HBA 4, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: IFODFYIUJILHFE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.9, ALogP 3.99, HBA 6, HBD 0, PSA 68.04, QED 0.61
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)s1
InChIKey: KYZZHNDPODXTMJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.53, ALogP 2.83, HBA 10, HBD 2, PSA 122.9, QED 0.37
Compound (SMILES): O=S1(=O)C=C(SCc2cccc(Cl)c2)Nc2ccccc21
InChIKey: YABOHMUULLUAGT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.85, ALogP 4.27, HBA 4, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)NC1CCCC1
InChIKey: XSYZQUDDADFPNI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 269.37, ALogP 2.22, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): O=C(O)C1(O)c2ccccc2-c2ccccc21
InChIKey: GXAMYUGOODKVRM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 226.23, ALogP 1.99, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): CC(C)CC1c2[nH]c3ccccc3c2CCN1C(=O)CCC(=O)N(C)C
InChIKey: SMJVTXAOCGOCSF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.48, ALogP 3.51, HBA 2, HBD 1, PSA 56.41, QED 0.89
Compound (SMILES): O=C(O)C1Nc2c(cccc2S(=O)(=O)c2ccccc2)C2C=CCC12
InChIKey: UFZHQEXDMZQDGA-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 355.42, ALogP 3.06, HBA 4, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc1O
InChIKey: ZISBQMGLRRXYKE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.45, ALogP 2.43, HBA 8, HBD 2, PSA 111.79, QED 0.8
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cnc2n(c1=O)CCS2
InChIKey: XQGRDKSNAUXVQD-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 317.37, ALogP 1.92, HBA 6, HBD 1, PSA 73.22, QED 0.88
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C(CO)CO)C=C2C1=O
InChIKey: TZUXJURXSKCNOF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 498.54, ALogP 2.46, HBA 8, HBD 2, PSA 127.93, QED 0.42
Compound (SMILES): CCOC(=O)NC(=O)c1cn(-c2ccc(OC)cc2)c(=O)[nH]c1=O
InChIKey: FFSBCQMRUNTXSG-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 333.3, ALogP 0.42, HBA 7, HBD 2, PSA 119.49, QED 0.84
Compound (SMILES): CCOC(=O)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3cccc(F)c3)c2)CC1
InChIKey: QZGSRFNMMTZAAU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 605.1, ALogP 6.43, HBA 5, HBD 1, PSA 92.78, QED 0.27
Compound (SMILES): CC1=CC(C)C2(CO)COC(c3cccnc3)C1C2C
InChIKey: ZIVNUWICSJWDPM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 273.38, ALogP 2.98, HBA 3, HBD 1, PSA 42.35, QED 0.84
Compound (SMILES): COC(=O)NC(CC(C)=O)c1ccc(Cl)cc1
InChIKey: DEEKWPYEUGAKSM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 255.7, ALogP 2.72, HBA 3, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1
InChIKey: LVNQULHSRBJLQC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 426.5, ALogP 3.12, HBA 6, HBD 1, PSA 105.4, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)NCCN1CCN(C(=O)c2ccccc2OC)CC1
InChIKey: HFAJAHIWRDFSRK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.48, ALogP 1.89, HBA 5, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(OCCCn2cncn2)cc1
InChIKey: AOOIHLJFOSMZBC-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.24, ALogP 1.66, HBA 6, HBD 0, PSA 83.08, QED 0.44
Compound (SMILES): COc1ncnc2c1oc1nc(C)c3c(c12)CC(C)(C)OC3
InChIKey: XLDVFWADFAAWGS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.33, ALogP 2.94, HBA 6, HBD 0, PSA 70.27, QED 0.69
Compound (SMILES): Fc1ccc(-c2csc3ncnc(N4CCN(Cc5ccccc5)CC4)c23)cc1
InChIKey: PJYYKAKEODCFAG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 404.51, ALogP 4.82, HBA 5, HBD 0, PSA 32.26, QED 0.49
Compound (SMILES): N#Cc1c(SCC(N)=O)nsc1SCc1ccc(Cl)cc1
InChIKey: RFDZPPVMTUCUSZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.9, ALogP 3.54, HBA 6, HBD 1, PSA 79.77, QED 0.8
Compound (SMILES): COc1cc(OC)c(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1Cl
InChIKey: HUFDTAUAGMSXOI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.89, ALogP 2.6, HBA 8, HBD 1, PSA 116.84, QED 0.58
Compound (SMILES): Cc1ccccc1SC1CCN(Cc2nc(C3CC3)no2)CC1
InChIKey: NQGVYSHFDREDMS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.47, ALogP 4.01, HBA 5, HBD 0, PSA 42.16, QED 0.83
Compound (SMILES): O=C(Cc1ccccc1F)Nc1cccc2cccnc12
InChIKey: IUAZEPQNMNADIM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.3, ALogP 3.56, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): COc1cc2[nH]c(=O)n(-c3ccc(C)cc3)c(=O)c2cc1OC
InChIKey: HEOCGFLTKDYEPD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.33, ALogP 2, HBA 5, HBD 1, PSA 73.32, QED 0.8
Compound (SMILES): O=C(COC(=O)Cc1ccsc1)NCC1CCCCC1
InChIKey: WCASLBBJEHPKHI-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 295.4, ALogP 2.53, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): Cc1cccc(Cn2c(SCC(=O)Nc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIKey: KOYQXZFCQRYOCP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.51, ALogP 2.51, HBA 7, HBD 2, PSA 101.78, QED 0.45
Compound (SMILES): Cc1cc(C)n2nc(-c3ccc(Cl)cc3)nc2n1
InChIKey: FXDOCGYZCSFGFD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.71, ALogP 3.06, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1O)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIKey: PULHZKVMKBQRKQ-LGMDPLHJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 3.39, HBA 4, HBD 3, PSA 91.57, QED 0.49
Compound (SMILES): CCc1ccc(NC(=O)c2cnccn2)cc1
InChIKey: YAABJMRUUQSQBM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 227.27, ALogP 2.29, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): COc1cccc(/C=C/C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: IAZMQSDVWBWJIJ-JXMROGBWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.41, ALogP 1.67, HBA 4, HBD 2, PSA 98.49, QED 0.78
Compound (SMILES): COc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1Br
InChIKey: PMBIZNGETYOLED-VMPITWQZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.22, ALogP 4.88, HBA 3, HBD 1, PSA 42.35, QED 0.73
Compound (SMILES): Cc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1
InChIKey: JVRQRZIIBMHFBH-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.57, ALogP 5.57, HBA 8, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): CN(C(=O)Cn1cc(C#N)c2ccccc21)c1ccccc1
InChIKey: OUQYKMVFZGSPJR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 289.34, ALogP 3.18, HBA 3, HBD 0, PSA 49.03, QED 0.74
Compound (SMILES): O=C(C1CCC1)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIKey: AYFHIGCSPKBWMM-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 439.58, ALogP 3.28, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): Cc1nn(C(=O)c2ccco2)c(C)c1Br
InChIKey: ZRSBKCHWRILEAV-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 269.1, ALogP 2.54, HBA 4, HBD 0, PSA 48.03, QED 0.8