lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(F)c(F)c2)c1
InChIKey: UNDLOMMQYTXOES-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 422.39, ALogP 5.22, HBA 4, HBD 2, PSA 80.57, QED 0.46
Compound (SMILES): COc1cccc(-c2nc(SCc3ccc(C)cc3)n3[nH]c(=O)cc3n2)c1
InChIKey: YZWXBLFIFCQXTM-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 378.46, ALogP 3.69, HBA 6, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(c3nc4ccc(C)cc4n4cnnc34)CC2C)c1
InChIKey: RYLSZBMQZVSCGU-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 372.48, ALogP 3.61, HBA 6, HBD 0, PSA 49.56, QED 0.54
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2C=C3CCC4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: MYEJFUXQJGHEQK-BVLCKXLMSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 530.66, ALogP 3.01, HBA 8, HBD 4, PSA 129.59, QED 0.44
Compound (SMILES): COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(=O)O)cc1)c1ccccc12
InChIKey: GBDSDSSPYNQXEN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay
Measurement: IC50 = 79100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 439.45, ALogP 4.18, HBA 6, HBD 2, PSA 122.91, QED 0.45
Compound (SMILES): COc1cc(O)ccc1-c1nc2ccc(Br)cn2c1Nc1ccccc1C
InChIKey: SSJJQZJGZDYINO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.3, ALogP 5.53, HBA 5, HBD 2, PSA 58.79, QED 0.45
Compound (SMILES): COc1ccc(C2Sc3ccccc3N=C3C2=C(O)c2ccccc23)c(OC)c1OC
InChIKey: CNKQJKURHKNBEP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.51, ALogP 5.96, HBA 6, HBD 1, PSA 60.28, QED 0.55
Compound (SMILES): COc1ccccc1-c1nc(NCCNC(C)=O)c2ccccc2n1
InChIKey: CWSSXUOGGOYPHI-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 336.4, ALogP 2.85, HBA 5, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]3CC[C@H]12)OCc1ccccc1
InChIKey: SQASUMDIRUSLRF-OBKUKQBPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 569.61, ALogP 4.02, HBA 8, HBD 3, PSA 137.76, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccccc3)c(-c3ccc(F)cc3)[nH]2)cc1OC
InChIKey: GYJJUBVUEBESIJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.53, ALogP 5.63, HBA 5, HBD 2, PSA 76.24, QED 0.33
Compound (SMILES): COCCn1c(=O)cnc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: BXGMZLQORCMYJB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.75, ALogP 2.28, HBA 7, HBD 0, PSA 79.13, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4ccc(C(C)C)cc4)cc3c2=O)cc1
InChIKey: OXQQFTFCVSDWJM-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 489.6, ALogP 4.69, HBA 4, HBD 3, PSA 108.13, QED 0.35
Compound (SMILES): CC(Oc1ccc(F)cc1)C(=O)Nc1nc(-c2ccc(F)cc2)ns1
InChIKey: AYOBOQUKCYWEOV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.37, ALogP 3.89, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(C)c(CCC(=O)NCc3ccc(Cl)cc3)c(C)nc21
InChIKey: UGQOEHMVFAJESS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.93, ALogP 4.41, HBA 5, HBD 1, PSA 72.18, QED 0.52
Compound (SMILES): Cc1cc2c(cc1C)NC(CC(=O)Nc1cccc(Cl)c1)C(=O)N2
InChIKey: SSWCOFASPRFALU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.81, ALogP 3.72, HBA 3, HBD 3, PSA 70.23, QED 0.8
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc12
InChIKey: IGNULGUVALIRET-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.31, ALogP 6.99, HBA 3, HBD 2, PSA 54.02, QED 0.36
Compound (SMILES): FC(F)(F)c1ccccc1-c1cncnc1-n1ccnc1
InChIKey: FRGHEIAXPCGZAL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.25, ALogP 3.35, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccccc4Cl)cc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1
InChIKey: CZOOGPFLESIXHH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 587.46, ALogP 5.34, HBA 6, HBD 2, PSA 102.2, QED 0.27
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3ncnc4onc(C)c34)CC2)c1
InChIKey: NCOQCGQZUHJNIZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.4, ALogP 2.87, HBA 6, HBD 0, PSA 58.29, QED 0.72
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C\C(Cl)=C\c2ccccc2)SC1=S
InChIKey: MCHHFMHMHNSGHH-TVRQEHKRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  36210 nM (pChEMBL 4.440999984741211)
Descriptors: MW 367.88, ALogP 3.88, HBA 4, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(NC3CCNCC3)c3ccccc3n2)cc1
InChIKey: WUWPYCMVMNTIOK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.48, ALogP 3.16, HBA 5, HBD 2, PSA 70.15, QED 0.73
Compound (SMILES): O=C(Oc1ccccc1)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
InChIKey: DIHZRGDOROQHOP-FQEVSTJZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.42, ALogP 3.57, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(-c2ccccc2)[nH]1
InChIKey: OZRXEONHFYXJAG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.46, ALogP 3.35, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C)c3n2)cc1
InChIKey: DZXAARYNIBUPEZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 449.54, ALogP 4.2, HBA 8, HBD 1, PSA 99, QED 0.33
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(Nc4cccc(OC)c4)nc32)c1
InChIKey: DKVNAGXTJUWVGQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.44, ALogP 3.3, HBA 8, HBD 1, PSA 91.16, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2CC)cc1
InChIKey: ZLZAAJOOEVUDRL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 497.58, ALogP 3.14, HBA 9, HBD 2, PSA 124.44, QED 0.31
Compound (SMILES): COC1=C[C@H]2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CCN3C)CC1=O
InChIKey: INYYVPJSBIVGPH-QUJCMNEKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.4, ALogP 2.02, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCC(C)CC3)nn2)c1
InChIKey: PWMNHSSVAAGYDZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.54, ALogP 4.33, HBA 6, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccccc1
InChIKey: WPHNNNSMXMVSEU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.35, ALogP 1.34, HBA 4, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): C#CCOc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1
InChIKey: NMDGJMYTCMZYQI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.44, ALogP 3.07, HBA 6, HBD 1, PSA 81.93, QED 0.7
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C(=O)N4CCC(C)CC4)c(C)n(C)c3C)CC2)c1
InChIKey: FAMJGTYHWGOJLC-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 486.68, ALogP 3.64, HBA 5, HBD 0, PSA 65.86, QED 0.66
Compound (SMILES): CC(C)(C)[C@@H]1CCC(=O)N(CC[C@H](Sc2ccccc2)c2ccccc2)CC1
InChIKey: UODHBKAFNBRALE-GGAORHGYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3946 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.61, ALogP 6.58, HBA 2, HBD 0, PSA 20.31, QED 0.51
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cnc(Nc3ccc(C)c(Cl)c3)c3ccccc23)c1
InChIKey: NCDRDMGKGWJWHJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.92, ALogP 6.21, HBA 5, HBD 2, PSA 72.48, QED 0.37
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: KNDKDQRQDKHBKV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.57, ALogP 5.21, HBA 3, HBD 0, PSA 28.48, QED 0.59
Compound (SMILES): Cc1ccccc1-c1nc(NC2CC2)c2ccccc2n1
InChIKey: NBYOHLXUIGJCAC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.36, ALogP 4.18, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc3c(N)c(C(=O)Nc4cc(F)ccc4C)sc3n2)cc1
InChIKey: GULKVHCQXNXCCJ-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 407.47, ALogP 5.25, HBA 5, HBD 2, PSA 77.24, QED 0.48
Compound (SMILES): CC(=O)[C@@H]1[C@H]2[C@H](C(=O)[C@H]3OC[C@@H]2O3)[C@H]2C=Cc3ccccc3N21
InChIKey: JMYRQFURESEJJS-SVMIPSPUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.34, ALogP 1.42, HBA 5, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): CNc1nc(-c2cccc(C#N)c2)nc2ccccc12
InChIKey: GKKXDQMITYOQAS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 3.21, HBA 4, HBD 1, PSA 61.6, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(=O)n3ncnc3[nH]2)cc1
InChIKey: ZGISPQSJTFPKIQ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Radiochemical Assay: Purified PASK (UniProt #Q96RG2; human recombinant N-terminal GST tagged construct, residues 879-1323) from insect cells (final concentration 5 nM) is added to freshly prepared Base Reaction Buffer containing 20 mM HEPES (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO and Myelin Basic Protein (20 μM final). Test compounds in DMSO are then added and the mixture, followed by delivery of 33P-ATP (specific activity 0.01 μCi/μl final) to initiate the reaction. The kinase reaction is incubated for 120 min at room temperature. The entire reaction mixture is washed through onto a P81 Phosphocellulose paper and washed three times for 10 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 242.24, ALogP 1.09, HBA 5, HBD 1, PSA 72.28, QED 0.73
Compound (SMILES): COc1ccc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(C[C@H]3CCCO3)c2=O)cc1
InChIKey: QHKSTJMBLGQERY-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 464.91, ALogP 4.49, HBA 8, HBD 0, PSA 88.36, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)NCCc3ccccc3)ccc2F)cc1
InChIKey: NKYZUKHGGRXDQP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.54, ALogP 4.72, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): Nc1nc(N)nc(-c2cc(O)ccc2O)n1
InChIKey: FFMXQJGTUTXUCC-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  1089 nM (pChEMBL 5.9629998207092285)
Descriptors: MW 219.2, ALogP 0.11, HBA 7, HBD 4, PSA 131.17, QED 0.5
Compound (SMILES): Cc1ccccc1OCCn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: QNDBBQYNWDYVQT-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 345.4, ALogP 4.85, HBA 4, HBD 0, PSA 44.37, QED 0.47
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2(=O)=O
InChIKey: RDJMEUYFOHYYET-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 580.15, ALogP 5.72, HBA 5, HBD 1, PSA 86.79, QED 0.35
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)c1
InChIKey: YOJVCXXIKAIFDE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.43, ALogP 2.97, HBA 5, HBD 1, PSA 65.26, QED 0.6
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1
InChIKey: ZVJZMPRGIKHEDZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.56, ALogP 5.24, HBA 4, HBD 1, PSA 75.71, QED 0.35
Compound (SMILES): COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(N(C)C)nc32)c1
InChIKey: JXCOICYQIJLGIS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.09, HBA 7, HBD 0, PSA 73.14, QED 0.46
Compound (SMILES): CCc1nnc(SC(CC)C(=O)NCCOC)c2cc3occc3n12
InChIKey: MSYQZQOETYQSKO-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 362.46, ALogP 2.67, HBA 7, HBD 1, PSA 81.66, QED 0.49
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: JPJOJIPNBUUWJQ-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 370.52, ALogP 3.13, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CNc1ncnc2ccc(-c3ccccc3C)cc12
InChIKey: SFYSYDNYJCSCTC-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 249.32, ALogP 3.65, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): c1csc(CN2CCCC3(CCNCC3)C2)n1
InChIKey: YFAXXUQQUXYGEV-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.4, ALogP 2.11, HBA 4, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: JUBNVWGVNWIXMB-IRXDYDNUSA-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 355.31, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)c1
InChIKey: CYYXBKREDORJCJ-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 443.5, ALogP 4.39, HBA 4, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1F
InChIKey: KHEHJDIHTJIXGC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.55, ALogP 4.47, HBA 4, HBD 2, PSA 95.16, QED 0.44
Compound (SMILES): CC(C)C1=CC2=CCC3[C@@](C)(CCC[C@@]3(C)C(=O)O)C2CC1
InChIKey: RSWGJHLUYNHPMX-ZYKFHVCXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.46, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCc3cccc(OC)c3)c3ccccc3c2=O)cc1
InChIKey: NISFPAXGHCEJPV-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 414.46, ALogP 3.94, HBA 5, HBD 1, PSA 69.56, QED 0.52
Compound (SMILES): N=c1ccn2c(n1)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H]12
InChIKey: BBDAGFIXKZCXAH-ZAKLUEHWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 225.2, ALogP -1.63, HBA 7, HBD 3, PSA 100.59, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIKey: NQOIAKDNIRQVHH-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 364.4, ALogP 4.79, HBA 3, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(-c3ccc(OC)cc3)c2=O)cc1
InChIKey: MWORENZCEPQGMT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 458.52, ALogP 2.61, HBA 9, HBD 0, PSA 85.61, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)c1c(NCc2ccc(OC)c(OC)c2OC)sc2c1CCCC2
InChIKey: ITQSBAOALCHXHR-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 482.6, ALogP 5.53, HBA 7, HBD 2, PSA 78.05, QED 0.42
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1
InChIKey: KBVJXWNTEXFPTC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.43, ALogP 2.39, HBA 7, HBD 1, PSA 75.94, QED 0.57
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)c1
InChIKey: KAYPYRGLYHVOCP-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 395.48, ALogP 4.05, HBA 6, HBD 2, PSA 92.18, QED 0.64
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)C(NC(=O)OCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: DSCPSYDRRKGPJO-VPGOSRHUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.62, ALogP 7.93, HBA 2, HBD 1, PSA 38.33, QED 0.35
Compound (SMILES): CCCCN(CC)C(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C
InChIKey: WTBARZPUKQKEKQ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.52, ALogP 4.15, HBA 6, HBD 0, PSA 69.36, QED 0.44
Compound (SMILES): COc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(CCC#N)c2n1
InChIKey: KMMKFYBNXGYVHA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.38, ALogP 2.27, HBA 8, HBD 0, PSA 98.62, QED 0.55
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1
InChIKey: JJSFGTOEWWPNLL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 503.65, ALogP 5.13, HBA 6, HBD 1, PSA 63.05, QED 0.32
Compound (SMILES): COc1cccc(-c2cc(=O)c3cc(NC(=O)c4ccc(C)cc4)ccc3[nH]2)c1
InChIKey: HYCDIEDUZPCCNW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.44, ALogP 4.76, HBA 3, HBD 2, PSA 71.19, QED 0.53
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCCOC(C)C)c(=O)c3c2)cc1
InChIKey: DLTWGLSNIYCMBZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.58, ALogP 3.44, HBA 5, HBD 3, PSA 117.36, QED 0.39
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21
InChIKey: LUZRJRNZXALNLM-WHVWHDPISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1csnn1)CC2
InChIKey: DJVWPUSRYBZQQL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.52, ALogP 3.07, HBA 6, HBD 0, PSA 58.56, QED 0.81
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)c1c(O)cc(O)cc1O
InChIKey: POUZLUJYBWGJJO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.69, ALogP 2.88, HBA 4, HBD 3, PSA 77.76, QED 0.75
Compound (SMILES): Cc1ccc2nc(-c3ccc(O)cc3)c(Nc3ccc4c(c3)OCO4)n2c1
InChIKey: VEZNIGFZBHOYSN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.39, ALogP 4.49, HBA 6, HBD 2, PSA 68.02, QED 0.56
Compound (SMILES): NCCC[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: XHQCNFWOJDMIMV-UNFHNMBFSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 803.96, ALogP -2.56, HBA 12, HBD 12, PSA 316.43, QED 0.05
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: JTQZMEBREINHDO-UHFFFAOYSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.37, ALogP 1.98, HBA 7, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): COCCn1c(=O)c(C)nc2cnc(N3CCOCC3)nc21
InChIKey: IBDIMKNKZNFYQB-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.34, ALogP -0.02, HBA 8, HBD 0, PSA 82.37, QED 0.78
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(Oc3ccccc3)nc2n1C1CC1
InChIKey: MAGGFPIEEBSEFU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.83, ALogP 4.63, HBA 6, HBD 0, PSA 69.9, QED 0.51
Compound (SMILES): Cn1c2ccccc2c(=O)c2ccc(C#Cc3ccccn3)cc21
InChIKey: MRTMIRAOGXBYNB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.36, ALogP 3.49, HBA 3, HBD 0, PSA 34.89, QED 0.37
Compound (SMILES): C[C@H]1CN(S(=O)(=O)c2cccc3cnccc23)CCN1
InChIKey: QGSCXAWTTISKLF-NSHDSACASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): CCSc1ncc(Cl)c(C(=O)N(Cc2ccccc2)Cc2ccco2)n1
InChIKey: FFKLLTTYYGDUJM-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 387.89, ALogP 4.68, HBA 5, HBD 0, PSA 59.23, QED 0.43
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nccc(-n3ccnc3)n2)cc1
InChIKey: UPMJUAFKKTVDIK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.33, ALogP 2.03, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): CCN1CCN(C(c2cccc(OC)c2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1
InChIKey: VYXUTACJQMWABY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.54, ALogP 3.24, HBA 7, HBD 1, PSA 71.08, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4ccc(F)cc4)oc3c2)cc1
InChIKey: ULHBDMPANOBSKP-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 382.42, ALogP 4.74, HBA 4, HBD 1, PSA 72.2, QED 0.55
Compound (SMILES): Cc1ccc(-c2cn(-c3cccc(Cl)c3)c(S(=O)(=O)CC(=O)Nc3ccccc3F)n2)cc1
InChIKey: UBAGOEJSRNZERY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 483.95, ALogP 5.05, HBA 5, HBD 1, PSA 81.06, QED 0.42
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIKey: RUJBKZIRPDMNBA-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 440.48, ALogP 2.65, HBA 8, HBD 1, PSA 75.94, QED 0.53
Compound (SMILES): C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)OP(=O)([O-])O.[Na+]
InChIKey: XBUIKNRVGYFSHL-IAVQPKKASA-M
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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.39, ALogP 1.06, HBA 7, HBD 5, PSA 153.75, QED 0.14
Compound (SMILES): Cc1cccc(CNc2cc(-c3ccccc3C)ncn2)c1
InChIKey: PSTBLJQEGSSTRM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.38, ALogP 4.37, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=C(CCCn1c(=O)c2cccn2c2ccccc21)Nc1cccc(Cl)c1
InChIKey: ZHTFDLFUHSOVOJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.85, ALogP 4.33, HBA 4, HBD 1, PSA 55.51, QED 0.56
Compound (SMILES): O=C(CSCc1ccc(F)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIKey: JYNMIFJCOQAJBH-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 464.99, ALogP 6.37, HBA 2, HBD 1, PSA 36.1, QED 0.37
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2ccco2)CC3)c1
InChIKey: GUEYMPBUFAQVJQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.46, ALogP 3.7, HBA 4, HBD 1, PSA 89.58, QED 0.84
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)C(O)C(O)C(=O)O
InChIKey: QCBGTQHGJQLHSY-WVVAGBSPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  39968 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): CCN1CCN(C(c2ccc(OC)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIKey: DGKRQOLBLRMHDH-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 415.53, ALogP 2.24, HBA 7, HBD 1, PSA 67.17, QED 0.71