lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N2CCc3ccccc3C2)c2ccccc2n1
InChIKey: XMUWKNBBISWCEC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 394.47, ALogP 5.11, HBA 3, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): CCCS(=O)(=O)N1CC(=O)N(c2ccc(C)cc2)C(C)(C(=O)NC2CCCCCC2)C1
InChIKey: KZQBHVQKISSRBM-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 449.62, ALogP 2.98, HBA 4, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): Cc1ccccc1CNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIKey: LHSYPQZIFXZUIF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.51, ALogP 5.06, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): COc1cccc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)c1
InChIKey: IACZLTKFFUVRIV-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 361.4, ALogP 4.55, HBA 5, HBD 0, PSA 53.6, QED 0.45
Compound (SMILES): CC(C)CCNC(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIKey: WBBVLJJWUWGBGJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.56, ALogP 4.64, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)NCc2nc3cccnc3n2Cc2ccc(C)cc2)cc1
InChIKey: PUSTVRZILBNOAC-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 400.48, ALogP 3.66, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): COc1ccc(OC)c(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1
InChIKey: LFQDRZKYWOBANR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.81, ALogP 3.14, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): O=C(NNC(=O)c1ccc[nH]1)c1cc(Cl)cc(Cl)c1
InChIKey: BIIPIVBSLKFFIW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.13, ALogP 2.4, HBA 2, HBD 3, PSA 73.99, QED 0.74
Compound (SMILES): COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc(OC)c(OC)c3)C2)cc1
InChIKey: ATLWRDUNQUAHDT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.44, ALogP 3.25, HBA 6, HBD 1, PSA 97.66, QED 0.71
Compound (SMILES): COCc1n[nH]c2c1C(c1ccnc3ccccc13)C(C#N)=C(N)O2
InChIKey: UONOBGKRLGWJEE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.35, ALogP 2.32, HBA 6, HBD 2, PSA 109.84, QED 0.76
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1F
InChIKey: NIVRHNCCZCOSEE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.43, ALogP 5.46, HBA 2, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: BFCBUHHGWNWSFX-RMKNXTFCSA-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 375.41, ALogP 1.61, HBA 5, HBD 2, PSA 132.4, QED 0.43
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N1CCc2ccccc2C1
InChIKey: BRFHWWJKHQCZRX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.33, ALogP 2.85, HBA 4, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): Cc1cc(NS(=O)(=O)N(C)C)ccc1C(C)C
InChIKey: PKPBYXIZLNXVOK-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 256.37, ALogP 2.34, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): O=C(N1CCOCC1)n1nnc2ccccc21
InChIKey: PBCRZPKNXYHOCP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 232.24, ALogP 0.73, HBA 5, HBD 0, PSA 60.25, QED 0.67
Compound (SMILES): COC(=O)/C=C/CC(C)OS(N)(=O)=O
InChIKey: PKKILKDDSXWIEY-HWKANZROSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 223.25, ALogP -0.29, HBA 5, HBD 1, PSA 95.69, QED 0.51
Compound (SMILES): Cc1cccnc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: SQEVRJGQDVQFKB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.71, ALogP 3.69, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2)c(C)o1
InChIKey: RUQNIAMSVQOXIU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.28, ALogP 2.83, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3cccs3)o2)c1
InChIKey: CVMVQTVLUMJXQF-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.42, ALogP 3.84, HBA 6, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): CCOc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc3c4c(cccc24)CC3)C1=O
InChIKey: UERKEUZFSMPVBM-RGEXLXHISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.45, ALogP 4, HBA 4, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1ccco1
InChIKey: UHXZXBLFBFMHIY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.46, ALogP 3.8, HBA 5, HBD 2, PSA 84.23, QED 0.7
Compound (SMILES): COc1cc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)ccc1O
InChIKey: JWWHLDSWTPNVCQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.88, ALogP 3.55, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): CC(=O)Nc1ccn(-c2ccccc2)n1
InChIKey: AJAGRYDBLGRURH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 201.23, ALogP 1.83, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): COc1ccc(CN(C(=O)c2ccccc2F)C2CCS(=O)(=O)C2)cc1
InChIKey: ARWQIUKZZYTWGF-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 377.44, ALogP 2.66, HBA 4, HBD 0, PSA 63.68, QED 0.8
Compound (SMILES): Nc1cccc(Nc2ccccc2)c1
InChIKey: VJTZHXQAZLGBHV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 184.24, ALogP 3.01, HBA 2, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCC(=O)N2C(C)C)cc1
InChIKey: AORGQHGLPNHOTR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.39, ALogP 2.05, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): Cc1nc(NCCN2CCOCC2)c2nnn(Cc3c(F)cccc3Cl)c2n1
InChIKey: ICMCWRWDMMRAFI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.87, ALogP 2.11, HBA 8, HBD 1, PSA 80.99, QED 0.67
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: WBYAGEJSHNRQAE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.43, ALogP 1.72, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N=C(CSC(N)=O)Nc2ccccc2)cc1
InChIKey: IDFIFTQBMBQXDN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.46, ALogP 3.01, HBA 4, HBD 2, PSA 101.62, QED 0.63
Compound (SMILES): N#Cc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1C(F)(F)F
InChIKey: KZWUKANMYHSJLO-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Luminescence dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase: synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 377.35, ALogP 4.86, HBA 6, HBD 3, PSA 89.17, QED 0.61
Compound (SMILES): CCc1cccc2nc3c(c([Si](C)(C)C)c12)Cn1c-3cccc1=O
InChIKey: YWMIXGFRIQPZMT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.5
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(N)=O
InChIKey: LGRQNAGPQPSKFI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 422.53, ALogP 2.56, HBA 6, HBD 1, PSA 115.78, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)Cc2ccccc2F)cc1
InChIKey: RGGLNHBGQFNARU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.53, ALogP 3.58, HBA 3, HBD 0, PSA 57.69, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C(=O)N2CCOCCOCCOCC2)C(C)C)cc1
InChIKey: HKUOYGONOPCVPJ-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 428.55, ALogP 1.19, HBA 6, HBD 1, PSA 94.17, QED 0.76
Compound (SMILES): Cc1ccc(OCC(=O)N2CCCCC2)c(Br)c1
InChIKey: CWXGKTYLHLGAPW-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.21, ALogP 3.15, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(N)=O)C1
InChIKey: MRJHEYUFJPRHES-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 448.57, ALogP 1.87, HBA 6, HBD 2, PSA 112.81, QED 0.73
Compound (SMILES): COc1ccc(C2=NOC(Cn3c(=O)cc(C)c4ccccc43)C2)c(OC)c1
InChIKey: XMAQPTVUCNWFCP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.43, ALogP 3.52, HBA 6, HBD 0, PSA 62.05, QED 0.68
Compound (SMILES): COc1cccc(-c2cc(O)c3cc(NC(=O)c4ccc(Cl)cc4)ccc3n2)c1
InChIKey: FXHCWFHRHJIQCC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.85, ALogP 5.52, HBA 4, HBD 2, PSA 71.45, QED 0.47
Compound (SMILES): CC(=O)NC(c1cc(F)c2cccnc2c1O)C1CC1
InChIKey: ZEHVZFOUJRAJHQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.3, ALogP 2.67, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): NC(=O)Cn1c(=O)oc2ccccc21
InChIKey: QJVVVJOLMXARCO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 192.17, ALogP 0.08, HBA 4, HBD 1, PSA 78.23, QED 0.73
Compound (SMILES): Cn1c(=O)cc(SCC(=O)NCCCN2CCOCC2)c2ccc(Cl)cc21
InChIKey: LFIGOPUQSSVGOM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.94, ALogP 2.12, HBA 6, HBD 1, PSA 63.57, QED 0.56
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)C(C#N)=C(SCC(=O)NC2CC2)N1
InChIKey: WUIBLIMGBMEKLB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.55, ALogP 3.43, HBA 6, HBD 3, PSA 106.91, QED 0.6
Compound (SMILES): CCc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)nc2S)cc1
InChIKey: NYIUUBLYXKUNFX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.39, ALogP 4.3, HBA 5, HBD 1, PSA 60.96, QED 0.44
Compound (SMILES): COc1cc(CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc(OC)c1OC
InChIKey: VTVKRAOVSDSBDG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 527, ALogP 2.87, HBA 8, HBD 1, PSA 120.47, QED 0.47
Compound (SMILES): CC1=NC(=O)C(N=Nc2ccccc2)N1c1ccccc1
InChIKey: HVTKMMYIUYGONQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.31, ALogP 3.56, HBA 4, HBD 0, PSA 57.39, QED 0.81
Compound (SMILES): O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCc1ccccc1
InChIKey: AWSQIJSTKNLFMP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.83, ALogP 3.16, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(N4CCC(C(=O)O)CC4)c3c2)cc1
InChIKey: HOUQLBWECNACGO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.47, ALogP 3.3, HBA 5, HBD 1, PSA 86.63, QED 0.72
Compound (SMILES): CC1CCc2c(sc(NC(=O)CSc3nc[nH]n3)c2C#N)C1
InChIKey: PDJOHLRFTROLDZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 333.44, ALogP 2.59, HBA 6, HBD 2, PSA 94.46, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: DBRCQIUWUZICTJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 457.55, ALogP 3.43, HBA 6, HBD 1, PSA 101.74, QED 0.56
Compound (SMILES): CCc1cc2ccccc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: NJYSCYPHBCFURR-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 409.51, ALogP 3.47, HBA 5, HBD 0, PSA 66.65, QED 0.6
Compound (SMILES): CCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O
InChIKey: CVGLJDNSQWTQAP-UHFFFAOYSA-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 430.34, ALogP 4.98, HBA 4, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): Cc1cc(C)nc(Nc2ncc(O)n2-c2ccc(C)c(C)c2)n1
InChIKey: HGOUFOWEIFBTND-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 309.37, ALogP 3.35, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)O
InChIKey: LAYFCLYEMCJTRA-ABAIWWIYSA-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 259.31, ALogP 1.86, HBA 2, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): C=Cc1ccc(S(=O)(=O)O)cc1
InChIKey: MAGFQRLKWCCTQJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 184.22, ALogP 1.58, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): CS(=O)(=O)NCCSc1nnnn1-c1ccccc1
InChIKey: ACJCKTBULWPNCP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.38, ALogP 0.3, HBA 7, HBD 1, PSA 89.77, QED 0.61
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NC3CCCC3)cc2CC1C
InChIKey: YFUGMDFHRJBNQG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.52, ALogP 2.6, HBA 4, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): Cc1ccc(CNC(=O)c2coc(=O)c3ccccc23)o1
InChIKey: OQMPGXNNSYVJCT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.28, ALogP 2.62, HBA 4, HBD 1, PSA 72.45, QED 0.8
Compound (SMILES): N#C/C(=C/Nc1ccccc1C(=O)O)C(N)=O
InChIKey: ZCFPNBWAUQXCAW-SREVYHEPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 231.21, ALogP 0.69, HBA 4, HBD 3, PSA 116.21, QED 0.52
Compound (SMILES): O=C(O)C1CCN(c2ncnc3ccc(-c4ccccc4C(F)(F)F)cc23)CC1
InChIKey: GYJAIXHAWMVGTO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.39, ALogP 4.62, HBA 4, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): C=C1CCc2c([nH]c3ccc(OCC(C)C)cc23)C1=O
InChIKey: ZWJPRXUXVGPEJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.34, ALogP 3.89, HBA 2, HBD 1, PSA 42.09, QED 0.86
Compound (SMILES): CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1O
InChIKey: HHEIDBHTBYCVHS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.55, ALogP 5.11, HBA 5, HBD 1, PSA 66.84, QED 0.73
Compound (SMILES): C=CSc1sc(Cl)c(N(CC)CC)c1[N+](=O)[O-]
InChIKey: LINRJQXYQHMTQH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.81, ALogP 4.39, HBA 5, HBD 0, PSA 46.38, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: CNYDEGWAAROCKF-VMPITWQZSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 379.5, ALogP 3.35, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(N(C)C)cc2)OC1=S
InChIKey: OWEKIJTVEPVMLJ-DHZHZOJOSA-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 262.33, ALogP 1.87, HBA 4, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): N#Cc1ccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1
InChIKey: JQWVWGZEWNTBOS-PTIBCQCYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.11, ALogP 7.68, HBA 3, HBD 0, PSA 39.92, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(-c3ccc(Cl)cc3)cc2N)cc1
InChIKey: UBXDSOIZJLMFPV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.83, ALogP 3.03, HBA 6, HBD 1, PSA 87.21, QED 0.77
Compound (SMILES): COC(=O)c1ccc(CNC(=O)Cn2nnnc2CN(C)C(C)C)cc1
InChIKey: KOLKJVVXDLTLAQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.42, ALogP 0.62, HBA 8, HBD 1, PSA 102.24, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c1C
InChIKey: RKGQNIQBHJAFRY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.37, ALogP 3.4, HBA 5, HBD 1, PSA 77.13, QED 0.62
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cc(C)on2)n1
InChIKey: HZJYOKODVJEGCS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 278.34, ALogP 2.12, HBA 6, HBD 1, PSA 80.91, QED 0.68
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3[S+]([O-])c3ccc(C(=O)N(C)Cc4ccccc4)cc32)c1
InChIKey: NDDYJHKYUDBURU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 508.64, ALogP 5.9, HBA 3, HBD 0, PSA 63.68, QED 0.32
Compound (SMILES): Cc1cc(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
InChIKey: WESCNKPYTMFUIY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.41, ALogP 2.41, HBA 6, HBD 1, PSA 65.59, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: AUAYMJLUZNBPQT-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 243.31, ALogP 2.84, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC(=O)OC)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12
InChIKey: GJYFABQGXJFPBM-ACFKGSFHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 530.58, ALogP 2.45, HBA 9, HBD 0, PSA 135.12, QED 0.28
Compound (SMILES): N=C(NOC(=O)c1ccc(Br)cc1)c1ccncc1
InChIKey: PKILLTJAGYUDIJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 320.15, ALogP 2.53, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCN(CC(=O)NNc2ccccc2)C1=O.O=CO
InChIKey: HCVMMHUGIYWRSQ-SLHAJLBXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 97700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 361.45, ALogP 0.23, HBA 5, HBD 4, PSA 102.57, QED 0.52
Compound (SMILES): COC(=O)CCC(=O)c1oc2ccc(OC)cc2c1N
InChIKey: LKHCWMSDKRCJDR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.28, ALogP 2.16, HBA 6, HBD 1, PSA 91.76, QED 0.66
Compound (SMILES): CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PAOANWZGLPPROA-KCXPTXFHSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C2=O)c(C)c1
InChIKey: GOGMNEZMKOGPJX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.99, ALogP 5.99, HBA 5, HBD 0, PSA 63.16, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)on2)c(OC)c1
InChIKey: MYKFBKYCDBCZGA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.26, ALogP 2.25, HBA 5, HBD 1, PSA 73.59, QED 0.91
Compound (SMILES): Cc1cc(C)c(C)c(OCCCn2ccnc2)c1
InChIKey: KHQXJRWJHCVXGZ-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 244.34, ALogP 3.28, HBA 3, HBD 0, PSA 27.05, QED 0.75
Compound (SMILES): Cc1cccc(NCCNc2cccc(C)c2)c1
InChIKey: WXEZZUDLDARSKV-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.35, ALogP 3.83, HBA 2, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): Cc1ccc(C(C)NC(=O)c2c(C)noc2C)cc1C
InChIKey: VFFXIEGSTBDXGR-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 272.35, ALogP 3.4, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CCN(CC)CCn1nc2c3c(cccc3c1=O)-c1ccccc1-2
InChIKey: XNRPWZMOVUAHLY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.41, ALogP 3.39, HBA 4, HBD 0, PSA 38.13, QED 0.57
Compound (SMILES): CN(CCC#N)C(=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: BPQXSEFBTATIND-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.43, ALogP 2.29, HBA 4, HBD 1, PSA 90.27, QED 0.8