lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(Oc4ccccc4)cc3)nnc12
InChIKey: ZTUPYTSDIDRPJN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.59, ALogP 5.27, HBA 8, HBD 1, PSA 90.52, QED 0.31
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCC(=O)N3CC(C)Oc4ccc(C)cc43)CC2)cc1
InChIKey: VLRNWJXBFCIGQE-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.54, ALogP 3.25, HBA 5, HBD 0, PSA 62.32, QED 0.72
Compound (SMILES): CN(C)C(=O)CCc1ccc2c3c([nH]c2c1)[C@]1(CCC2CCCC2)[C@@H](C(=O)N2CCOCC2)C[C@H](CC(=O)NCC24C[C@H]5C[C@@H](C2)C[C@@H](C4)C5)C(=O)N1CC3
InChIKey: MWXBHWPHAHTYBA-ICWVVBQSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 754.03, ALogP 5.96, HBA 5, HBD 2, PSA 115.05, QED 0.29
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(C)[C@H]2C1=O
InChIKey: IZFUBNSRZGBROH-ZVVFGRKBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 451.91, ALogP 3.55, HBA 4, HBD 0, PSA 78, QED 0.53
Compound (SMILES): Cc1ccc(CNC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccccc3)c2C)cc1
InChIKey: QOFGBCYOTSXDHW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.54, ALogP 4.9, HBA 4, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cccc(O)c4O)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: ZMDOPLQSOGZPJN-WYHZRQGKSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): COc1cccc(CNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCCC4)cc23)c1
InChIKey: NSVRNHJTZDTWPN-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 455.54, ALogP 2.64, HBA 5, HBD 2, PSA 108.57, QED 0.59
Compound (SMILES): O=C(OC1CCOC1=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIKey: ICZLITAOMBLKHJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.84, ALogP 2.62, HBA 6, HBD 0, PSA 89.98, QED 0.65
Compound (SMILES): CCCCN(C)C(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O
InChIKey: ZEHCRTVKICMOQF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.56, ALogP 4.69, HBA 4, HBD 0, PSA 74.76, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2nnc(Nc3ccc(OC)c(C(N)=O)c3)c3ccccc23)ccc1C
InChIKey: IFYCHHNBEVVWKY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 519.63, ALogP 4.49, HBA 7, HBD 2, PSA 127.51, QED 0.33
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3cc(C)sc3C)CC2)c1
InChIKey: RRRGIVCXPMIEPJ-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 448.61, ALogP 3.48, HBA 5, HBD 0, PSA 74.76, QED 0.63
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)N(CC(=O)Nc3cccc(Cl)c3)Cc3ccccc3)cc2s1
InChIKey: ZKQJQVGAKKGKGW-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 486.02, ALogP 5.09, HBA 5, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2ccccc2OC)n1
InChIKey: UFLBCOFCKISYCT-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 321.38, ALogP 3.77, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): COCCSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(OC)c(OC)c1
InChIKey: DVXZWCVINPLNKI-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.48, ALogP 3.62, HBA 7, HBD 1, PSA 78.37, QED 0.28
Compound (SMILES): Cc1c(OCC(=O)N(C)C)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: DHFLAKZHMNAILN-UHFFFAOYSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PubChem BioAssay. Absorbance-based biochemical high throughput dose response assay to identify inhibitors of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: IC50  93588 nM (pChEMBL 4.0289998054504395)
Descriptors: MW 337.38, ALogP 3.24, HBA 4, HBD 0, PSA 59.75, QED 0.69
Compound (SMILES): COc1ccc(-c2noc(-c3cccnc3NCc3ccco3)n2)cc1
InChIKey: CVXSLULVBIUOPS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.36, ALogP 4.01, HBA 7, HBD 1, PSA 86.21, QED 0.56
Compound (SMILES): CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@@H](O)Cc3cc4c(cc3[C@@H]21)OCO4
InChIKey: GHKISGDRQRSCII-KYNGSXCRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.37, ALogP 2.33, HBA 6, HBD 1, PSA 60.39, QED 0.78
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)c1
InChIKey: BEIAUWOHADIUAB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 381.46, ALogP 2.83, HBA 7, HBD 1, PSA 81.29, QED 0.59
Compound (SMILES): CSCc1c(C(=O)Nc2ccccc2N2CCOCC2)oc2ccccc12
InChIKey: FWFAUEHQKAIVCU-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 382.49, ALogP 4.38, HBA 5, HBD 1, PSA 54.71, QED 0.71
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccccc3C)o2)CC1
InChIKey: DYANBZMZLPNHEY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 472.99, ALogP 4.49, HBA 5, HBD 0, PSA 70.83, QED 0.55
Compound (SMILES): Cc1ccccc1CN1C(=O)C(O)(CC(=O)c2cccc(Br)c2)c2ccccc21
InChIKey: KVMHNLKUPFGPHF-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 450.33, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): O=C(Cc1ccc(F)cc1)NCCc1csc(-c2cccc(F)c2)n1
InChIKey: PSOGZWZTGKLRPE-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 358.41, ALogP 3.99, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)ccc1Br
InChIKey: QCBSBIFUELLXQT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 494.37, ALogP 3.23, HBA 5, HBD 2, PSA 112.48, QED 0.58
Compound (SMILES): CCCCOC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: WGNGIELOOKACSB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.58
Compound (SMILES): CCOc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)Nc4cc(OC)ccc4OC)cn3n2)cc1
InChIKey: OTQGRTITYJVSBQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 601.7, ALogP 6.18, HBA 9, HBD 1, PSA 116.52, QED 0.25
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIKey: XCVYOEBMUBPFSP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.43, ALogP 3.83, HBA 5, HBD 3, PSA 127.36, QED 0.33
Compound (SMILES): COc1ccc(N2CC(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)c(OC)c1
InChIKey: MOOZVHSLHCAEQR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 513.9, ALogP 3.83, HBA 5, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccc(O)c(OC)c2)cc1
InChIKey: ICBVNCOLKOHEAM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.43, ALogP 3.36, HBA 6, HBD 2, PSA 104.75, QED 0.63
Compound (SMILES): CCNc1ncc2ncc(=O)n(CCOC)c2n1
InChIKey: VLBCVWVMZHGYGX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.27, ALogP 0.26, HBA 7, HBD 1, PSA 81.93, QED 0.82
Compound (SMILES): COc1ccc(Nc2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)cc1OC
InChIKey: VOALYPXUFOULPR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.5, ALogP 3.78, HBA 6, HBD 1, PSA 80.76, QED 0.66
Compound (SMILES): CCN(C(=O)c1cc2c(s1)-c1c(C)cccc1OC2)c1cc(C)ccc1C
InChIKey: JEKPNXUWJDSQOV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.51, ALogP 5.9, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CC2)c1C
InChIKey: UEQNZSFHCYMNAF-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 293.32, ALogP 1.94, HBA 5, HBD 1, PSA 85.46, QED 0.64
Compound (SMILES): CCC(C(=O)Nc1ccc(C(=O)OC)cc1)n1nc(-c2ccc(C)cc2)c2c(c1=O)CCCC2
InChIKey: KAQDWGCBQKQCTK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 459.55, ALogP 4.47, HBA 6, HBD 1, PSA 90.29, QED 0.55
Compound (SMILES): CCCCN(CCCNC(=O)c1cc(Nc2ccc(OC)c(OC)c2)nc2ccccc12)c1ccccc1
InChIKey: KZVOKADOECDCNM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 512.65, ALogP 6.42, HBA 6, HBD 2, PSA 75.72, QED 0.2
Compound (SMILES): Cc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1
InChIKey: DZJBFFPBQIETCQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.38, ALogP 4.21, HBA 5, HBD 0, PSA 62.71, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)c1[nH]nc2c1CCCCC2
InChIKey: IOBGHWZIFFRNNV-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 261.37, ALogP 2.74, HBA 2, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): Cc1cccc(C(c2sc3nc(-c4ccco4)nn3c2O)N2CCN(c3ccccc3F)CC2)c1
InChIKey: LKNWJIXEYUDWBS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 489.58, ALogP 5.12, HBA 8, HBD 1, PSA 70.04, QED 0.37
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3cc(=O)c4cc(C)cc(C)c4o3)sc2c1
InChIKey: RFCCDADMMSWJMG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.45, ALogP 4.67, HBA 6, HBD 1, PSA 81.43, QED 0.54
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1Cc1ccc(F)cc1
InChIKey: KCLHFPGWIHCZFR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.47, ALogP 3.47, HBA 5, HBD 0, PSA 79.69, QED 0.32
Compound (SMILES): CSc1ccc(CCNc2ncnc3onc(C)c23)cc1
InChIKey: CAFCBPULGSEXEZ-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 300.39, ALogP 3.3, HBA 6, HBD 1, PSA 63.84, QED 0.73
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: RCLHFRDJCKKOFN-KRWDZBQOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.44, ALogP 2.86, HBA 5, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): CCCNC(=O)CN1C(=O)c2c(c3ccccc3n2C)C1c1ccc(OC)cc1
InChIKey: QRCSUGCLBXROBP-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 391.47, ALogP 3.26, HBA 4, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): COc1c(Cl)cc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)cc1Cl
InChIKey: CKRLDEIVTFPAER-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 426.3, ALogP 6.11, HBA 3, HBD 2, PSA 67.01, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(CCC3CCCCC3)CC2)cc1[N+](=O)[O-]
InChIKey: LGWGRZMOWLHHDN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 481.57, ALogP 2.27, HBA 8, HBD 0, PSA 127.13, QED 0.31
Compound (SMILES): O=C(Cn1cnc2onc(-c3ccc(F)cc3)c2c1=O)Nc1cccc(C(F)(F)F)c1
InChIKey: XDYRZWBHXFXTGR-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 432.33, ALogP 3.85, HBA 6, HBD 1, PSA 90.02, QED 0.5
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIKey: GETPRDHPIZAEBD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.47, ALogP 5.15, HBA 4, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): CCOc1ccc(NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)cc1
InChIKey: JRGSQTDQNPOVMZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 395.46, ALogP 5.09, HBA 5, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): c1ccc(CCCCN2C(Nc3ccccc3)=NC[C@@H]2Cc2ccccc2)cc1
InChIKey: XQNUGKQJQAENMJ-VWLOTQADSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 383.54, ALogP 5.4, HBA 3, HBD 1, PSA 27.63, QED 0.53
Compound (SMILES): COc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cc(=O)n5c(C)cccc5n3)c2=O)CCC4)c(OC)c1
InChIKey: YHUNSAJYTKPPBW-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 516.58, ALogP 3.08, HBA 10, HBD 0, PSA 96.83, QED 0.36
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: LMGWEKISTCAXQK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.34, ALogP 4.82, HBA 4, HBD 1, PSA 71, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)C(CCSC)NC(=O)c2ccco2)c1
InChIKey: HGWNEQUCCGMXIF-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 419.5, ALogP 2.24, HBA 6, HBD 2, PSA 100.88, QED 0.61
Compound (SMILES): CCC(C)NC(=O)c1cccc(NC(=O)c2nsc3ccccc23)c1
InChIKey: JPKGACOCEOGSBL-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 353.45, ALogP 4.08, HBA 4, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): Cc1nc(N2CCOCC2)c2c(C(=O)NCc3ccc(Cl)cc3)c(C)oc2n1
InChIKey: KOZWEBZQXLJMLF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.87, ALogP 3.26, HBA 6, HBD 1, PSA 80.49, QED 0.72
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cn3cccc(C)c3n2)ccc1C
InChIKey: JQBTWFDEZMOYIR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.45, ALogP 3.77, HBA 4, HBD 1, PSA 63.47, QED 0.77
Compound (SMILES): O=C(c1cnn(C(=O)c2ccco2)c1)c1cc(F)ccc1O
InChIKey: FMCSLJPHSDSAOZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.25, ALogP 2.24, HBA 6, HBD 1, PSA 85.33, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)c2ccc(Br)cc2)c1
InChIKey: PRRXPMSCBAOMBU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  3720 nM (pChEMBL 5.428999900817871)
Descriptors: MW 495.4, ALogP 2.37, HBA 5, HBD 2, PSA 98.82, QED 0.62
Compound (SMILES): COCCN(C(=O)COC(=O)c1cc2ccccc2cc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: WQRKFGQDUXTKFI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 532.55, ALogP 2.17, HBA 9, HBD 2, PSA 145.95, QED 0.3
Compound (SMILES): CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIKey: UDCVTCNGEYKOPE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 399.52, ALogP 2.45, HBA 4, HBD 0, PSA 60.93, QED 0.8
Compound (SMILES): COC(=O)C1=C(c2ccc(OCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: UANFULIBDKUDQO-BHDXBOSCSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 565.71, ALogP 5.8, HBA 5, HBD 1, PSA 71.11, QED 0.35
Compound (SMILES): COc1ccc(-n2ncc3c2ncn2nc(-c4ccc(OC)c(OC)c4)nc32)cc1
InChIKey: OSFLBBUJNGZJFO-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 402.41, ALogP 3.16, HBA 9, HBD 0, PSA 88.59, QED 0.45
Compound (SMILES): CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(OCC)cc3)c(=O)c3cc4c(cc32)OCCO4)cc1
InChIKey: VUZLIOHBGHHPPS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 528.56, ALogP 4.44, HBA 8, HBD 1, PSA 105.09, QED 0.32
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1C[S+]([O-])CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: RXAFCWMAGXJZLN-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 525.98, ALogP 4.92, HBA 5, HBD 0, PSA 72.64, QED 0.43
Compound (SMILES): N#Cc1ccccc1OCC(=O)N1CCN(c2ccccc2F)CC1
InChIKey: QTUHEKLQTMAFFX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.37, ALogP 2.42, HBA 4, HBD 0, PSA 56.57, QED 0.86
Compound (SMILES): Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccco4)cc3n(Cc3cccc(Cl)c3)c2=O)cc1
InChIKey: CFTZTJQYUVREGZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 499.95, ALogP 4.69, HBA 6, HBD 1, PSA 86.24, QED 0.37
Compound (SMILES): COc1ccc(C2=C(N3CCN(c4cc(C)ccc4C)CC3)c3ccccc3C2=O)cc1
InChIKey: USDARCVFJBRZML-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.54, ALogP 5.2, HBA 4, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): CCOc1ccc(NC(=O)NCCN2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIKey: ZBRLZQSGFLXOHV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.95, ALogP 3.99, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): CCc1nn(CCCC(=O)NCc2ccc(OC)c(OC)c2)c(=O)c2cc3occc3n12
InChIKey: GHAGKUQUWRODTG-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 438.48, ALogP 2.92, HBA 8, HBD 1, PSA 100, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ncnc(N(C)C4CCCCC4)c3c2C)cc1
InChIKey: HJLFIZGPBCCFCM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.54, ALogP 5.33, HBA 5, HBD 1, PSA 58.12, QED 0.65
Compound (SMILES): COc1ccc(-c2cn3nc(N4CCC(C(=O)Nc5ccc(Cl)cc5C)CC4)sc3n2)cc1
InChIKey: SSOWMJONLZXUGH-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 482.01, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.42
Compound (SMILES): CCC(Sc1nc2ccccc2c2nc(CCn3cncc3C)nn12)C(=O)Nc1cccc(OC)c1
InChIKey: CTWPBNALSYSRMN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 501.62, ALogP 4.54, HBA 9, HBD 1, PSA 99.23, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)C(Cc1ccccc1)N1Cc2ccccc2C1=O
InChIKey: ZZFKNDHWZREOSJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.45, ALogP 4.2, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): Cc1ccc(OC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c(C)c1
InChIKey: ZACSXIPNRITLNY-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 351.36, ALogP 3.95, HBA 6, HBD 0, PSA 70.79, QED 0.53
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)Nc1c(C(=O)c2ccccc2)oc2ccccc12
InChIKey: IRFIYWKNNGLRGK-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 419.86, ALogP 5.64, HBA 4, HBD 1, PSA 68.54, QED 0.41
Compound (SMILES): O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccc(Br)cc1
InChIKey: ZQQHZWWIVONHNI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.27, ALogP 5.09, HBA 3, HBD 1, PSA 51.47, QED 0.66
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1
InChIKey: YGPMMUZFDYCABR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.57, ALogP 1.38, HBA 6, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): CCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: KOSJEVKCEOCDOG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 386.95, ALogP 3.34, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1Cl
InChIKey: QIUMYDLOCPUYOL-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.87, ALogP 6.11, HBA 4, HBD 1, PSA 64.36, QED 0.43
Compound (SMILES): COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N3CCN(C)CC3)nc21
InChIKey: PNMCTSHRSNGWTR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.46, ALogP 1.12, HBA 9, HBD 0, PSA 100.17, QED 0.62
Compound (SMILES): COc1ccc(C(C#N)(CC(=O)O)c2cnccn2)cc1OC
InChIKey: ZTHQTUVFDMWQTL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.31, ALogP 1.78, HBA 6, HBD 1, PSA 105.33, QED 0.87