lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1n[nH]c(SCC(=O)Nc2ccccc2C)n1
InChIKey: FBAOQRWNPQRCEI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 276.37, ALogP 2.41, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N1CCCc2ccccc21
InChIKey: QCOXZRVVKMVMKF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.27, ALogP 5.13, HBA 2, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)N(C(=O)CCC(=O)O)CC2
InChIKey: UHPLSCVPLXQAHW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 414.41, ALogP 2.95, HBA 6, HBD 1, PSA 119.21, QED 0.55
Compound (SMILES): S=C(NCc1ccccc1)NCC1COc2ccccc2O1
InChIKey: MKHCBNLEIFDPDR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.41, ALogP 2.49, HBA 3, HBD 2, PSA 42.52, QED 0.85
Compound (SMILES): COc1ccc(-c2[nH]ncc2-c2nc(C)cs2)c(O)c1
InChIKey: NBRZCBZBWPOIPK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.34, ALogP 3.22, HBA 5, HBD 2, PSA 71.03, QED 0.78
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccco1)c1ccccc1
InChIKey: JASIFCSCZMBALM-JNIOUFIGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.4, ALogP 4.58, HBA 2, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccc(F)cc1
InChIKey: WYVFOASTBCRBRY-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 356.4, ALogP 1.79, HBA 5, HBD 2, PSA 106.33, QED 0.77
Compound (SMILES): COC(=O)c1c([N+](=O)[O-])c(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIKey: AAMUAUAHCKODNJ-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 316.22, ALogP 1.32, HBA 9, HBD 0, PSA 140.27, QED 0.43
Compound (SMILES): CCOc1cc(-c2nnc(NC(=O)c3ccco3)o2)cc(OCC)c1OCC
InChIKey: MGYUPVDFCQNXMZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 387.39, ALogP 3.78, HBA 8, HBD 1, PSA 108.85, QED 0.59
Compound (SMILES): O=C(O)c1cc(-c2cc3ccccc3o2)nn1-c1ccccc1
InChIKey: BDBWWMUYOFERSJ-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 304.31, ALogP 3.98, HBA 4, HBD 1, PSA 68.26, QED 0.62
Compound (SMILES): COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)c1ccc(F)cc1
InChIKey: UKOXSAQDNVJZPW-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 392.45, ALogP 3.26, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)s1
InChIKey: MOXSXSBAARTUGT-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.53, ALogP 2.6, HBA 9, HBD 2, PSA 115.79, QED 0.45
Compound (SMILES): CCOc1ccc(N2CC(C(=O)NCc3nnnn3-c3ccc(C)c(C)c3)CC2=O)cc1
InChIKey: SQBXNHUMHNJJCY-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 434.5, ALogP 2.35, HBA 7, HBD 1, PSA 102.24, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc3ncccn3c2NC2CCCC2)o1
InChIKey: JCCDBGOKYFQKPW-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 282.35, ALogP 3.65, HBA 5, HBD 1, PSA 55.36, QED 0.8
Compound (SMILES): COCCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2Cl)c1=O
InChIKey: DXFUCHJQHWOWEH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 500.98, ALogP 2.7, HBA 7, HBD 2, PSA 111.43, QED 0.39
Compound (SMILES): CCc1nonc1NC(=O)c1oc2ccc(C)cc2c1C
InChIKey: SBGGHKYINYFMJR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.3, ALogP 3.25, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): Cc1ccc(OCC(=O)N(c2ccccn2)C2CCCCC2)c(C)c1
InChIKey: RQMOPCGWPMUCBH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.45, ALogP 4.44, HBA 3, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): O=C(CC1Nc2ccccc2NC1=O)Nc1ccccc1
InChIKey: KJTNMDRAZRYXNY-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 281.31, ALogP 2.45, HBA 3, HBD 3, PSA 70.23, QED 0.81
Compound (SMILES): Cc1ccc(-c2nnc3n2CCCCC3)cc1
InChIKey: MDGGRHZKMXXZRD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 227.31, ALogP 2.98, HBA 3, HBD 0, PSA 30.71, QED 0.75
Compound (SMILES): COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc([N+](=O)[O-])cc2)nc1C
InChIKey: WVRKLZILKHDYAM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 483.46, ALogP 3.83, HBA 10, HBD 1, PSA 153.08, QED 0.24
Compound (SMILES): CCN(Cc1ccncc1)C(S)=NCc1ccccc1
InChIKey: XPUZNKWUFUASQE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.42, ALogP 3.39, HBA 2, HBD 1, PSA 28.49, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(F)cc2N)CC1
InChIKey: MEVYGYSJGBINCG-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 209.27, ALogP 1.16, HBA 3, HBD 1, PSA 32.5, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(N2CCCCC2)cc1
InChIKey: UOGHFLFAJSMKPK-AWNIVKPZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.85, ALogP 4.98, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2cnco2)cc1)c1ccc(F)cc1F
InChIKey: KZDFKMNOZMXKBR-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 300.26, ALogP 3.87, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): COCCNC(=O)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1
InChIKey: CTPVNWVUAGMHEJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.52, ALogP 4.85, HBA 6, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1ccc(Cl)nc1
InChIKey: QGUYZIHVNXPDCY-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 286.76, ALogP 3.54, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CC(C)Oc1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1
InChIKey: QWAWSJPZLFJZQT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.48, ALogP 4.32, HBA 5, HBD 0, PSA 45.67, QED 0.63
Compound (SMILES): O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1
InChIKey: TXXASHZSDWHFTD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 341.37, ALogP 2.07, HBA 4, HBD 2, PSA 101.34, QED 0.57
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCOc1ccc(NC(C)=O)cc1
InChIKey: LTUIFKAKEFTWBL-HRXHUYTNSA-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 478.53, ALogP 3.89, HBA 7, HBD 2, PSA 113.31, QED 0.44
Compound (SMILES): O=C(CN1C2CCC1CC(NC(=O)Nc1ccccc1)C2)NCc1ccco1
InChIKey: ZBEBKRXCLBJXTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 382.46, ALogP 2.71, HBA 4, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): CC(C)C1N=C2c3ccccc3N=C(SCC(=O)c3ccc(O)c(O)c3)N2C1=O
InChIKey: BSCRFAYYECLXQY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.47, ALogP 3.33, HBA 7, HBD 2, PSA 102.56, QED 0.6
Compound (SMILES): COc1cc(OC)c(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1Cl
InChIKey: WTFOLVODMRTGHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 493.77, ALogP 2.4, HBA 7, HBD 3, PSA 132.64, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2c(C(=O)NC(C)(C)C)oc3ccccc23)cc1
InChIKey: LKAROSBNMJZVJV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.42, ALogP 4.52, HBA 3, HBD 2, PSA 71.34, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1
InChIKey: ZNMXAZGJBVGHTM-WMZHIEFXSA-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 425.48, ALogP 3.23, HBA 6, HBD 2, PSA 86.25, QED 0.6
Compound (SMILES): O=C(C[n+]1cc(-c2ccccc2)n2c1CCCCC2)c1ccc(Cl)cc1.[Br-]
InChIKey: IPOJSILAHONNGF-UHFFFAOYSA-M
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.88, ALogP 4.71, HBA 2, HBD 0, PSA 25.88, QED 0.49
Compound (SMILES): COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1c(C)cc(C)cc1C
InChIKey: FDPDJKHLFHJAEZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.56, ALogP 5.24, HBA 5, HBD 1, PSA 72.47, QED 0.56
Compound (SMILES): COc1cc(NC(=O)Cn2c(=O)ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc(OC)c1
InChIKey: ZNLXGTBMIRNMFE-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 471.54, ALogP 2.44, HBA 7, HBD 1, PSA 106.94, QED 0.57
Compound (SMILES): COC(=O)c1ccc(C(=O)OCCCc2nc3cc(N)ccc3[nH]2)cc1
InChIKey: MEGTUTHNPLCZTC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.38, ALogP 2.72, HBA 6, HBD 2, PSA 107.3, QED 0.4
Compound (SMILES): Cc1ccc(C)c(C(=O)CSc2nc(C)cc(O)n2)c1
InChIKey: ISNZYNKDEHSUKR-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 288.37, ALogP 3.08, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): CC(C)CNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: SNZSFWOSJFUAFS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 326.2, ALogP 2.63, HBA 3, HBD 2, PSA 83.47, QED 0.87
Compound (SMILES): COc1cc2c(cc1NC(=O)COc1ccccc1OC)oc1ccccc12
InChIKey: QROJKAQRBGXZJF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.4, ALogP 4.62, HBA 5, HBD 1, PSA 69.93, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)cc1C
InChIKey: XQZFTXRVMRVUSY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 530, ALogP 3.75, HBA 7, HBD 1, PSA 118.28, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCCN2CCOCC2)cc1
InChIKey: BNROTWAQEKDXGW-PGMHBOJBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 427.93, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)oc1C
InChIKey: RHVVAQBGCUNEID-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 374.4, ALogP 0.82, HBA 7, HBD 2, PSA 145.77, QED 0.74
Compound (SMILES): Cc1ccccc1-c1nc(CN2CCC(C(=O)NCC3CCCO3)CC2)c(C)o1
InChIKey: VJDQCOHHIVWHFY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.52, ALogP 3.47, HBA 5, HBD 1, PSA 67.6, QED 0.81
Compound (SMILES): COc1ccc(N)c(OC)c1.Cl
InChIKey: PFHRGNBFRBWOPD-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 153.18, ALogP 1.29, HBA 3, HBD 1, PSA 44.48, QED 0.65
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)s2)o1)N1CCCc2ccccc21
InChIKey: GCKCILOHBDMBLH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.91, ALogP 4.52, HBA 6, HBD 0, PSA 59.23, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NCc1cccnc1)C(=O)CO2
InChIKey: AMPDRAYGYXUBPZ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 311.34, ALogP 1.43, HBA 4, HBD 1, PSA 71.53, QED 0.93
Compound (SMILES): CC(C)(O)C1=NOC(c2ccccc2)C1
InChIKey: QMFVYSCUGFYTEW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 205.26, ALogP 2.27, HBA 3, HBD 1, PSA 41.82, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: DUSWTTHAJFOFDN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 340.77, ALogP 3.59, HBA 4, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): O=C(C1CC1)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F
InChIKey: KZRAOMHIGHFPPL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.16, ALogP 3.05, HBA 3, HBD 1, PSA 52.9, QED 0.86
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)Nc3cccc(C(C)=O)c3)ccc2c1=O
InChIKey: UPLJEIZGCPSQJO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.39, ALogP 1.79, HBA 6, HBD 2, PSA 110.26, QED 0.63
Compound (SMILES): COC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: FUSSYBQNIXEVQA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.38, ALogP 1.27, HBA 5, HBD 0, PSA 72.91, QED 0.78
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc2c(c1)OCCO2
InChIKey: RWMJGPJDNYYWSR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.26, ALogP 4.3, HBA 6, HBD 1, PSA 49.17, QED 0.67
Compound (SMILES): COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)o2)cc1
InChIKey: FNQQLSMWHGMNND-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 405.86, ALogP 4.04, HBA 7, HBD 1, PSA 86.48, QED 0.57
Compound (SMILES): CC1=NN(C(=O)c2ccccc2)C(O)(c2ccc(Br)cc2)C1
InChIKey: IBHKKYXUONJOEJ-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 359.22, ALogP 3.52, HBA 3, HBD 1, PSA 52.9, QED 0.89
Compound (SMILES): CCOC(=O)c1cc2n(c1C)-c1ccccc1C2=O
InChIKey: KLJJTRQZGICVCW-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 255.27, ALogP 2.51, HBA 4, HBD 0, PSA 48.3, QED 0.66
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)Nc2ccc(OC)cc2)cc1
InChIKey: IXDCZTBIBHCTSG-ZEEOMWPNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 516.59, ALogP 5.67, HBA 6, HBD 2, PSA 102.96, QED 0.27
Compound (SMILES): CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1
InChIKey: IYZSEDUJAMSVDB-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 327.39, ALogP 1.12, HBA 6, HBD 1, PSA 75.92, QED 0.76
Compound (SMILES): Cc1nc(N2CCC3(CC2)OCCO3)c2nnn(Cc3ccccc3F)c2n1
InChIKey: VUBUJHQOQWAFOB-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 384.42, ALogP 2.06, HBA 8, HBD 0, PSA 78.19, QED 0.68
Compound (SMILES): Cc1n[nH]c2c1C1(CCC3(CC1)OCCO3)C(C#N)=C(N)O2
InChIKey: HOWSRMCUDOVKDG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.33, ALogP 1.36, HBA 6, HBD 2, PSA 106.18, QED 0.75
Compound (SMILES): Cc1sc2ncnc(-n3nnc4ccccc43)c2c1C
InChIKey: KVXCOGMABFRSFK-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 281.34, ALogP 3.04, HBA 6, HBD 0, PSA 56.49, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1
InChIKey: IZMJMCDDWKSTTK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 273.29, ALogP 3.4, HBA 3, HBD 0, PSA 47.03, QED 0.64
Compound (SMILES): Cc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NC4CCCCC4)cc32)cc1
InChIKey: BXDWVBNMXRNTLY-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 456.61, ALogP 6.37, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)N4CCN(c5cccc(Cl)c5)CC4)C3)ccc21
InChIKey: GCGLMEPNMONLFI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 545.11, ALogP 3.39, HBA 5, HBD 0, PSA 81.24, QED 0.59
Compound (SMILES): CC1=C(C#N)C(NC(=O)C2CC2)(C(F)(F)F)C(=O)N1
InChIKey: BPAVCFHQKIHUDI-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 273.21, ALogP 0.74, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)cc3C)cc2)nc(OC)n1
InChIKey: XOPFAWGROPDLIV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.52, ALogP 2.93, HBA 8, HBD 2, PSA 128.74, QED 0.49
Compound (SMILES): O=C(NN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl
InChIKey: AVKVIDQMZOSMPL-RIYZIHGNSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 435.87, ALogP 3.5, HBA 7, HBD 2, PSA 112.78, QED 0.33
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1C
InChIKey: IHWWOQQCDWZFAK-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 443.45, ALogP 2.97, HBA 8, HBD 1, PSA 120.99, QED 0.46
Compound (SMILES): Cc1c(-c2ccco2)[n+]([O-])c2c([n+]1[O-])CCCCC2
InChIKey: KHIYXJSRXXRWGN-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 260.29, ALogP 1.79, HBA 3, HBD 0, PSA 67.02, QED 0.45
Compound (SMILES): COc1cc(-c2coc3cc(OCc4ccccc4)c(OC)c(O)c3c2=O)cc(O)c1OC
InChIKey: WSKWDXWDFFVUKX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.44, ALogP 4.48, HBA 8, HBD 2, PSA 107.59, QED 0.42
Compound (SMILES): CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1
InChIKey: ARFHIAQFJWUCFH-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 287.3, ALogP 0.64, HBA 7, HBD 0, PSA 106.02, QED 0.46
Compound (SMILES): CN(Cc1ccncc1)C1CC(=O)N(c2ccc(F)cc2)C1=O
InChIKey: UPYQDZGHOGZBNP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.33, ALogP 1.98, HBA 4, HBD 0, PSA 53.51, QED 0.81
Compound (SMILES): Oc1cc(-c2ccccc2)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIKey: FCEYOFZXPJIJMA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.43, ALogP 3.17, HBA 5, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): O=C(Oc1ccccc1)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: NJGBTZWLSFNSCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 295.29, ALogP 2.56, HBA 4, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): CC(C)Nc1nc2c(-c3cccc(Br)c3)nnn2c2ccccc12
InChIKey: ABBWFQZPEXLJCR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.27, ALogP 4.53, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): Cc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)C
InChIKey: MSXPAEFWLFZBIA-KRWDZBQOSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 379.29, ALogP 4.69, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): Cc1sc(C(=O)NCc2cccnc2)c2nc(C)n(CC(=O)NCc3cccnc3)c(=O)c12
InChIKey: GIOZBKBISCAIMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.54, ALogP 2.11, HBA 8, HBD 2, PSA 118.87, QED 0.43
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(Cl)cc2)o1
InChIKey: AZPACNFKBLWRFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.92, ALogP 3.16, HBA 8, HBD 2, PSA 115.58, QED 0.44
Compound (SMILES): CCCn1nnnc1NC(=O)CSc1ccc(Cl)cc1
InChIKey: PAXAKRQNFAOMLS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 311.8, ALogP 2.47, HBA 6, HBD 1, PSA 72.7, QED 0.83
Compound (SMILES): COC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12
InChIKey: SLEMOXQZCBGDCI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.3, ALogP 3.08, HBA 5, HBD 1, PSA 64.6, QED 0.75
Compound (SMILES): CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCCC2
InChIKey: LEJNCHKECBPDHL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 472.61, ALogP 2.97, HBA 8, HBD 1, PSA 85.69, QED 0.44
Compound (SMILES): CCOc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)cc1OCC
InChIKey: SOLBBIQMWVMWLC-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 415.53, ALogP 3.96, HBA 5, HBD 1, PSA 73.86, QED 0.65
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1
InChIKey: QHPCTFZXKGITMZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.81, ALogP 3.22, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): CCc1nn(CCCC(=O)NC(C)c2ccccc2)c(=O)c2cc3occc3n12
InChIKey: DSPNDSWCXFKCIH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 392.46, ALogP 3.46, HBA 6, HBD 1, PSA 81.54, QED 0.52
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(c4ncnc5c4nc4n5CCCCC4)CC3)CC2C)c1
InChIKey: PJMXWGYUYMLFCR-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 487.65, ALogP 3.81, HBA 7, HBD 0, PSA 70.39, QED 0.56
Compound (SMILES): CC(C)CCn1c(Oc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CNHNKXBHSVEPNE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.84, ALogP 2.93, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1nc(Cc2ccccc2)n[nH]1
InChIKey: ANQAXRMEKDLOHR-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.31, ALogP 2.2, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CCOc1cc2c(cc1C(C)(C)C)NC(=O)CS2
InChIKey: RQSHMISZABGCDT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.38, ALogP 3.43, HBA 3, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): COc1ccc(C(=O)NCCCN2CCOCC2)cc1S(=O)(=O)N1CCCc2ccccc21
InChIKey: VTQLOAJLPJNZLQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.6, ALogP 2.29, HBA 6, HBD 1, PSA 88.18, QED 0.59