lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(OC(C)C(=O)O)cc1C
InChIKey: UIOGKMYERRPYJZ-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 194.23, ALogP 2.16, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CC(C)c1nnc(NC(=O)CC(=O)Nc2ccccc2C(=O)O)s1
InChIKey: TUKDNUSESFGUAC-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 348.38, ALogP 2.33, HBA 6, HBD 3, PSA 121.28, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: CIBOHALIYVGSAK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.71, ALogP 3.6, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1
InChIKey: FIMVOUAMAMVCTN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.27, ALogP 2.31, HBA 5, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): COc1ccc(CNc2ncnc3onc(C)c23)cc1
InChIKey: YTZMRVDNHQNNMO-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 = 2511886.4 nM (pChEMBL 2.5999999046325684)
Descriptors: MW 270.29, ALogP 2.55, HBA 6, HBD 1, PSA 73.07, QED 0.79
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1
InChIKey: ZQTZYEVUPOEHDJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.52, ALogP 3.92, HBA 5, HBD 1, PSA 84.94, QED 0.57
Compound (SMILES): O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)NCC1COc2ccccc2O1
InChIKey: PIAHQHUNNZMZRY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 442.48, ALogP 2.34, HBA 7, HBD 1, PSA 95.34, QED 0.49
Compound (SMILES): CC(C)c1nnc(NC(=O)C2CCCO2)s1
InChIKey: PZZAQMQQLXCXEY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 241.32, ALogP 1.78, HBA 5, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): COc1c(Cl)cc(C(=O)Nc2ccc(Cl)cn2)cc1Cl
InChIKey: QEFAPIGIFHAGOW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 331.59, ALogP 4.3, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CCC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: FLAXWAUFXVQSPV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 479.91, ALogP 6.18, HBA 5, HBD 1, PSA 63.99, QED 0.38
Compound (SMILES): Cc1ccc(CN(C)C(=O)c2ccccc2NC(=O)c2ccccc2)o1
InChIKey: BDUIPDWOGAOJIR-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 348.4, ALogP 4.11, HBA 3, HBD 1, PSA 62.55, QED 0.75
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCOCC4)cc3C2=O)cc1C
InChIKey: RSEFEVCVSKWLLS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.4, ALogP 2.58, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): CC1CCCCC12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)C2=O
InChIKey: SIZWRJONRMILRE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 462.57, ALogP 2.3, HBA 5, HBD 2, PSA 115.89, QED 0.65
Compound (SMILES): Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NS(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N3)cc1
InChIKey: CYBSFFGDRKWIDR-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 514.87, ALogP 2.18, HBA 6, HBD 3, PSA 130.13, QED 0.49
Compound (SMILES): O=C1CSC(NNC(=O)c2ccccc2)=N1
InChIKey: VDINZYAYFSSBNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.27, ALogP 0.55, HBA 4, HBD 2, PSA 70.56, QED 0.7
Compound (SMILES): CCOc1ccc(NC(=O)CCC(=O)n2nc(C)cc2C)cc1
InChIKey: HKFCRQTUIVOMQT-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 315.37, ALogP 2.96, HBA 5, HBD 1, PSA 73.22, QED 0.89
Compound (SMILES): Cn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nnc12
InChIKey: AYLJCAPKJMBZTO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.57, ALogP 0.97, HBA 9, HBD 2, PSA 141.45, QED 0.39
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)cc1
InChIKey: GOIZGOWZMMFEKF-ATVHPVEESA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.47, ALogP 1.82, HBA 6, HBD 2, PSA 115.89, QED 0.55
Compound (SMILES): CSc1ccc(Cl)c(C(=O)OCC(=O)N2CCOCC2)c1
InChIKey: BBDOZRLFYBHBHM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.81, ALogP 2.08, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): CCOc1ccc(NC(S)=Nc2cc(OC)c(Cl)cc2OC)cc1
InChIKey: QGGCHNIVOSKYJX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.87, ALogP 4.79, HBA 4, HBD 2, PSA 52.08, QED 0.44
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)c(C)c1
InChIKey: FXKCPWRNMAGRPR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 477.59, ALogP 0.87, HBA 7, HBD 2, PSA 122.63, QED 0.43
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(Br)o2)cc1
InChIKey: FFVGCUVFUWKYAQ-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 310.15, ALogP 2.98, HBA 3, HBD 1, PSA 51.47, QED 0.94
Compound (SMILES): CN1CCN([S+]([O-])C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: NSZQYMXCSZUAMC-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 282.45, ALogP 1.87, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): O=C1S/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1Cc1ccc(F)cc1
InChIKey: WTIBRRQFRBSGKK-LFIBNONCSA-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 388.42, ALogP 3.49, HBA 6, HBD 0, PSA 62.99, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3cccc(OC)c3)n[nH]2)c1
InChIKey: JSKNOZXBDXBNRP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.38, ALogP 3.02, HBA 4, HBD 2, PSA 76.24, QED 0.72
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCN(Cc4ccccc4)CC3)c2cc1C
InChIKey: KPHBAIFHPOWNHV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.47, ALogP 3.73, HBA 4, HBD 0, PSA 36.69, QED 0.66
Compound (SMILES): CCCC(c1nnnn1Cc1ccc(OC)cc1)N1CCN(c2ccccc2OC)CC1
InChIKey: FDQPXONIZUKKOP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.56, ALogP 3.4, HBA 8, HBD 0, PSA 68.54, QED 0.51
Compound (SMILES): O=C(Nc1ccccn1)c1csc2c1CCCC2
InChIKey: UCQAMKMTOLXIEF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 258.35, ALogP 3.27, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCCc4ccccc4)C(=O)N23)c1
InChIKey: QDQAKKNJFPQWNU-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 571.66, ALogP 3.78, HBA 8, HBD 2, PSA 121.69, QED 0.38
Compound (SMILES): Nn1c(SCc2nc3ccccc3[nH]2)nnc1C1CCCCC1
InChIKey: KHUHXEFKLKFEPS-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 328.45, ALogP 3.21, HBA 6, HBD 2, PSA 85.41, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)c(OC)c1
InChIKey: KJSMJFVYWHRZPH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.49, ALogP 4.88, HBA 6, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(C2=Nc3ccccc3NC(c3cccs3)=N2)cc1
InChIKey: KMVORECWYKBSLK-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 371.39, ALogP 5.72, HBA 4, HBD 1, PSA 36.75, QED 0.61
Compound (SMILES): CC(C)NC(=O)c1sc2ncccc2c1-n1cccc1
InChIKey: PZBWLBBCWSYDMW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.37, ALogP 3.23, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1cc(NC(=O)c2ccnnc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: RNGPMHWRDUKQAT-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 416.36, ALogP 4.01, HBA 5, HBD 2, PSA 93.21, QED 0.66
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccccc4C)nc(C)c3c2C)cc1
InChIKey: NATOOAUMRMIRSK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.55, ALogP 3.91, HBA 6, HBD 1, PSA 81.81, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CCCCC2)cc1
InChIKey: FYFDNYSCSZIGHP-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.52, ALogP 4.5, HBA 4, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): COc1cc(CNCc2cccnc2)ccc1OCc1ccccc1.Cl
InChIKey: ANSIEMKTLUJLSV-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 334.42, ALogP 3.96, HBA 4, HBD 1, PSA 43.38, QED 0.68
Compound (SMILES): COc1cc(CCC(=O)NCc2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: YIONIAPUNIICND-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 363.84, ALogP 3.61, HBA 4, HBD 1, PSA 56.79, QED 0.78
Compound (SMILES): O=C(O)c1cncc(C#Cc2ccccc2)c1
InChIKey: DXJZBANECHYHRT-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) using nitrocefin as substrate preincubated for 5 mins followed by substrate addition measured every 17 secs for 20 mins by microplate reader analysis
Measurement: IC50 = 298000 nM (pChEMBL 3.5299999713897705)
Descriptors: MW 223.23, ALogP 2.18, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): Cc1cccc(N2C(=O)C(CC(=O)Nc3cccc(F)c3)N(CCc3ccncc3)C2=O)c1
InChIKey: LICYYFAUNUCCAP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 446.48, ALogP 3.94, HBA 4, HBD 1, PSA 82.61, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NCc1ccc(OC)c(OC)c1
InChIKey: MMBFWEASPKRKSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 31040 nM (pChEMBL 4.507999897003174)
Descriptors: MW 344.37, ALogP 2.81, HBA 5, HBD 2, PSA 85.89, QED 0.79
Compound (SMILES): Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)c(C)c1
InChIKey: BXKXKOXWIUXGCV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 435.53, ALogP 4.53, HBA 8, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): CCc1c(C)nc2ncnn2c1NCCc1ccc(Cl)cc1
InChIKey: JLJXHBYCNWCKIY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.81, ALogP 3.3, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): O=C(Nc1scc(-c2ccccc2)c1C(=O)O)c1ccco1
InChIKey: XRPPCBRVBFSZKT-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 313.33, ALogP 3.96, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): Cc1cccc2cc(C#N)c(N3CCC(O)CC3)nc12
InChIKey: FCXBCGRSNANRRG-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 267.33, ALogP 2.38, HBA 4, HBD 1, PSA 60.15, QED 0.86
Compound (SMILES): O=C(Nc1ncccc1O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: GMQBNARTYNFYJZ-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 375.45, ALogP 2.6, HBA 5, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): CCOc1ccc(CCNC(=O)CN2CCN(Cc3ccccc3F)C2=O)cc1OCC
InChIKey: KBHNWVHPFKKKCN-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 443.52, ALogP 3.22, HBA 4, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N[C@@H](C(=O)O)c1ccccc1
InChIKey: WYKASCVGSCWCQX-VQTJNVASSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.92, ALogP 3.53, HBA 4, HBD 3, PSA 100.43, QED 0.52
Compound (SMILES): CC(C)C(=O)N1c2nc(-c3ccco3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21
InChIKey: ZWBHJFLGIFQVDO-SJORKVTESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.51, ALogP 4.76, HBA 5, HBD 0, PSA 64.16, QED 0.75
Compound (SMILES): CCCCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: UBYCEWGFDKTFSR-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 378.46, ALogP 1.14, HBA 8, HBD 0, PSA 97.36, QED 0.67
Compound (SMILES): CC(C)C(=O)Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1
InChIKey: ITNGYYJVXZUOOD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 415.52, ALogP 2.25, HBA 5, HBD 1, PSA 88.48, QED 0.83
Compound (SMILES): Nc1cc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(Cl)c(N)c2)ccc1Cl
InChIKey: WKHIJIDMHXOASZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 483.31, ALogP 1.4, HBA 8, HBD 4, PSA 162.84, QED 0.24
Compound (SMILES): CCN(CC(=O)Nc1ccccc1OC)CC(=O)Nc1ccccc1C(F)(F)F
InChIKey: HDFUGIJSAIZQFG-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 409.41, ALogP 3.61, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CCOCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: IWAHYQHKYCNWRL-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 237.25, ALogP 1.43, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C(C(C)(C)C)CO2
InChIKey: OOXXKVVBPSCJHO-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 363.45, ALogP 4.14, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CC(C)[C@H](NC(N)=O)C(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: BAMWIJDDCPVIJO-INIZCTEOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 409.51, ALogP 1.57, HBA 5, HBD 4, PSA 142.75, QED 0.57
Compound (SMILES): CCc1n(CC(O)COCc2ccccc2)c2ccccc2[n+]1C.[I-]
InChIKey: VRXGFXGXNXUBFU-UHFFFAOYSA-M
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.43, ALogP 2.61, HBA 3, HBD 1, PSA 38.27, QED 0.68
Compound (SMILES): COc1cc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCC3)s2)cc(OC)c1
InChIKey: HOLCWEREVCCQBJ-WJDWOHSUSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 423.51, ALogP 3.18, HBA 6, HBD 1, PSA 93.14, QED 0.69
Compound (SMILES): Cc1ccc(-c2c(NC(=O)C(C)C)n(C)c3ccccc3c2=O)cc1
InChIKey: JZTZJXWZXDCPCD-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 334.42, ALogP 4.11, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3ccc(Br)s3)nc3ccccc23)cc1
InChIKey: NAPRELFWPZLMHK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.36, ALogP 5.66, HBA 4, HBD 1, PSA 51.22, QED 0.42
Compound (SMILES): O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: KLEQVSXZZXQLHH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.55, ALogP 4.21, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CCOC(=O)C1C(c2ccccc2Cl)NC(=O)N(C)C1(O)C(F)(F)F
InChIKey: ZBQYNMGPZCSNQH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.75, ALogP 2.47, HBA 4, HBD 2, PSA 78.87, QED 0.79
Compound (SMILES): O=c1oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c2c1CCCC2
InChIKey: BLHVSLNMKSONKB-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 450.33, ALogP 5.3, HBA 7, HBD 0, PSA 125.72, QED 0.3
Compound (SMILES): C=CCNC(S)=NNC(=O)C(CCCC)CC(C)O
InChIKey: CGNTXKXNEKUBDE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.43, ALogP 1.66, HBA 3, HBD 4, PSA 73.72, QED 0.17
Compound (SMILES): CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c(Br)c1
InChIKey: WDLJQBLYPHMMPO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 494.37, ALogP 4.13, HBA 6, HBD 2, PSA 110.53, QED 0.49
Compound (SMILES): COC(=O)c1c(O)cc(=O)n2c1CCCCC2
InChIKey: SFHKBRKOHLUOMZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 237.25, ALogP 1.07, HBA 5, HBD 1, PSA 68.53, QED 0.74
Compound (SMILES): Cc1cc(C)n(Cc2ccc(C(=O)NCCC3=CCCCC3)o2)n1
InChIKey: JWOMDCDVNMEZNV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.43, ALogP 3.76, HBA 4, HBD 1, PSA 60.06, QED 0.82
Compound (SMILES): S=C(NCCc1ccccn1)Nc1ccc(Cl)cc1Cl
InChIKey: HZUZVYFQUUBGTI-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 326.25, ALogP 3.92, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): COC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)o1
InChIKey: ONHXVIFSZBZPFU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.37, ALogP 2.2, HBA 5, HBD 0, PSA 76.82, QED 0.79
Compound (SMILES): COc1cc(S(=O)(=O)NC2CCCC2)ccc1Cl
InChIKey: CIKVKFFQABXJPF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 289.78, ALogP 2.57, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): O=C(CCCc1nc2ccccc2s1)Nc1ccccc1
InChIKey: AECXGLIWULKBPF-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 296.39, ALogP 4.26, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1ccc(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c(C)c1
InChIKey: OOYKFPRGGFVIEL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.34, ALogP 3.67, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): Nc1n[nH]c(SCc2nc(O)c3c(-c4ccccc4)csc3n2)n1
InChIKey: NCGXFAOBEUPHQO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 356.44, ALogP 3.06, HBA 8, HBD 3, PSA 113.6, QED 0.48
Compound (SMILES): CN(C)/C(Cn1cncn1)=C1/N=C(c2c(F)cccc2F)OC1=O
InChIKey: LBHACMZWSRKDDI-ACCUITESSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.3, ALogP 1.33, HBA 7, HBD 0, PSA 72.61, QED 0.62
Compound (SMILES): Cc1ccc(-n2c(=O)c3oc4ccccc4c3n(Cc3ccccc3F)c2=O)cc1C
InChIKey: VVAMTEIYMOHIII-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 414.44, ALogP 4.7, HBA 5, HBD 0, PSA 57.14, QED 0.43
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@@H](CCO/N=C\[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C\CC(=O)OC)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: RSCIUJBNNCXFJQ-QOYSRXFJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 701.84, ALogP 4.71, HBA 11, HBD 2, PSA 160.08, QED 0.07
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)CC)n3cc(CCCCCN)nn3)CC2)n1
InChIKey: XBIJQEWBNQMYOL-PILPWRDFSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 869.17, ALogP 3.63, HBA 16, HBD 3, PSA 200.24, QED 0.07
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: BWBBGMKWKBEXQJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.49, ALogP 2.5, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cccc2c(Br)cccc12
InChIKey: NPCOTIACINKFRE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.63, ALogP 4.9, HBA 2, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): Cc1ccc2nc3c(O)n(CCCN4CCN(C)CC4)cnc-3c2c1
InChIKey: FKJOQOPZCRPFQN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 2.19, HBA 6, HBD 1, PSA 57.42, QED 0.79
Compound (SMILES): Cc1oc2ccc(O)c(CN3CCN(C)CC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: SBTCWIIEIIEGOT-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 447.46, ALogP 4.47, HBA 5, HBD 2, PSA 68.95, QED 0.62
Compound (SMILES): c1ccc(CCN2CCOCC2)nc1
InChIKey: GRKACIXCRNRVBC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 192.26, ALogP 0.96, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCCc1ccccc1
InChIKey: CRHIZOMSEPBTPR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.57, ALogP 2.27, HBA 6, HBD 2, PSA 87.63, QED 0.74
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WNJMDHMMLDFHKS-IQGXZWDMSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 607.71, ALogP 4.52, HBA 7, HBD 1, PSA 101.31, QED 0.3
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1cc2c(s1)-c1ccccc1SC2
InChIKey: XEUGALJOTHLSFT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.91, ALogP 5.6, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCC4)nn3)cc2)c(C)c1
InChIKey: UPOFFZVCEJWCGP-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 436.58, ALogP 4.86, HBA 5, HBD 1, PSA 75.19, QED 0.62