lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)Nc1nc2c(s1)CCCC2
InChIKey: WKMASOOEHZRIAK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.37, ALogP 2.95, HBA 6, HBD 1, PSA 94.36, QED 0.67
Compound (SMILES): CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)c(Cl)c1)CCN(C(C)=O)C3
InChIKey: CNKOVHQDUXJFBK-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 433.99, ALogP 4.43, HBA 6, HBD 0, PSA 55.2, QED 0.45
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSc2nc3ccccc3nc2Cc2ccc(F)cc2)c1
InChIKey: DHQSGLBDQYAXKN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 5.29, HBA 5, HBD 1, PSA 71.95, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3(N4CCOCC4)CCCCC3)CC2)cc1
InChIKey: KSIQMMIVMJGREP-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 478.66, ALogP 1.45, HBA 6, HBD 1, PSA 82.19, QED 0.64
Compound (SMILES): O=C(Oc1ccccc1)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: VAIZKLUIVOWZJQ-NRFANRHFSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.44, ALogP 4.18, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC(=O)N([C@H](COCc3ccc(Cl)cc3)Cc3ccccc3)CC2)cc1
InChIKey: HGOMXCIWNORACJ-LJAQVGFWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 533.11, ALogP 6.14, HBA 3, HBD 0, PSA 49.85, QED 0.35
Compound (SMILES): COc1cccc(CNC(=O)C(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)c1
InChIKey: NTBXWMCEJRRKMQ-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 441.48, ALogP 1.23, HBA 7, HBD 2, PSA 98.36, QED 0.62
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(-c2cc(F)ccc2F)o1
InChIKey: QSVJKTIWOLSLAA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 2 (S1P2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 = 16920 nM (pChEMBL 4.769999980926514)
Descriptors: MW 327.33, ALogP 5.09, HBA 2, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)Nc4ccccc4)cc32)cc1
InChIKey: RLUWERMSGYFDQX-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 481.53, ALogP 2.54, HBA 6, HBD 2, PSA 114.04, QED 0.51
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1C
InChIKey: YSZKEIIARXYMNP-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 486.57, ALogP 2.59, HBA 8, HBD 0, PSA 96.3, QED 0.34
Compound (SMILES): Cc1ccc(OC(=O)c2snnc2C)cc1C
InChIKey: ZLGWNFMHYGPHAI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.31, ALogP 2.68, HBA 5, HBD 0, PSA 52.08, QED 0.61
Compound (SMILES): COc1cc2c(=O)c(C(=O)c3ccc(C)c(C)c3)cn(Cc3ccc(F)cc3)c2cc1OC
InChIKey: RYGAVWZRGXQDSW-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 445.49, ALogP 5.05, HBA 5, HBD 0, PSA 57.53, QED 0.39
Compound (SMILES): O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1cccc(C(F)(F)F)c1
InChIKey: AOOLOQCDEUWXIT-SFHVURJKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.48, ALogP 4.21, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc(C)c(C)c3)no2)cc1
InChIKey: OBOIGDXCGGWOCQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.36, ALogP 4.22, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)Nc3ccc4c(c3)OCCO4)cnn2-c2ccc(F)cc2F)CC1
InChIKey: UVDUCJQQERIOJA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 540.57, ALogP 5.29, HBA 7, HBD 1, PSA 94.92, QED 0.48
Compound (SMILES): CCOc1ccc(CNS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1OC
InChIKey: NENARFOPHOALAF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 409.49, ALogP 1.95, HBA 8, HBD 1, PSA 99, QED 0.64
Compound (SMILES): CC1CCc2sc(C(=O)NC3CCCCC3)cc2C1
InChIKey: JRZURHWEHUDHMQ-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 277.43, ALogP 3.94, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1
InChIKey: ILEQQJSAMBYGSJ-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 408.85, ALogP 4.5, HBA 7, HBD 1, PSA 82.18, QED 0.51
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: RLXSTKMJOKYINQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 576.67, ALogP 4.79, HBA 6, HBD 1, PSA 76.34, QED 0.29
Compound (SMILES): COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3.Cl
InChIKey: IBNAJETZECTKHN-DYWKTHLTSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 257.38, ALogP 3.04, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): COc1ccc(Cn2c(C(=O)O)c(CNCCc3ccco3)c3ccc(OC)cc32)cc1
InChIKey: YDJGSRUTXAXUGT-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 434.49, ALogP 4.33, HBA 6, HBD 2, PSA 85.86, QED 0.36
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(Cc4cccs4)c3n2)CC1
InChIKey: MHQGYPZARZIPDM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.59, ALogP 3.21, HBA 9, HBD 0, PSA 72.08, QED 0.4
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: CCBYEGKYGHYJBT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.47, ALogP 5.52, HBA 3, HBD 2, PSA 67.01, QED 0.46
Compound (SMILES): COc1cccc(CNC(=O)Cn2c(SCC(=O)Nc3ccc(F)cc3)nc3ccccc32)c1
InChIKey: GUXBRDJSKMCQOX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.55, ALogP 4.23, HBA 6, HBD 2, PSA 85.25, QED 0.35
Compound (SMILES): Cc1ccc(C)c(-c2[nH]c3c(c2-c2c(-n4cccc4)n(C)c(=O)[nH]c2=O)c(=O)[nH]c(=O)n3C)c1
InChIKey: ATYIPMLYIYECJB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 458.48, ALogP 1.68, HBA 7, HBD 3, PSA 130.44, QED 0.38
Compound (SMILES): CCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)nc2s1
InChIKey: WBFYPIHKFULLBB-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 482.99, ALogP 5.54, HBA 7, HBD 1, PSA 85.59, QED 0.36
Compound (SMILES): COc1ccc(N(Cc2cc3cccc(C)c3nc2O)C(=O)c2cccc(Cl)c2)cc1
InChIKey: MNJNIWSZWCMXBU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.91, ALogP 5.76, HBA 4, HBD 1, PSA 62.66, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)c2c(-c3ccc(C)cc3)nnc3ccccc23)cc1Cl
InChIKey: RDALLORSZTYNGY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.87, ALogP 5.52, HBA 4, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)C[C@H]2C(=O)N(c3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: LLACZZKTXANOME-WIOPSUGQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.53, ALogP 4.22, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CCOc1ccc(C2CC(=O)c3c([nH]c(C(=O)OCc4ccccc4)c3C)C2)cc1
InChIKey: USHGNNSFSKIERA-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 403.48, ALogP 4.99, HBA 4, HBD 1, PSA 68.39, QED 0.59
Compound (SMILES): COc1ccc(CCNC(=O)C2(c3cccs3)CCOCC2)cc1
InChIKey: OSHLTARIBKQVPB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.46, ALogP 3.16, HBA 4, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CC(C)=CCC/C(C)=C/C=C/C1=CC2(C)CC1(C)C(/C=C(\C)CCC=C(C)C)CC2=O
InChIKey: XWYRFBXKAWNVEG-CQEKCHEHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.68, ALogP 8.86, HBA 1, HBD 0, PSA 17.07, QED 0.27
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1OC
InChIKey: NLCSAWDCXBHPNW-ISIQUDIPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.54, ALogP 2.4, HBA 6, HBD 1, PSA 72.8, QED 0.58
Compound (SMILES): COc1cc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc(OC)c1
InChIKey: NAURCZBOWCRDNX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.55, ALogP 2.82, HBA 8, HBD 1, PSA 120.08, QED 0.54
Compound (SMILES): COc1cc(C(=O)Nc2ccc3[nH]c(=O)sc3c2)cc(OC)c1OC
InChIKey: WBXOVQMIYIXVLR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.39, ALogP 2.87, HBA 6, HBD 2, PSA 89.65, QED 0.73
Compound (SMILES): COc1cc(-c2noc(C)c2/C=C/c2ccc(OC(C)=O)cc2)cc(OC)c1OC
InChIKey: NPYTVLMVRYJVQZ-DHZHZOJOSA-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 409.44, ALogP 4.77, HBA 7, HBD 0, PSA 80.02, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)N1CC2(CCN(C(=O)Oc3ccccc3)CC2)C1
InChIKey: SMQJEAGSFCHHHE-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 365.43, ALogP 3.82, HBA 3, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): COc1ccc(-c2cnc(-c3cccnc3)o2)cc1
InChIKey: LHPXYPROPRFEQE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): Cc1cc(=O)[nH]c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n12
InChIKey: IPWIKPOVUWPSLU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.8, ALogP 3.13, HBA 6, HBD 2, PSA 92.15, QED 0.64
Compound (SMILES): COc1cc(CN(CC2CCCO2)C(=O)c2ccccc2F)cc(OC)c1OC
InChIKey: VRVLNVVMGPXSIE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 403.45, ALogP 3.67, HBA 5, HBD 0, PSA 57.23, QED 0.67
Compound (SMILES): O=C(O)C1CC(=O)N(CCC23CC4CC(CC(C4)C2)C3)/C(=N/c2ccccc2)S1
InChIKey: QTFYNYVGCGUIDN-GYHWCHFESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.56, ALogP 4.7, HBA 4, HBD 1, PSA 69.97, QED 0.76
Compound (SMILES): Cn1c2cc(Br)sc2c2cnn(Cc3ccc(F)cc3F)c(=O)c21
InChIKey: VIEXGJORTCLTSL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 410.24, ALogP 4.04, HBA 5, HBD 0, PSA 39.82, QED 0.5
Compound (SMILES): CSc1ccccc1NC(=O)CN(C)C(=O)COc1cccc2cccnc12
InChIKey: AIEVEOAZRIRRNE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.48, ALogP 3.43, HBA 5, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NNC(=O)CNC(=O)c1ccc(OC(F)F)cc1
InChIKey: ZHZBUZSJLUFPKS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 421.4, ALogP 1.86, HBA 5, HBD 3, PSA 105.76, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
InChIKey: LFQJIVPPRFXMAC-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.41, ALogP 1.33, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): c1cncc(CNc2ncncc2-c2cccnc2)c1
InChIKey: DOYDGBXCIIEGAK-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 263.3, ALogP 2.55, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): COc1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1OC
InChIKey: KYCCHPVGIGIGCG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.37, ALogP 1.63, HBA 6, HBD 2, PSA 102.96, QED 0.76
Compound (SMILES): O=c1c2sc3ccccc3c2n(Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: LPGQUCGDJCOVDY-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 398.49, ALogP 4.47, HBA 5, HBD 0, PSA 44, QED 0.45
Compound (SMILES): CCc1ccc(NC(=O)c2cc3sc(Cl)cc3n2C)cc1
InChIKey: JYWJFHBWUVLAFC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.83, ALogP 4.71, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2)cc1Cl
InChIKey: WCQJOHBPPVCAJT-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 365.82, ALogP 4.53, HBA 6, HBD 1, PSA 64.86, QED 0.58
Compound (SMILES): CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c21
InChIKey: PYOGGPIPURXIFJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 532.38, ALogP 3.89, HBA 4, HBD 0, PSA 60.93, QED 0.6
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@@]23CC[C@H](C[C@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1
InChIKey: MWIASLNTAGRGGA-HRKISDNUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 554.78, ALogP 1.52, HBA 7, HBD 2, PSA 129.88, QED 0.47
Compound (SMILES): NC(=O)c1ccc(SCC(=O)OCC(=O)N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: IZPYLVPZCSZJSF-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 381.41, ALogP 1.34, HBA 7, HBD 1, PSA 132.84, QED 0.33
Compound (SMILES): COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)C(C)(C)Oc1ccc(Br)cc1
InChIKey: ABQMKUYPXNSQCI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.35, ALogP 6.06, HBA 5, HBD 1, PSA 73.59, QED 0.36
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3NC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIKey: OVHIYYCSRPHRHE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.47, ALogP 4.69, HBA 8, HBD 1, PSA 104.94, QED 0.4
Compound (SMILES): NC(=O)c1ccc[n+]([C@@H]2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(OP(=O)([O-])O)C3O)C(O)C2O)c1.[Na+]
InChIKey: JNUMDLCHLVUHFS-TVWLYHAISA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 743.41, ALogP -3.53, HBA 19, HBD 8, PSA 367.62, QED 0.06
Compound (SMILES): Cc1nnc(N2CCC(C(=O)N3CCCCC3)CC2)c2nn(-c3ccccc3)c(C)c12
InChIKey: CBNQCPKHMDBXSX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.55, ALogP 3.66, HBA 6, HBD 0, PSA 67.15, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3ccccc32)c1
InChIKey: OQPUUELPBZLXCL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.49, ALogP 3.21, HBA 8, HBD 1, PSA 112.02, QED 0.41
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1noc2c1CCc1ccccc1-2
InChIKey: ZWHQQDFXKKMQQO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.79, ALogP 4.35, HBA 4, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): O=C(NC1CCCCC1)c1cc(Nc2ccccc2)nc2ccccc12
InChIKey: RKOLECMYHBFEPL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.45, ALogP 5.04, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: XOTPMZATWSXGLZ-HMAPJEAMSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 3.81, HBA 5, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3cccc(F)c3)c(C)o2)cc1
InChIKey: QWGMBXFGOBMGMH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.47, ALogP 3.03, HBA 6, HBD 1, PSA 98.5, QED 0.59
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCC1CCCC1)C3c1ccc(F)cc1
InChIKey: HSRBXZNQNXASFN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.53, ALogP 5.76, HBA 2, HBD 1, PSA 45.33, QED 0.57
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCC3
InChIKey: ZHDUBWKXOXZRDB-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 399.48, ALogP 3.62, HBA 6, HBD 0, PSA 67.79, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)-c1nc(-c3ccc(Cl)cc3)cc(-c3coc4ccccc4c3=O)c1CO2
InChIKey: HGKHFCZVHUQRGY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.91, ALogP 7.04, HBA 4, HBD 0, PSA 52.33, QED 0.29
Compound (SMILES): Cc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCc4ccco4)cc32)cc1
InChIKey: XSKPKKJCQHMHPS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.55, ALogP 5.83, HBA 4, HBD 1, PSA 62.55, QED 0.41
Compound (SMILES): O=c1cc(N2CCNCC2)nc2sc(Cc3ccccc3)nn12
InChIKey: MGYZAARBRSSUGI-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: PUBCHEM_BIOASSAY: Platelet Aggregation Secondary Assay for Inhibitors of Platelet Integrin alphallb-beta3. (Class of assay: confirmatory) 
Measurement: Potency = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 327.41, ALogP 1.15, HBA 7, HBD 1, PSA 62.53, QED 0.78
Compound (SMILES): CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O
InChIKey: DYKFCLLONBREIL-BJEQLJQGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1C
InChIKey: BGNBHEVWYJVEFR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.57, ALogP 4.77, HBA 5, HBD 1, PSA 72.16, QED 0.46
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(Cc4ccc(C)cc4)c3=O)cc2)cc1OC
InChIKey: HDBDEPGTSBINCX-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 563.65, ALogP 4.56, HBA 7, HBD 1, PSA 91.56, QED 0.27
Compound (SMILES): Cc1ccc2c(CNCc3ccc(C)o3)c(C(=O)O)n(Cc3ccc(F)cc3)c2c1
InChIKey: NNFZDICBMCRGHX-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 406.46, ALogP 5.03, HBA 4, HBD 2, PSA 67.4, QED 0.45
Compound (SMILES): Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: QCESGAMETIOESX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 357.36, ALogP 2.33, HBA 6, HBD 1, PSA 83.09, QED 0.8
Compound (SMILES): CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccccc4)ccn3n2)cc1
InChIKey: ABTFASOYMVSTBL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.45, ALogP 2.88, HBA 6, HBD 1, PSA 77.63, QED 0.52
Compound (SMILES): Cc1cccc(Cn2c(SCc3ccc(C(=O)NCc4ccccc4F)cc3)nc3cccnc32)c1
InChIKey: KZGKCBYKRIFHKA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 496.61, ALogP 6.15, HBA 5, HBD 1, PSA 59.81, QED 0.26
Compound (SMILES): COc1cc(C(=O)Oc2c(Sc3ccc(C)cc3)c(C)nn2-c2ccccc2)cc(OC)c1OC
InChIKey: RRKSRJZBZQQPAD-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 490.58, ALogP 5.89, HBA 8, HBD 0, PSA 71.81, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)c1ccc(OC)c(OC)c1O)=NCC2
InChIKey: MTWWSXYKTVPYHC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.39, ALogP 2.65, HBA 7, HBD 1, PSA 86.58, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)Cc3ccc(OC)c(OC)c3)CC2)cc1
InChIKey: DVJGGIFEVLYRNY-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 477.58, ALogP 1.52, HBA 7, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)C(=O)c2ccccc2O)cc1COc1ccc(NC(C)=O)cc1
InChIKey: OVSMAQJZUGEZIH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 510.59, ALogP 5.78, HBA 5, HBD 2, PSA 88.1, QED 0.28
Compound (SMILES): CCOC(=O)c1cc(C)n(CC2CCC(C(=O)Nc3ccc(Cl)cc3)CC2)c1C
InChIKey: AWPYYXFTEVQPDT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.95, ALogP 5.38, HBA 4, HBD 1, PSA 60.33, QED 0.64
Compound (SMILES): CC(C)[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: KPUCFUAZQJLGRW-XZAWETFMSA-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 826.99, ALogP 0.42, HBA 10, HBD 11, PSA 294.17, QED 0.08
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc4c(cc3c2N)CN(Cc2ccccc2)CC4)c1
InChIKey: VTNHLKAKESLGBF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 428.56, ALogP 5, HBA 5, HBD 2, PSA 71.25, QED 0.48
Compound (SMILES): Cc1cccc(N2C(=O)N3[C@H](c4ccc(F)cc4)[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@]3(Cc3ccc(Cl)cc3)C2=O)c1
InChIKey: WHYPKKUFMFAAIW-YBLTVNODSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 600.09, ALogP 6.23, HBA 4, HBD 0, PSA 78, QED 0.26
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC)c3)c3ccccc23)cc1
InChIKey: GDOWDTDQFPGAIB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 503.63, ALogP 4.74, HBA 6, HBD 2, PSA 104.29, QED 0.36