lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NCc2cccn2-c2nnc(N3CCCCC3)s2)cc1OC
InChIKey: JKFYUEQIAQUCAM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.52, ALogP 3.95, HBA 8, HBD 1, PSA 64.44, QED 0.65
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NNC(=O)C1COc2ccccc2O1
InChIKey: QLJCJVUEULRQCR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 392.39, ALogP 0.62, HBA 7, HBD 2, PSA 120.03, QED 0.57
Compound (SMILES): Cc1c(NS(=O)(=O)c2cc(C(=O)NC(C)c3ccccc3)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: WBXQHVWDUZKXSY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 525.03, ALogP 4.43, HBA 6, HBD 2, PSA 102.2, QED 0.37
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)Nc3ccc(C)cc3)ccc21
InChIKey: STKZSDYHHMFUCD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 491.61, ALogP 3.82, HBA 4, HBD 2, PSA 95.58, QED 0.5
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1
InChIKey: DQVVMSWDLSEZQP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.5, ALogP 2.65, HBA 3, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): COc1ccc(CN2CCc3c(c(=O)n4ncc(C(=O)N5CCN(c6ccc(F)cc6)CC5)c4n3C)C2)cc1
InChIKey: OIVOFKQGKIUMDB-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 530.6, ALogP 2.7, HBA 8, HBD 0, PSA 75.32, QED 0.4
Compound (SMILES): CCc1cccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3ccccc32)c1
InChIKey: AACLRGCBQSRVED-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 484.56, ALogP 2.72, HBA 6, HBD 2, PSA 102.2, QED 0.38
Compound (SMILES): COc1ccc2c(c1)-c1nc(NC(=O)c3cccc(Br)c3)sc1CC2
InChIKey: FCMWAVUFQTUHEB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.31, ALogP 4.93, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCc3ccccc3)c(=O)c3ccccc32)cc1
InChIKey: DJEHGPPBRJLBOZ-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 512.61, ALogP 3.64, HBA 6, HBD 2, PSA 102.2, QED 0.3
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: SYFHXKUERBFRAL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.58, ALogP 4.25, HBA 5, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CC(C)CCN(C(=O)c1ccncc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: KKPBNSHHKBLSOU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.47, ALogP 2.25, HBA 6, HBD 2, PSA 114.08, QED 0.62
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2nc3ccccc3n2C)c2cccnc2)cc1
InChIKey: OJPISAHCXPPTBT-QZIPDMMNSA-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 617.71, ALogP 5.76, HBA 8, HBD 2, PSA 124.44, QED 0.18
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)c1cccc(Br)c1
InChIKey: OQJFEVJVEZCBHB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.19, ALogP 1.37, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): C=C1C[C@@]23CCC4[C@@](C)(CCC[C@@]4(C)C(=O)OC)C2CC[C@]1(OC(C)=O)C3
InChIKey: FDAZCLKXQDCIDP-IBLPAZDESA-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 374.52, ALogP 4.81, HBA 4, HBD 0, PSA 52.6, QED 0.51
Compound (SMILES): Cc1nn(CCC(=O)Nc2cc(F)ccc2F)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIKey: VENLOSJYPXFNFI-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 423.42, ALogP 3.51, HBA 6, HBD 1, PSA 81.81, QED 0.53
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc3c(=O)n4nc(Nc5ccccc5)sc4nc3c2)CC1
InChIKey: XOBNSRWFUILNIR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 477.55, ALogP 3.46, HBA 9, HBD 1, PSA 105.9, QED 0.44
Compound (SMILES): COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCC(C)CC4)o3)o2)cc1
InChIKey: FBKIWJPEMNYXJP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.44, ALogP 4.63, HBA 7, HBD 0, PSA 84.66, QED 0.6
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(N3CCC(C(=O)O)CC3)c2c1
InChIKey: FFKIBFKOWOZEJJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.39, ALogP 3.2, HBA 6, HBD 1, PSA 92.35, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3C2c2ccc(O)c(OCC)c2)cc1
InChIKey: PGDXTXYVKRGJSC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.55, ALogP 5.42, HBA 6, HBD 2, PSA 104.75, QED 0.33
Compound (SMILES): C/C=C(/CC[C@@H](C)[C@H]1CCC2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: LPZCCMIISIBREI-OPQCMHENSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 426.73, ALogP 8.19, HBA 1, HBD 1, PSA 20.23, QED 0.44
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(Nc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1
InChIKey: XXEHLPFTASQJGV-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 394.43, ALogP 2.41, HBA 6, HBD 1, PSA 95.79, QED 0.62
Compound (SMILES): C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4ccccc4OC)C3CC12
InChIKey: LYFSZLNQEISTTA-ZGWAPTRASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.53, ALogP 4.14, HBA 4, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): CCN1C(=O)C(Cc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)c2ccccc21
InChIKey: JWKFQTYWZFENDT-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 425.49, ALogP 4.09, HBA 5, HBD 0, PSA 64.43, QED 0.48
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cnn(C(C)(C)C)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: AZIPNIBNCPCEAG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 544.14, ALogP 5.68, HBA 6, HBD 0, PSA 70.91, QED 0.5
Compound (SMILES): COCCc1nn2c(=O)cc(COC(=O)c3ccc(C(C)(C)C)cc3)nc2s1
InChIKey: CQUTZQAXMQVJAZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.49, ALogP 2.99, HBA 8, HBD 0, PSA 82.79, QED 0.59
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(N3CCOCC3)c2c1
InChIKey: OPMLBGYWSYWDDN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.36, ALogP 2.74, HBA 6, HBD 0, PSA 64.28, QED 0.72
Compound (SMILES): COc1cc(-c2noc(-c3ccc(NC4CCCC4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC
InChIKey: SCOVWECRMDKIED-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.46, ALogP 4.69, HBA 9, HBD 1, PSA 121.78, QED 0.39
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: GRKVDOZMQNBFKP-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 379.35, ALogP 1.32, HBA 8, HBD 2, PSA 150.86, QED 0.4
Compound (SMILES): O=C(CCc1nc(O)c2ccccc2n1)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O
InChIKey: IUVHSCWSJPDIAI-WQRHYEAKSA-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 517.39, ALogP 4.43, HBA 7, HBD 2, PSA 112.49, QED 0.45
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C(=O)Nc4c(C)cccc4C)CC3)ccc21
InChIKey: LDEOOYRSSGIFNO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 469.61, ALogP 3.64, HBA 4, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): CC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: AKWKQCNDCBIWOB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 273.38, ALogP 2.31, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): CCCC(NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WEZQHZWQIIMTES-BBMPLOMVSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 546.62, ALogP 4.41, HBA 6, HBD 3, PSA 138.85, QED 0.25
Compound (SMILES): CN1C2CC3CC1C(O3)C2O
InChIKey: MEGPURSNXMUDAE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 155.2, ALogP -0.41, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C1=O
InChIKey: VKBKDQKOYOWLTJ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 481.56, ALogP 2.82, HBA 5, HBD 1, PSA 96.75, QED 0.57
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3sccc3n2Cc2ccc(F)cc2)cc1
InChIKey: NIZDMAKWBDSZRK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.47, ALogP 5.13, HBA 3, HBD 1, PSA 34.03, QED 0.51
Compound (SMILES): CCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)NCC(C)C)CC3)ccc21
InChIKey: ZETINPJVBWHZNP-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 406.55, ALogP 2.72, HBA 4, HBD 1, PSA 74.65, QED 0.83
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(c2ncnc3onc(C)c23)CC1
InChIKey: DLBDAFFETHDYNQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.82, ALogP 3.21, HBA 6, HBD 0, PSA 58.29, QED 0.71
Compound (SMILES): CC(=O)O[C@@H]1C[C@]2(C)[C@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)[O-].[Na+]
InChIKey: HJHVQCXHVMGZNC-YQMKAKRDSA-M
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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 516.72, ALogP 5.67, HBA 5, HBD 3, PSA 104.06, QED 0.25
Compound (SMILES): C#CCCCO/N=C1/[C@H]2O[C@@H]2[C@@H](O)[C@H]2[C@H]1CCn1c(=O)n(Cc3cc4c(cc3Cl)OCO4)c(=O)n12
InChIKey: MCSWKDIPYNCFQL-LWONAURWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 502.91, ALogP 0.73, HBA 11, HBD 1, PSA 121.74, QED 0.27
Compound (SMILES): CN1[C@H]2CC(=O)C[C@@H]1[C@@H](O)C2
InChIKey: UOHSTKWPZWFYTF-ARDNSNSESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 155.2, ALogP -0.22, HBA 3, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: YPUUIDYLIMHWLB-YFHSQZFMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.54, ALogP 6.65, HBA 1, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): CCN(CC)CCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2
InChIKey: PQMXZPWOEMKNQD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.51, ALogP 1.84, HBA 6, HBD 1, PSA 84.3, QED 0.73
Compound (SMILES): CCOc1ccc(CCNC(=O)c2nc(-c3cccc(F)c3)n3c2CCCCC3)cc1OCC
InChIKey: OLXHUVBSZKPATE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.57, ALogP 5.19, HBA 5, HBD 1, PSA 65.38, QED 0.47
Compound (SMILES): CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CO)O1
InChIKey: XSFJVAJPIHIPKU-JACSDQINSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.5, ALogP 2.27, HBA 6, HBD 2, PSA 93.06, QED 0.69
Compound (SMILES): O=C(Nc1cccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1)c1cccc(F)c1
InChIKey: BRQZLNZYCXZQMB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.48, ALogP 3.78, HBA 8, HBD 1, PSA 102.66, QED 0.44
Compound (SMILES): CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cc(OC)c(OC)cc2OC)cc1
InChIKey: NRXUXQLUSNSJFU-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 479.57, ALogP 5.08, HBA 7, HBD 0, PSA 58.62, QED 0.36
Compound (SMILES): Fc1ccc2cnc(-c3ccccc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: KGIWGVSDFZKBMC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.34, ALogP 7.75, HBA 1, HBD 0, PSA 12.89, QED 0.29
Compound (SMILES): CCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C
InChIKey: PQCRZWCSVWBYSC-HSIWFZMLSA-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 328.45, ALogP 4.57, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CNC(=O)CCCN1C(=O)c2cccnc2Sc2ccccc21
InChIKey: AETJLKSHMJLYPN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 327.41, ALogP 2.72, HBA 4, HBD 1, PSA 62.3, QED 0.94
Compound (SMILES): CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2Cc1ccccc1OC
InChIKey: LTFSHTPHTRCCCF-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 427.5, ALogP 5, HBA 5, HBD 0, PSA 57.53, QED 0.39
Compound (SMILES): CCCCN(C(=O)c1cc(-c2ccncc2)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: JNXUCARSTDYSKR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 486.58, ALogP 3.83, HBA 7, HBD 2, PSA 126.97, QED 0.39
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CCN(Cc2cc(Br)cs2)C3)c(OC)c1
InChIKey: ZYIWVHNPFSQNTN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.39, ALogP 4.62, HBA 7, HBD 1, PSA 59.51, QED 0.58
Compound (SMILES): O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCCN1CCN(c2ccccc2F)CC1
InChIKey: GFTPYUYFDGNVQN-UHFFFAOYSA-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 488.99, ALogP 3.31, HBA 5, HBD 1, PSA 65.12, QED 0.58
Compound (SMILES): CCn1c(=O)c2cc(C(=O)NCCc3ccc(Cl)cc3)sc2c2ccccc21
InChIKey: OWIFAGBVSMOCIO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 410.93, ALogP 4.86, HBA 4, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccc(F)cc2)=NN1c1ccccc1
InChIKey: DDTHVNSLIVKWSB-FYYLOGMGSA-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 474.45, ALogP 4.09, HBA 7, HBD 0, PSA 105.35, QED 0.41
Compound (SMILES): CCSc1nnc2c(n1)OC(c1sccc1C)N(C(C)=O)c1ccccc1-2
InChIKey: WLQLHBWUVUSEJK-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 398.51, ALogP 4.46, HBA 7, HBD 0, PSA 68.21, QED 0.61
Compound (SMILES): COc1cc(C#Cc2c(-c3cncn3C)n(C)c3ccc(-c4ccc(OC)nc4)cc23)cc(OC)c1
InChIKey: RSOSJAPVHKRDIX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.55, ALogP 5.07, HBA 7, HBD 0, PSA 63.33, QED 0.33
Compound (SMILES): CC1(C(=O)NC2CCCCC2)Cc2ccccc2C(=O)N1Cc1ccccc1Cl
InChIKey: KTLJXSZSKKINRU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.95, ALogP 4.75, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N
InChIKey: IVHAEOHIIYNCPQ-SYQUUIDJSA-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 = 12518 nM (pChEMBL 4.900000095367432)
Descriptors: MW 640.75, ALogP 6.38, HBA 5, HBD 2, PSA 75.19, QED 0.25
Compound (SMILES): CCOC(=O)c1c(C)oc2ncnc(NCCCN3CCN(c4cc(C)ccc4C)CC3)c12
InChIKey: BBMFPLAVWJYCFO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.57, ALogP 3.95, HBA 8, HBD 1, PSA 83.73, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: KKFGFLGEDHRGLC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 421.43, ALogP 0.69, HBA 7, HBD 2, PSA 158.7, QED 0.34
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2cccc(F)c2)n1-c1ccccc1)Nc1ccccc1F
InChIKey: DFOLPNKQGKCBAG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 479.51, ALogP 4.21, HBA 6, HBD 2, PSA 88.91, QED 0.37
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1
InChIKey: OASRCDAJBDJIBO-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 487, ALogP 5.05, HBA 5, HBD 3, PSA 127.36, QED 0.34
Compound (SMILES): CCN(CC)CC#CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-JOCHJYFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): CC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: ROBVIMPUHSLWNV-ZDUSSCGKSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 232.28, ALogP 1.35, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): O=C(CSc1ncc(-c2ccc(Cl)cc2)[nH]1)Nc1ccccc1F
InChIKey: MVGBZZLRPAJSJW-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 361.83, ALogP 4.6, HBA 3, HBD 2, PSA 57.78, QED 0.65
Compound (SMILES): CCOc1ccccc1CNC(=O)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1
InChIKey: ZHZOZBVUXFMSLI-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 508.65, ALogP 6.1, HBA 6, HBD 1, PSA 69.04, QED 0.23
Compound (SMILES): Sc1nccn1CCc1ccccc1
InChIKey: XBZXYFCIMSXPKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 204.3, ALogP 2.41, HBA 3, HBD 1, PSA 17.82, QED 0.76
Compound (SMILES): CC12CCC(=O)N1C(C(=O)NNC(=O)c1ccc(Cl)cc1)CS2
InChIKey: VWNDHBQEGYAPOO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.83, ALogP 1.55, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): O=C(COC(=O)CSc1ccc(F)cc1)NCc1ccco1
InChIKey: XTBZBNMJSPNIHZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.35, ALogP 2.37, HBA 5, HBD 1, PSA 68.54, QED 0.63
Compound (SMILES): CC1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccc(Cl)cc4)c3c2=O)CC1
InChIKey: XLNRDIDGPQUJQK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 448.95, ALogP 4.31, HBA 5, HBD 0, PSA 60.13, QED 0.47
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]12)c1ccco1.[Na+]
InChIKey: URDOHUPGIOGTKV-QWPRXXNPSA-M
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): Cc1cnc(CNc2nc(-c3ccccc3C)nc3ccccc23)cn1
InChIKey: PMJFBDFFKPCKGP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.42, ALogP 4.32, HBA 5, HBD 1, PSA 63.59, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\O[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)cc1
InChIKey: AGNFQBIQIBOCMT-UATHPELASA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 610.8, ALogP 6.74, HBA 7, HBD 0, PSA 84.33, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCN(C(C)c3nc(O)c4ccccc4n3)CC2)cc1
InChIKey: LSWIWYBLZFPMBE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.54, ALogP 3.1, HBA 6, HBD 1, PSA 86.63, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Oc2c(Sc3ccc(C)cc3)c(C)nn2C(C)(C)C)cc1OC
InChIKey: PCPGYEXOMDXQIR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.57, ALogP 5.64, HBA 7, HBD 0, PSA 62.58, QED 0.46
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1)c1ccccc1
InChIKey: QOCWDISJINUGFD-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 386.46, ALogP 2.54, HBA 6, HBD 1, PSA 92.26, QED 0.7
Compound (SMILES): Cc1cccnc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: PCZTWYNBAJUCHC-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 353.38, ALogP 2.15, HBA 5, HBD 1, PSA 80.76, QED 0.91
Compound (SMILES): CC(=O)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: INWRQDURSXJIMG-CQSZACIVSA-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 260.34, ALogP 1.32, HBA 4, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1nnc(S(=O)(=O)c2ccccc2)c1N
InChIKey: UMPSKBDZVJDOCK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.45, ALogP 1.95, HBA 7, HBD 2, PSA 119.97, QED 0.69
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(C)ccc3OC)ccc21
InChIKey: IICSLRXAZVAKOV-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 374.46, ALogP 3.1, HBA 4, HBD 1, PSA 75.71, QED 0.87