lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1
InChIKey: UWSHSBDYRLYTAY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.43, ALogP 4.86, HBA 3, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): CCCNC(=O)C[S+]([O-])Cc1nc(-c2ccccc2C)oc1C
InChIKey: RGAVCEADSUBNCH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.44, ALogP 2.73, HBA 4, HBD 1, PSA 78.19, QED 0.79
Compound (SMILES): Cc1nc2cc(NC(=O)CCS(=O)(=O)c3ccccc3)ccc2s1
InChIKey: XWQDJBFHWSEIFV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.46, ALogP 3.41, HBA 5, HBD 1, PSA 76.13, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccco1
InChIKey: HBXJOSUNFKXJOK-HWKANZROSA-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 242.23, ALogP 2.9, HBA 4, HBD 0, PSA 48.67, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1Cl
InChIKey: WAAXXGXPFIEQSV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.82, ALogP 3.87, HBA 4, HBD 0, PSA 59.92, QED 0.72
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: AUSZFLYGOZZSSW-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 359.45, ALogP 2.9, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): C=C(C)CN=C(S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIKey: ZRHPKEGXSHVMST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.49, ALogP 2.43, HBA 4, HBD 3, PSA 82.92, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3)nn2C)cc1Cl
InChIKey: MQOGXOGQVMRWEM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.81, ALogP 4.69, HBA 3, HBD 2, PSA 58.95, QED 0.73
Compound (SMILES): COc1ccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1
InChIKey: SJWYAHWENOTABD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.53, ALogP 2.05, HBA 9, HBD 0, PSA 108.67, QED 0.48
Compound (SMILES): Brc1ccc2nc(CSc3nc[nH]n3)cn2c1
InChIKey: XVYCTPHYYKIFIP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.18, ALogP 2.51, HBA 5, HBD 1, PSA 58.87, QED 0.76
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nc(N)cc(N)n1
InChIKey: UZNQPMOFAJHIET-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.41, ALogP 1.52, HBA 6, HBD 2, PSA 98.13, QED 0.65
Compound (SMILES): CCOc1cc(Br)ccc1S(=O)(=O)N1CC(C)OC(C)C1
InChIKey: SMBZALNWEANWTM-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 378.29, ALogP 2.65, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): CCN(CC)C(=S)SCC(=O)c1c(C)[nH]c2ccccc12
InChIKey: DEKNGTYNYQKWRH-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71485 nM (pChEMBL 4.145999908447266)
Descriptors: MW 320.48, ALogP 4.02, HBA 3, HBD 1, PSA 36.1, QED 0.67
Compound (SMILES): CCN(CC)C(=S)SCC(=O)c1c(C)[nH]c2ccccc12
InChIKey: DEKNGTYNYQKWRH-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71485 nM (pChEMBL 4.145999908447266)
Descriptors: MW 320.48, ALogP 4.02, HBA 3, HBD 1, PSA 36.1, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)CCc2nnc3n(CC(C)C)c(=O)c4ccccc4n23)c1
InChIKey: HRKLPAWHOKWYJH-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 419.49, ALogP 3.28, HBA 7, HBD 1, PSA 90.52, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1Cl
InChIKey: MODZSNHJBZFZPI-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 459.9, ALogP 5.62, HBA 6, HBD 1, PSA 64.11, QED 0.38
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1
InChIKey: KJPOTPPOANOCDB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.49, ALogP 2.81, HBA 8, HBD 1, PSA 102.66, QED 0.59
Compound (SMILES): CCOC(=O)OCC1OC(C#Cc2ccc(C(C)(C)C)cc2)C=CC1OC(=O)OCC
InChIKey: OHVPPIHKHZMNOX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.5, ALogP 4.37, HBA 7, HBD 0, PSA 80.29, QED 0.39
Compound (SMILES): CCCCC(=O)Nc1ccc(OCc2cc(=O)n3c(C)csc3n2)cc1
InChIKey: VSNFLPZFKZUPNS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.46, ALogP 3.77, HBA 6, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): COc1cc(NC(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1
InChIKey: MMFDJQLFBPWFON-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 435.5, ALogP 1.78, HBA 7, HBD 2, PSA 106.2, QED 0.65
Compound (SMILES): c1ccc2c(Nc3ccncc3)nc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: IGCGUEWRPBJQQD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.36, ALogP 4.16, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): COc1cc(NC(=O)C(OC(=O)CNC(=O)c2ccccc2)c2ccccc2)c(OC)cc1Cl
InChIKey: GHDXTFIYGCUPRG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 482.92, ALogP 4.01, HBA 6, HBD 2, PSA 102.96, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3sccc32)c1
InChIKey: QXOOBLJGRWSYFB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 492.56, ALogP 2.23, HBA 8, HBD 2, PSA 111.43, QED 0.37
Compound (SMILES): NCCCC(N)CC(=O)NC1CNC(=O)C(C2CC(O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)C(CO)NC(=O)C(CO)NC1=O
InChIKey: GXFAIFRPOKBQRV-QPEQYQDCSA-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 685.7, ALogP -8.88, HBA 15, HBD 15, PSA 392.86, QED 0.09
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(CS(=O)(=O)Cc3ccc(F)cc3)o2)cc1
InChIKey: OLMRAVQJJCVLDW-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 401.46, ALogP 3.77, HBA 4, HBD 1, PSA 76.38, QED 0.65
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc(-n2c(=O)c(O)nc3ccccc32)cc1
InChIKey: BVBURHKKLMNICB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.46, ALogP 2.31, HBA 6, HBD 2, PSA 87.46, QED 0.7
Compound (SMILES): COc1cccc2c1ncc1c(-c3ccc(C)cc3)nn(-c3ccc(F)cc3)c12
InChIKey: TZRJJTPQINVGPG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 383.43, ALogP 5.7, HBA 4, HBD 0, PSA 39.94, QED 0.4
Compound (SMILES): COc1cccc(C2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)c1
InChIKey: NBZPPJQYGIWMNQ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK): probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1868, 2114, 1379 ]
Measurement: Potency = 37547.1 nM (pChEMBL 4.420000076293945)
Descriptors: MW 416.48, ALogP 4.59, HBA 7, HBD 2, PSA 88.75, QED 0.65
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)N3CCC(C(N)=O)CC3)C2)c1
InChIKey: CFELAXJHHUBQJI-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 439.53, ALogP 0.83, HBA 6, HBD 1, PSA 119.24, QED 0.7
Compound (SMILES): C=C(C)C1CCC(C)=CC1c1c(OC)cc(C)cc1OC
InChIKey: ICHJMVMWPKLUKT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.42, ALogP 5.03, HBA 2, HBD 0, PSA 18.46, QED 0.72
Compound (SMILES): Cc1ccc(CN2COc3c(Cl)cc4c(-c5ccccc5)cc(=O)oc4c3C2)cc1
InChIKey: JRQDXWXEKXZPOO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.89, ALogP 5.77, HBA 4, HBD 0, PSA 42.68, QED 0.4
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3ccccc3F)c2c1
InChIKey: QUGUMYOUOKFFBH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.38, ALogP 4.65, HBA 5, HBD 1, PSA 63.84, QED 0.58
Compound (SMILES): O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)NCCc1ccc(Cl)cc1
InChIKey: RCXUYSZHBUUFEL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.34, ALogP 4.73, HBA 4, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): Cc1ccc(CSc2ncc(Cl)c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: JXTAYZJWGRBAPJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 477.01, ALogP 3.35, HBA 6, HBD 2, PSA 115.04, QED 0.38
Compound (SMILES): COCCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(sc3ccccc32)c1=O
InChIKey: SCWBSVQDHICJMA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 457.55, ALogP 4.52, HBA 7, HBD 1, PSA 73.22, QED 0.24
Compound (SMILES): COc1ccc(OC)c(NC(=O)[C@H](Cc2ccccc2)N2Cc3ccccc3C2=O)c1
InChIKey: KUUZKXSTCXZEBP-QFIPXVFZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 416.48, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCc2cc3cc(C)c(C)cc3[nH]c2=O)c(C)c1
InChIKey: QNGSVJCDUFSMRU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.53, ALogP 3.59, HBA 3, HBD 2, PSA 79.03, QED 0.69
Compound (SMILES): Nc1nnc(SCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: NUUKTLHMEVQTTQ-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 354.37, ALogP 0.58, HBA 9, HBD 3, PSA 153.14, QED 0.4
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: PJGNUYDLAAAWLR-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  564 nM (pChEMBL 6.249000072479248)
Descriptors: MW 386.45, ALogP 3.07, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): O=C(NCCc1ccccc1Cl)C1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1
InChIKey: XDCHZUVGNQVXEX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.9, ALogP 4.88, HBA 4, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): Cc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)c(C)c1
InChIKey: AGFMAQHVVNYCBA-MDZDMXLPSA-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 597.18, ALogP 5.48, HBA 6, HBD 0, PSA 86.96, QED 0.37
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(CC(=O)OC)C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/CC(=O)OC)OC(=O)N2C1=O
InChIKey: KXYYVTVKRUNJAU-YSOZXZRQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.45, ALogP 0.2, HBA 10, HBD 0, PSA 148.95, QED 0.31
Compound (SMILES): Cc1cc2nc(-c3ccc(OCc4ccccc4Cl)cc3)cc(C(F)(F)F)n2n1
InChIKey: YYLYRLBQTRMGQZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 417.82, ALogP 5.96, HBA 4, HBD 0, PSA 39.42, QED 0.41
Compound (SMILES): CCc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc(C)cc3)c2N)cc1
InChIKey: OPTLPRUYOBFBIP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.46, ALogP 2.3, HBA 6, HBD 3, PSA 114.93, QED 0.57
Compound (SMILES): CN1CCc2c(sc(NC(=O)Cc3ccccc3)c2C#N)C1.Cl
InChIKey: WHOPPDCRGIMQOO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.41, ALogP 2.79, HBA 4, HBD 1, PSA 56.13, QED 0.95
Compound (SMILES): CCCCc1nc2c(c3c1C[C@H](C)OC3)CN(C(=O)c1ccco1)CC2
InChIKey: MFMHDVGEJIJQIY-AWEZNQCLSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.45, ALogP 3.68, HBA 4, HBD 0, PSA 55.57, QED 0.84
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2ncnc3onc(C)c23)C1
InChIKey: IKIXMAFVYPIDST-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.39, ALogP 2.01, HBA 6, HBD 0, PSA 75.36, QED 0.86
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N1CCC(C)CC1
InChIKey: LWDKOWBFDPRJGL-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 342.4, ALogP 3.07, HBA 5, HBD 0, PSA 72.64, QED 0.8
Compound (SMILES): O=C(CSc1nccn1C1CCCC1)Nc1cccc(F)c1
InChIKey: ZEPMFRGMFWCMJZ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.4, ALogP 3.87, HBA 4, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): CCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OC)CCC3)cc1
InChIKey: RNFMHSFMNYVPQS-FMIVXFBMSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.46, ALogP 4.07, HBA 5, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): CC1CCCC(C)N1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: LJEYMQNAZGXVJX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 405.45, ALogP 2.38, HBA 7, HBD 0, PSA 102.22, QED 0.42
Compound (SMILES): COCCN(C(=O)CSc1cc(C)c2ccccc2n1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: JNUQHOBWMSHXPI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 471.58, ALogP 2.4, HBA 8, HBD 2, PSA 123.31, QED 0.46
Compound (SMILES): CCc1c(CN2CCN(c3cccc(C)c3)C(C)C2)csc1C
InChIKey: MMCWLAUYJWFLFH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.53, ALogP 4.64, HBA 3, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: WSLTYZVXORBNLB-SXOMAYOGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 508.45, ALogP 5.68, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: DEQITUUQPICUMR-MCESOPIDSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCn3cccc3C2c2ccc(F)c(F)c2)cc1
InChIKey: GHVPRAMEYWHTQJ-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 416.45, ALogP 3.76, HBA 4, HBD 0, PSA 59.38, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)c1
InChIKey: KIGBRVKLNRLDGQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 456.61, ALogP 2.88, HBA 7, HBD 1, PSA 76.46, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(SC)nn(CC(=O)Nc3cccc(C)c3C)c2N)cc1
InChIKey: QKRLWFFADHQBAZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.58, ALogP 3.28, HBA 8, HBD 2, PSA 116.31, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)CN1C(=O)CC(c2ccc(C)c(C)c2)=Nc2ccccc21
InChIKey: ZNHKHPQHPINTLR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.5, ALogP 4.81, HBA 4, HBD 1, PSA 71, QED 0.64
Compound (SMILES): CCCn1c(C)nc2c(NC3CCN(Cc4ccccc4)C3)nc(C)nc21
InChIKey: GIPNSVSVVZFASK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.5, ALogP 3.54, HBA 6, HBD 1, PSA 58.87, QED 0.72
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc(-n2c(C)cc3c2CCCC3)cc1
InChIKey: HVQIOUZHFPJRMM-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 358.49, ALogP 4.9, HBA 2, HBD 1, PSA 34.03, QED 0.71
Compound (SMILES): CCOc1ccc(C2=C(C(C)=O)Sc3nnc(C)n3N2C(C)=O)cc1
InChIKey: NSTFWSRQFHWBEF-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 358.42, ALogP 2.53, HBA 7, HBD 0, PSA 77.32, QED 0.84
Compound (SMILES): CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCc4ccccc4)c(=O)c3c2)cc1
InChIKey: RYBSVIWRRWIZPC-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 489.6, ALogP 4.42, HBA 4, HBD 3, PSA 108.13, QED 0.34
Compound (SMILES): C=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C
InChIKey: YSGTUODINYYFMP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.42, ALogP 2.32, HBA 5, HBD 0, PSA 76.45, QED 0.61
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2cccc(Br)c2)CC1.Cl
InChIKey: KIXAZGZXBDFELC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 56783 nM (pChEMBL 4.25)
Descriptors: MW 459.38, ALogP 4.37, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: WXTOAZQBWHSIQN-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 241.25, ALogP 2.64, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): C[C@]12C[C@H](O)C3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIKey: OMFXVFTZEKFJBZ-KRGAXNBZSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 346.47, ALogP 2.67, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccc(C)cc3n2)cc1
InChIKey: DLXOTGCBJHRJEK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 491.6, ALogP 3.94, HBA 9, HBD 0, PSA 89.16, QED 0.38
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)cc1
InChIKey: OHQVLAQELJUSCJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.56, ALogP 3.67, HBA 5, HBD 2, PSA 92.34, QED 0.67
Compound (SMILES): COc1ccc(N2C(=O)CS(=O)(=O)C23C(=O)N(Cc2ccccc2)c2ccccc23)cc1
InChIKey: ARDAVSBJXZDSOV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.5, ALogP 2.86, HBA 5, HBD 0, PSA 83.99, QED 0.61
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1
InChIKey: FZJPTXLGNIHPNQ-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 462.51, ALogP 2.45, HBA 6, HBD 2, PSA 120.76, QED 0.61
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1OCC
InChIKey: UWIZTKLUBGLIOJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 476.6, ALogP 2.79, HBA 6, HBD 1, PSA 94.17, QED 0.57
Compound (SMILES): CCN(CC)S(=O)(=O)c1nnc(NC(=O)COc2ccc(C)cc2)s1
InChIKey: CTXJCTFZRDUNTE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 384.48, ALogP 1.89, HBA 7, HBD 1, PSA 101.49, QED 0.7
Compound (SMILES): O=C(NCCS(=O)(=O)NC1CCCCC1)c1ccccc1
InChIKey: FETPEKUYTBVEOE-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 310.42, ALogP 1.67, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): Fc1ccc(Nc2nc(-c3ccoc3)nc3ccccc23)cc1
InChIKey: DNALVIRHKSVJHJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.31, ALogP 4.77, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)c1cc2ccccn2n1
InChIKey: ZGJMNWNWYYELAP-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.21, ALogP 3.04, HBA 4, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): COc1cccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3c(C(=O)Nc4ccccc4)cnn32)c1OC
InChIKey: XCNZHRGMWZSIBC-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 544.01, ALogP 5.73, HBA 7, HBD 3, PSA 106.51, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3sc(C)nc3-c3ccc(F)cc3)CC2)c(C)c1
InChIKey: WZSAUXRUBJOBMG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 487.62, ALogP 3.95, HBA 5, HBD 0, PSA 70.58, QED 0.55