lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CN2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccc(O)cc2)cc1
InChIKey: AQTYXQZEWVQHRN-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 411.46, ALogP 4.86, HBA 4, HBD 1, PSA 70.75, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CCn2cnnn2)cc1
InChIKey: SERDTYOMSIOURU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.26, ALogP 0.71, HBA 6, HBD 1, PSA 81.93, QED 0.84
Compound (SMILES): COC1=CC(=O)O[C@@H](/C=C\c2ccccc2)C1
InChIKey: XEAQIWGXBXCYFX-KRZKBDHCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 230.26, ALogP 2.55, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): CCOc1ccc(OCCOC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: HYDQANSZFQAEJF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.27, ALogP 3.74, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): CCOc1ccc(NC(=O)N2CC(C)OC(C)C2)cc1
InChIKey: OBUPOENEJLARDK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 278.35, ALogP 2.73, HBA 3, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)NCc1ccc(F)cc1
InChIKey: DLMDULGPJNFMQG-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 384.36, ALogP 3.04, HBA 6, HBD 1, PSA 82.82, QED 0.67
Compound (SMILES): CC(C)Cn1c(=O)c2ccccc2n2c(-c3ccc(Br)cc3)nnc12
InChIKey: NPPNLVKIZHIXBA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 397.28, ALogP 4.13, HBA 5, HBD 0, PSA 52.19, QED 0.52
Compound (SMILES): Cc1ccsc1C(=O)NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: QBVUOEPIRFCLAB-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 421.53, ALogP 2.99, HBA 6, HBD 3, PSA 104.37, QED 0.55
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)Nc1ccc(F)cc1
InChIKey: SFSSCGPCKUMHBS-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 487.44, ALogP 3.46, HBA 8, HBD 1, PSA 104.7, QED 0.41
Compound (SMILES): CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN2C1=O
InChIKey: NZQQNXZTXOFCQT-NGCWJHASSA-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 606.81, ALogP 2.9, HBA 5, HBD 2, PSA 109.06, QED 0.4
Compound (SMILES): COC(=O)c1c(NC(=O)c2nc(SCc3ccc(F)cc3)ncc2Cl)sc2c1CCCC2
InChIKey: KFTLUNPQVIKQAZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 492, ALogP 5.54, HBA 7, HBD 1, PSA 81.18, QED 0.28
Compound (SMILES): Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)CCc4ccccc4)c3)nc2s1
InChIKey: IUNOOOHJDQAACY-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 448.5, ALogP 3.39, HBA 8, HBD 1, PSA 102.66, QED 0.43
Compound (SMILES): COc1ccccc1CCNC(=O)Cc1c(C)c2c(O)cc(C)cc2oc1=O
InChIKey: XORTZUBXCDXGAG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.43, ALogP 3.03, HBA 5, HBD 2, PSA 88.77, QED 0.64
Compound (SMILES): O=S(=O)(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccccc1
InChIKey: KMBVVBWICBOMHY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.94, ALogP 4.93, HBA 6, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(Cc2nc3ccccc3[nH]2)cc1)C(C)C
InChIKey: GDVBNPMONWFRLR-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 378.52, ALogP 4, HBA 3, HBD 2, PSA 61.02, QED 0.62
Compound (SMILES): Cc1c(Cl)cccc1-n1nc(C)c2c(C(=O)NCc3ccccc3)cc(C3CC3)nc21
InChIKey: QVZPCAWKNIILGO-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 430.94, ALogP 5.5, HBA 4, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccccc1
InChIKey: BYVCVVRYJBYXLS-FXAWDEMLSA-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 350.46, ALogP 3.03, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)C(=O)O
InChIKey: BAQMYDQNMFBZNA-OPDFLTKYSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.49, ALogP 0.41, HBA 5, HBD 5, PSA 133.55, QED 0.26
Compound (SMILES): Cc1ccccc1Nc1c(-c2cccnc2)nc2ccc(Cl)cn12
InChIKey: HWMFKHQUOUFIRP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.81, ALogP 5.1, HBA 4, HBD 1, PSA 42.22, QED 0.57
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1S(=O)(=O)N(CC)CC
InChIKey: GUXTVSBMVVKUCM-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 476.6, ALogP 3.93, HBA 6, HBD 1, PSA 94.17, QED 0.53
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cn(CC(O)CN(CC(C)C)CC(C)C)c3ccccc23)cc1OC
InChIKey: RTSQRIZVMPEGSS-ACCUITESSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 492.66, ALogP 5.53, HBA 6, HBD 1, PSA 63.93, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccc(C)cc2)Cc2ccco2)cc1Cl
InChIKey: ABWSZOSQZJXYQN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 541.03, ALogP 4.9, HBA 8, HBD 1, PSA 114.63, QED 0.3
Compound (SMILES): CS(=O)(=O)/C(C#N)=C/c1ccc[nH]1
InChIKey: WPZGDMHEBVYNLZ-VMPITWQZSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50: Purified enzyme. (Class of assay: confirmatory) [Related pubchem assays: 2143 (Summary AID (PME-1 inhibitors)), 2130 (PME-1 inhibitors in singlate), 2174 (LYPLA1 inhibitors in singlate), 2177 (LYPLA2 inhibitors in singlate), 2171 (PME-1 inhibitors in triplicate), 2291 (PME-1 inhibitors in singlate), 2233 (LYPLA1 inhibitors in triplicate), 2232 (LYPLA2 inhibitors in triplicate)]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 196.23, ALogP 0.92, HBA 3, HBD 1, PSA 73.72, QED 0.71
Compound (SMILES): Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)NCCc1ccccc1
InChIKey: PXQSFOIWHYSXEF-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 412.54, ALogP 4.61, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1
InChIKey: OJCKRNPLOZHAOU-ZMFGNWPESA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 489.65, ALogP 4.64, HBA 6, HBD 3, PSA 127.85, QED 0.48
Compound (SMILES): COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(c5cccc(Cl)c5)CC4)o3)o2)cc1
InChIKey: YPDVATCVOMUNOS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.95, ALogP 5.37, HBA 8, HBD 0, PSA 87.9, QED 0.34
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCO
InChIKey: LJQYJJXKSQTHQN-XHDPSFHLSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.36, ALogP 1.83, HBA 4, HBD 2, PSA 78.87, QED 0.8
Compound (SMILES): COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HUAIDPQKNJTJQT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 474.58, ALogP 4.16, HBA 6, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): CCOc1ccccc1CN(CCc1ccc2c(c1)OCO2)Cc1ccc(CC)cc1
InChIKey: MTCRYMSDSDRMDO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.55, ALogP 5.62, HBA 4, HBD 0, PSA 30.93, QED 0.43
Compound (SMILES): CC1(C)S[C@H]2[C@@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-BPSLWTDRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CCc1ccc(C(=O)C(C)OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: DBSMSOUBHWBVPR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 398.42, ALogP 0.81, HBA 9, HBD 0, PSA 105.19, QED 0.45
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccc(C)cc3OC)o2)cc1
InChIKey: BVRLTJZNGJYTCO-XMHGGMMESA-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 430.46, ALogP 4.99, HBA 6, HBD 1, PSA 101.56, QED 0.32
Compound (SMILES): N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCCCCC1
InChIKey: KXUIXACAHHVACW-JXMROGBWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.36, ALogP 4.24, HBA 4, HBD 0, PSA 53.06, QED 0.85
Compound (SMILES): CCC(C)N1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: OJYCYEBYXSXUJZ-NBFOKTCDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.39, ALogP 2.06, HBA 2, HBD 1, PSA 56.41, QED 0.92
Compound (SMILES): Cc1cccc(NC(c2cccc(F)c2)c2ccc3ccc(C)nc3c2O)n1
InChIKey: GVZQVZRICYOVPZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.43, ALogP 5.29, HBA 4, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(-c3cccc(F)c3)o2)N1O
InChIKey: HDMORZDGVFJPLF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.31, ALogP 4.04, HBA 4, HBD 2, PSA 65.71, QED 0.7
Compound (SMILES): CC(C)(C)[C@H]1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1
InChIKey: PPWFLBHVXYPCNB-VXKWHMMOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.61, ALogP 6.06, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)NCc2ccccc2)C3=C1
InChIKey: GEDNRUWKUDVUQE-HXWCQALGSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 607.66, ALogP 4.01, HBA 8, HBD 1, PSA 114.48, QED 0.32
Compound (SMILES): CC(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NC4CCCCC4)C(=O)N23)cc1
InChIKey: SKYSODUAJVMVNL-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 531.68, ALogP 4.98, HBA 6, HBD 2, PSA 103.23, QED 0.53
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(Nc3ccccc3)nc2n1Cc1cccs1
InChIKey: TVRSESIXTBIQCB-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.48, ALogP 4.85, HBA 7, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1
InChIKey: MTSIZMIECCHAJN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.41, ALogP 2.38, HBA 7, HBD 3, PSA 139.83, QED 0.3
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cc2oc1=O
InChIKey: DZAZCLWPNXRFFM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.48, ALogP 3.43, HBA 5, HBD 1, PSA 97.05, QED 0.62
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3nc(N4CCCCC4)sc3c2)cc1OC
InChIKey: WUSLECJBFMIRRY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 425.55, ALogP 4.28, HBA 6, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OCC
InChIKey: PRYKQPZCMCRGHX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 487.58, ALogP 3.79, HBA 7, HBD 1, PSA 117.96, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc3[nH]c(O)nc3c2)ccc1Cl
InChIKey: IJKSNMGWYLLQJJ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 424.82, ALogP 1.36, HBA 7, HBD 4, PSA 164.47, QED 0.45
Compound (SMILES): COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2
InChIKey: UEPFPAFNIDDTES-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.5, ALogP 3.61, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): c1ccc(-c2nc(-c3cccc4ccccc34)c(Nc3ccc4ccccc4c3)o2)cc1
InChIKey: DHYUVCMZFHPLMK-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 412.49, ALogP 8.06, HBA 3, HBD 1, PSA 38.06, QED 0.32
Compound (SMILES): CC(Oc1ccc(Br)cc1)C(=O)Nc1nnc(C2CC2)s1
InChIKey: PXRALCLQRGMSPG-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 368.26, ALogP 3.58, HBA 5, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)c2c1S(=O)(=O)N1CCCCC1
InChIKey: RSMZJTQSUKCPGZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 533.65, ALogP 2.43, HBA 8, HBD 0, PSA 95.82, QED 0.5
Compound (SMILES): CN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2ccc3c(c2)OCO3)CC1
InChIKey: NKHIDBDXDRXYCY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 482.4, ALogP 2.44, HBA 6, HBD 1, PSA 71.11, QED 0.68
Compound (SMILES): OC[C@@H]1[C@@H](c2ccc(F)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1
InChIKey: UEMBFYWRIVQGDO-NHCUHLMSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.4, ALogP 4.33, HBA 3, HBD 1, PSA 35.83, QED 0.75
Compound (SMILES): C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]3CC[C@](O)(C(=O)CO)[C@]3(C)CC(=O)[C@@H]12
InChIKey: XOFYZVNMUHMLCC-QTVBWEJTSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.43, ALogP 1.77, HBA 5, HBD 2, PSA 91.67, QED 0.78
Compound (SMILES): O=c1cnc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: DCBCFMQUCOQZJN-CYBMUJFWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.36, ALogP 2.11, HBA 7, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S+]2[O-]
InChIKey: GMZPNOBJMFHFLB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 484.62, ALogP 5.63, HBA 3, HBD 1, PSA 72.47, QED 0.36
Compound (SMILES): O=C(CCC1CCCCC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: CRPMDUDBODAOHE-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 384.44, ALogP 4.84, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): COc1ccc2c(C)c(CCC(=O)NCc3ccc(OC)c(OC)c3)c(=O)oc2c1
InChIKey: SYNONSWOKGNNEW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.45, ALogP 3.38, HBA 6, HBD 1, PSA 87, QED 0.57
Compound (SMILES): COc1ccc(C2Nc3cccc(OC)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: PZGHVCQOJKBJHG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 537.62, ALogP 6.01, HBA 6, HBD 2, PSA 89.13, QED 0.27
Compound (SMILES): CCCC(=O)OC1=C(C(C)=O)N(Cc2ccccc2)S(=O)(=O)c2ccccc21
InChIKey: PKWBKOLRVXZPSU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.47, ALogP 3.49, HBA 5, HBD 0, PSA 80.75, QED 0.69
Compound (SMILES): Cl.N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCc1ccc(Cl)c(Cl)c1
InChIKey: LPHAOBPPRPXQLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.65, ALogP 1.85, HBA 5, HBD 4, PSA 145.3, QED 0.46
Compound (SMILES): Fc1ccc(Cn2c(-c3cccc(Br)c3)nc3ccccc32)cc1
InChIKey: DUBFPJBJSZXBPG-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 381.25, ALogP 5.65, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): Cc1cc2n(n1)CCCN2C(=O)Nc1ccccc1C(F)(F)F
InChIKey: MTTQWDSTNBYPML-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 324.31, ALogP 3.65, HBA 3, HBD 1, PSA 50.16, QED 0.87
Compound (SMILES): CCOc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1
InChIKey: OUUNDVHWEXTTHB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.56, ALogP 3.9, HBA 6, HBD 0, PSA 44.73, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C(C)Sc1nc2c(c(=O)[nH]1)CCCC2
InChIKey: SRWHJQXVPCQBSQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.9, ALogP 3.43, HBA 5, HBD 2, PSA 84.08, QED 0.6
Compound (SMILES): CCNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1
InChIKey: CMXBYQVTDDFIRZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.45, ALogP 0.15, HBA 5, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): CCOc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CSCc2ccc(F)cc2)c1
InChIKey: IZJKAWZOZCXRAP-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 474.6, ALogP 6.11, HBA 3, HBD 1, PSA 45.33, QED 0.35
Compound (SMILES): COC(=O)[C@H]1[C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@H]1O
InChIKey: BLGXFZZNTVWLAY-RWULDMNWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CS(=O)(=O)CC(=O)NCCCN1CCOCC1
InChIKey: BWCKMDLVQYLRTJ-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 455.96, ALogP 2.06, HBA 7, HBD 1, PSA 101.74, QED 0.58
Compound (SMILES): C=CCC1(O)C=CCC2C3C4C(OC(C)(C)C)C2C1C34
InChIKey: VYCVHKJEURGJOS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.4, ALogP 3.18, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): CC(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1
InChIKey: ZTSAKQNRIDNYQL-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 329.45, ALogP 0.7, HBA 6, HBD 0, PSA 70.58, QED 0.74
Compound (SMILES): CCCn1c(C)nc2c(NCCCCN(C)C)nc(C)nc21
InChIKey: QBQILITZKZACEH-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 304.44, ALogP 2.61, HBA 6, HBD 1, PSA 58.87, QED 0.76
Compound (SMILES): COc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC
InChIKey: BAPYSLMQUITPOO-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 396.38, ALogP 2.48, HBA 9, HBD 1, PSA 126.23, QED 0.41
Compound (SMILES): C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@@]14C.CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@@]14C
InChIKey: VJKUPQSHOVKBCO-VRLIEVQQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 602.59
Compound (SMILES): O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: SFJVUCZAUUEEOG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.4, ALogP 5.04, HBA 4, HBD 1, PSA 72.2, QED 0.64
Compound (SMILES): O=C(Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccccc21)NCc1ccc(Cl)cc1
InChIKey: ULCCJMCOJKLQIW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 482.97, ALogP 4.88, HBA 5, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): Fc1cccc(CNc2ncnc3ccc(-c4ccccc4Cl)cc23)c1
InChIKey: PCUFEAZRWQZSOW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.82, ALogP 5.7, HBA 3, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): Cc1cccn2cc(-c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)nc12
InChIKey: CIRGAQHCUJTAES-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 159.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.49, ALogP 3.11, HBA 5, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): CCCOc1ccc(CN(CCC#N)C(=S)NC(=O)c2ccccc2)cc1
InChIKey: RKWQBNIOSHLFPE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 381.5, ALogP 3.91, HBA 4, HBD 1, PSA 65.36, QED 0.7
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)N3CCCCCC3)c(C)c2c1
InChIKey: OAWYTRJPZCXJJG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 392.52, ALogP 3.79, HBA 4, HBD 0, PSA 70.83, QED 0.78
Compound (SMILES): COC(=O)c1ccc(CSc2ccc3nnc(-c4ccccc4)n3n2)o1
InChIKey: LEXZLWRUNKRDDR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 366.4, ALogP 3.46, HBA 8, HBD 0, PSA 82.52, QED 0.39
Compound (SMILES): COCCN(CCOC)C(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: YPVCTFJIJDYNFC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.42, ALogP 1.64, HBA 7, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): c1ccc(Cn2nnc3c(Nc4ccc5c(c4)OCO5)nc(C4CC4)nc32)cc1
InChIKey: WQMBCEUGNPKFOV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 386.42, ALogP 3.62, HBA 8, HBD 1, PSA 86.98, QED 0.56
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cccc(Cl)c1
InChIKey: ZFJQSQJXZOOUMX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 275.69, ALogP 3.32, HBA 3, HBD 1, PSA 47.56, QED 0.91