lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)o2)c1
InChIKey: NXJDSTXYPMCDQZ-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 406.44, ALogP 3.4, HBA 7, HBD 1, PSA 118.52, QED 0.67
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccccc3O)cc2)cc1
InChIKey: FDYGLTSNBZPEKM-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 11081 nM (pChEMBL 4.960000038146973)
Descriptors: MW 455.49, ALogP 2.67, HBA 6, HBD 4, PSA 133.83, QED 0.4
Compound (SMILES): CCOc1cc(CNC(=O)NC2COc3ccccc3C2)cc(OCC)c1OCC
InChIKey: VPGCUVKELGDNFQ-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 414.5, ALogP 3.69, HBA 5, HBD 2, PSA 78.05, QED 0.65
Compound (SMILES): N#Cc1ccccc1-c1ccc2ncnc(NCc3cccs3)c2c1
InChIKey: CXXALGGUWPOSEU-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 342.43, ALogP 4.84, HBA 5, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): C=C1C(=O)O[C@H]2C[C@]3(C)C([C@@H](OC(=O)/C(C)=C/C)[C@H]12)[C@](C)(O)CC[C@H]3O
InChIKey: RDPOODRUMBKGIJ-MKPZGSCWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.44, ALogP 1.89, HBA 6, HBD 2, PSA 93.06, QED 0.57
Compound (SMILES): C=C1c2ccccc2O[C@H](C(=O)OCC)[C@@H]1CCC(C)C.CCOC(=O)C1C/C(=C\CCC(C)C)c2ccccc2O1
InChIKey: XGAYEQZYQGRZDR-FYMOPVDMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 576.77
Compound (SMILES): COc1ccccc1NC(=O)c1cc(S(=O)(=O)NCCc2ccccc2)ccc1F
InChIKey: SGUQFOYVEGOVSX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.49, ALogP 3.61, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCN[C@H]3CCC1
InChIKey: IWVRVEIKCBFZNF-ZDUSSCGKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 226.32, ALogP 2.93, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)c(OC)c1
InChIKey: VNBKYDOSDJMWOD-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 379.44, ALogP 4.33, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): c1cncc(-c2ccc3ncnc(N4CCNCC4)c3c2)c1
InChIKey: YUUMQEVSHUDGRB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 291.36, ALogP 2.1, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: UKDLZENEZYSDDM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.44, ALogP 2.93, HBA 6, HBD 2, PSA 110.28, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)c3ccc4nc(CCc5ccccc5)oc4c3)CC2)cc1
InChIKey: CHWMWCOQPMIZIP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.63, ALogP 4.56, HBA 6, HBD 1, PSA 70.84, QED 0.32
Compound (SMILES): Fc1ccc(Cc2cn3cc(-c4ccc(F)cc4)nc3s2)cc1
InChIKey: ZXZODLBTJRFEBY-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 326.37, ALogP 4.93, HBA 3, HBD 0, PSA 17.3, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)c1
InChIKey: KUPSIHIMWUJVFA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.47, ALogP 3.59, HBA 5, HBD 2, PSA 93.73, QED 0.61
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2.Cl
InChIKey: XJWABFCDXKZWPV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.45, ALogP 3.58, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CCCCN(CC)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2s1
InChIKey: PBZPZRBFYOUOBJ-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 385.53, ALogP 3.61, HBA 5, HBD 1, PSA 54.34, QED 0.64
Compound (SMILES): CCOc1ccc(N2CC(NC(=O)c3ccc(Cl)cc3)CC2=O)cc1
InChIKey: PTMCPXGJIKSCSQ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.83, ALogP 3.27, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): FC(F)(F)c1ccccc1-c1cncnc1NCCc1cnc[nH]1
InChIKey: NTSULYAGONAQME-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 333.32, ALogP 3.54, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccccc3)c2=O)cc1
InChIKey: KIXNPYDZUSPTKM-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 = 199526.2 nM (pChEMBL 3.700000047683716)
Descriptors: MW 558.68, ALogP 4.65, HBA 6, HBD 1, PSA 76.34, QED 0.3
Compound (SMILES): CC(NC(=O)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2)c1ccccc1
InChIKey: VABLSEKJYMVWBF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.48, ALogP 3.44, HBA 5, HBD 2, PSA 76.02, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCC(C)CC4)nn3)c2)cc1
InChIKey: OYTKQLQRLMOUMX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 465.58, ALogP 4.14, HBA 6, HBD 2, PSA 104.29, QED 0.57
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2ccc(-c3cccs3)nn2)cc1
InChIKey: NGBKFJCQTKZLBO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 4.14, HBA 6, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCc1ccc(F)cc1)cn2C
InChIKey: QQQJPRAYJGXRAN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.58, ALogP 3.56, HBA 5, HBD 1, PSA 88.48, QED 0.58
Compound (SMILES): Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: RPPISVICYKMNLE-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.88, ALogP 4.98, HBA 4, HBD 1, PSA 72.2, QED 0.67
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1
InChIKey: JWGZOGBCXVMALM-SOFGYWHQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.19, ALogP 2.34, HBA 5, HBD 2, PSA 111.63, QED 0.58
Compound (SMILES): CO[C@H]1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)CCC[C@@H]1C
InChIKey: YVAGGJFPPRRMQV-DKKFBQAASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.49, ALogP 2.27, HBA 6, HBD 1, PSA 90.93, QED 0.78
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NCc2ccc(F)cc2)CC1
InChIKey: ZPQOWJONXTUNTI-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 461.52, ALogP 2.47, HBA 6, HBD 1, PSA 101.62, QED 0.61
Compound (SMILES): O.O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIKey: VJUCUIDLZCJEQI-JJZNBIAISA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  2860 nM (pChEMBL 5.544000148773193)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): Cn1nnnc1SCCCNCc1ccc(-c2ccc(Br)cc2)o1
InChIKey: HKOSBANQQFOLGD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 408.33, ALogP 3.5, HBA 7, HBD 1, PSA 68.77, QED 0.45
Compound (SMILES): CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(F)c(C)c3)ccc21
InChIKey: NWCDBGAZNITLSO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.44, ALogP 3.33, HBA 5, HBD 1, PSA 68.17, QED 0.77
Compound (SMILES): CN(C)c1ncc2nc(-c3cccc(C#N)c3)c(=O)n(CCC#N)c2n1
InChIKey: UAQPPFXVNWLOPA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.37, ALogP 1.7, HBA 8, HBD 0, PSA 111.49, QED 0.71
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccc3c(c2)nc2n3CCOC2)cc1OCC
InChIKey: KUJVZGVEPQTXCA-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 409.49, ALogP 3.34, HBA 6, HBD 1, PSA 74.61, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(NCc3cccs3)sc3c2CCCCC3)cc1
InChIKey: WJIVQDXFEBQBMM-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 454.62, ALogP 6.12, HBA 6, HBD 2, PSA 67.43, QED 0.33
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(N(C)Cc3ccco3)c3ccccc3n2)cc1
InChIKey: QBUHGPFYONQHDX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.46, ALogP 4.23, HBA 5, HBD 0, PSA 62.47, QED 0.51
Compound (SMILES): Cc1ccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)C2CC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: CJUSTXVCPBRAHS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 465.91, ALogP 5.15, HBA 3, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): Cc1c([N+](=O)[O-])cnc(Sc2ccccc2)c1[N+](=O)[O-]
InChIKey: HXCGHDSDZHVQOC-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 180.5 nM (pChEMBL 6.739999771118164)
Descriptors: MW 291.29, ALogP 3.36, HBA 6, HBD 0, PSA 99.17, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(C(=O)N(Cc2ccco2)c2ccccn2)cc1
InChIKey: HOTPJBNXALDZEP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.39, ALogP 4.31, HBA 4, HBD 0, PSA 55.57, QED 0.67
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)C2)c1
InChIKey: WDGDHKZNEVPUEB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 487.58, ALogP 3.02, HBA 6, HBD 2, PSA 114.04, QED 0.65
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc3c(=O)n4nc(Nc5ccccc5C)sc4nc3c2)cc1
InChIKey: MXCIQWGRCYSBSM-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 471.54, ALogP 5.01, HBA 8, HBD 2, PSA 97.62, QED 0.36
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c1
InChIKey: UBZYZLLHTDJVEC-UKRRQHHQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.5, ALogP 2, HBA 6, HBD 1, PSA 72.8, QED 0.78
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc(F)cc1
InChIKey: KLUIYWPAJAVGAY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.47, ALogP 5, HBA 6, HBD 1, PSA 73.86, QED 0.54
Compound (SMILES): CSc1cccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)c1
InChIKey: RBEDNLGAXHWJNR-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 436.59, ALogP 4.13, HBA 7, HBD 1, PSA 75.94, QED 0.62
Compound (SMILES): Cc1nc2cnc(OCc3ccccc3)nc2n(CCC#N)c1=O
InChIKey: PKTGUGDBDRITEF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.34, ALogP 1.99, HBA 7, HBD 0, PSA 93.69, QED 0.71
Compound (SMILES): Cc1ccc(-n2nnnc2CNC(=O)c2ccccc2)cc1C
InChIKey: LSLJIYXEHSJTTJ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 307.36, ALogP 2.21, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCN1CCN(c2oc(-c3ccc(COc4ccccc4C)o3)nc2C#N)CC1
InChIKey: BDKJNOPSOSKJIR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.46, ALogP 3.84, HBA 7, HBD 0, PSA 78.67, QED 0.63
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1
InChIKey: GBVHENDUCYMPKO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.36, ALogP 3.13, HBA 5, HBD 0, PSA 49.58, QED 0.71
Compound (SMILES): CCCC1=Nc2cc(C(=O)NCc3ccc(OC)cc3)ccc2Sc2ccc(C)cc21
InChIKey: OKSGUEKNIWFCPK-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 430.57, ALogP 6.32, HBA 4, HBD 1, PSA 50.69, QED 0.5
Compound (SMILES): C[C@@H](C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccc(Br)cc1
InChIKey: GHDWIFTUSXQYGK-YGOACVGDSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.27, ALogP 3.72, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(C)c(Cl)c3)oc2c1
InChIKey: CNKSNPCCRAAWPE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.79, ALogP 4.62, HBA 3, HBD 1, PSA 59.31, QED 0.74
Compound (SMILES): COc1ncc2nc(-c3cccs3)c(=O)n(CCC#N)c2n1
InChIKey: CHYSVLFCRHFKET-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.34, ALogP 1.84, HBA 8, HBD 0, PSA 93.69, QED 0.73
Compound (SMILES): CCOc1ccc(-c2nonc2NC(=O)c2oc3ccc(Br)cc3c2C)cc1
InChIKey: KJKOCZVJGFRQTJ-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 442.27, ALogP 5.2, HBA 6, HBD 1, PSA 90.39, QED 0.46
Compound (SMILES): Fc1ccc(C(NCCc2ccccc2)c2nnc(-c3ccccc3Cl)o2)cc1
InChIKey: UPYBXAYBVOGNNM-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 407.88, ALogP 5.45, HBA 4, HBD 1, PSA 50.95, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C(C)n1c(=O)cc(C(F)(F)F)c2c(C)nn(C)c21
InChIKey: WBZPGSNGNHNHBO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.83, ALogP 3.92, HBA 6, HBD 1, PSA 78.15, QED 0.66
Compound (SMILES): COC(=O)c1ccc(Cl)cc1NC(=O)NC(C)c1c(-n2cccc2)sc(C)c1C
InChIKey: JLVVGESCSCWCBT-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 431.95, ALogP 5.48, HBA 5, HBD 2, PSA 72.36, QED 0.53
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(CCc4ccccc4)c3n2)CC1
InChIKey: WXEZYUPAOWZIDG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.55, ALogP 2.91, HBA 8, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC(=O)N2
InChIKey: CBPJFPIVAIFMBD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 454.35, ALogP 4.16, HBA 4, HBD 2, PSA 84.5, QED 0.68
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O/N=C\[C@@H](C)[C@H](OCc2ccccc2)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: XYFCESQDYQMDNU-OIMFABPRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 565.62, ALogP 2.95, HBA 12, HBD 0, PSA 145.25, QED 0.15
Compound (SMILES): CC1CCC(NC(=O)CNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: FYNSRPYSNFNOMG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.42, ALogP 3.26, HBA 2, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCc2c(C)nc3cc(-c4ccc(Cl)cc4)nn3c2C)cc1
InChIKey: RMEVOHCDBPSZLF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 540.09, ALogP 5.27, HBA 6, HBD 1, PSA 96.67, QED 0.31
Compound (SMILES): COc1ncc2nc(CCc3ccccc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: JPQUFQDWHRTZHT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.4, ALogP 2.97, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1)c1nsc2ccccc12
InChIKey: MNOKULKGPVACHS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 442.54, ALogP 4.51, HBA 5, HBD 1, PSA 65.54, QED 0.51
Compound (SMILES): COCCNc1ncnc2ccc(-c3ccccc3C(F)(F)F)cc12
InChIKey: LHNAWLSHHUPHQG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.34, ALogP 4.37, HBA 4, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccc(Cl)cc3)nc3cncnc32)cc1
InChIKey: UVBFLTRPPDZPDY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.79, ALogP 3.5, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1
InChIKey: IFMQODYDAUKKEN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.49, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): Cc1ccc(Nc2c(-c3cccc(Cl)c3)nc3cccc(C)n23)cc1
InChIKey: IQOPNIHVRZGNAE-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 347.85, ALogP 6.02, HBA 3, HBD 1, PSA 29.33, QED 0.49
Compound (SMILES): S=C(NCCCNc1ccc(Br)cn1)NCCCc1c[nH]cn1
InChIKey: RFJRHSJTTWSUAM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase N370S mutant in spleen homogenates of patient with Gaucher disease using resorufin-beta-D-glucopyranoside as substrate after 20 mins fluorescence assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 397.35, ALogP 2.47, HBA 4, HBD 4, PSA 77.66, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(NCCc3ccccc3)n2)cc1OC
InChIKey: NGOBPCKJVHCMIK-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 403.4, ALogP 4.83, HBA 5, HBD 1, PSA 56.27, QED 0.61
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(CCC#N)c2n1
InChIKey: MZTHCPHJPIHVBW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.41, ALogP 2.32, HBA 7, HBD 1, PSA 96.49, QED 0.7
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1
InChIKey: ULFDPDSGMBYAAI-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 430.53, ALogP 3.61, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): COCCNC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1
InChIKey: DNZNADGMJRBVHM-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 411.51, ALogP 0.82, HBA 6, HBD 2, PSA 86.8, QED 0.49
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cn2nc(C)n3cccc3c2=O)c1
InChIKey: VRQQLVXLVOMMSV-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 324.34, ALogP 1.65, HBA 6, HBD 1, PSA 85.47, QED 0.74
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc3oc4c(c3c2)CCCC4)ccc1Cl
InChIKey: MAXYQFBUJLCUKL-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 375.88, ALogP 5.07, HBA 3, HBD 1, PSA 59.31, QED 0.69
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc3nc(O)c(O)nc3cc2C)c(C)c1
InChIKey: MKIJKHSEMHOEDN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.41, ALogP 2.77, HBA 6, HBD 3, PSA 112.41, QED 0.66
Compound (SMILES): CN(Cc1ccccc1)c1ccc(C(CC(N)=O)NC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIKey: QQWRHXKURLGHSS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 511.38, ALogP 4.34, HBA 5, HBD 2, PSA 118.57, QED 0.33
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1)c1cccc(Br)c1
InChIKey: YTEDDOHBUPMCQA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 462.13, ALogP 6.82, HBA 3, HBD 1, PSA 55.13, QED 0.36
Compound (SMILES): CCOc1ccc(-c2cc(-c3nc(-c4ccc(C)cc4)no3)[nH]n2)cc1
InChIKey: SUJSTLYCEVEFPS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.39, ALogP 4.5, HBA 5, HBD 1, PSA 76.83, QED 0.58
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc(NC(=O)c2nsc3ccccc23)cc1
InChIKey: VUAUVAIAWGFVHK-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 401.49, ALogP 4.79, HBA 4, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): CCC(CO)Oc1cc(NC(=O)c2cccc(OC)c2)c2ncn(C(C)C)c2c1
InChIKey: LWMUDICSDMKLIO-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 397.48, ALogP 4.03, HBA 6, HBD 2, PSA 85.61, QED 0.6
Compound (SMILES): CCN(C(=O)CSc1nc2ccccc2nc1Cc1cccc(OC)c1)c1cccc(C)c1
InChIKey: VFYVJRXRQMDIOK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 457.6, ALogP 5.68, HBA 5, HBD 0, PSA 55.32, QED 0.32
Compound (SMILES): COc1cccc(CNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)c1OC
InChIKey: QGRJMQAAUABQON-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.54, ALogP 3.21, HBA 7, HBD 1, PSA 107.73, QED 0.52
Compound (SMILES): Cc1ccc(Cc2nc3ccccc3nc2SCC(=O)NCCC(C)C)cc1
InChIKey: LKCIYUNHLKMYIY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.56, ALogP 4.78, HBA 4, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3[nH]nc(C)c3c(=N)n2-c2ccc(C)cc2)cc1
InChIKey: QXLXJUCQWUKNEC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.55, ALogP 4.14, HBA 6, HBD 3, PSA 99.45, QED 0.31
Compound (SMILES): Cc1ccccc1-c1[nH]c(C(=O)NCC2CCCO2)cc2c3ccccc3nc1-2
InChIKey: WEXUTYRSGLZPOA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.47, ALogP 4.55, HBA 3, HBD 2, PSA 67.01, QED 0.54
Compound (SMILES): Cc1ccccc1-c1nnc(CN2CCN(c3cc(Cl)ccc3C)CC2)o1
InChIKey: JWDNPPWAPVDSQU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.9, ALogP 4.33, HBA 5, HBD 0, PSA 45.4, QED 0.67
Compound (SMILES): Cn1nnnc1SCCNCc1cc(Br)ccc1OCc1ccccc1Cl
InChIKey: RNBLOOZQSRHHJW-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 468.81, ALogP 4.09, HBA 7, HBD 1, PSA 64.86, QED 0.38
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2c(F)cccc2F)cc1
InChIKey: LGFGVEORMFFFLX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 436.41, ALogP 5.61, HBA 4, HBD 2, PSA 80.57, QED 0.41