lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)c([N+](=O)[O-])c(NCCc2ccccc2)c2ccccc21
InChIKey: XLDLYOIHUDRJOB-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 337.38, ALogP 3.58, HBA 5, HBD 1, PSA 77.17, QED 0.55
Compound (SMILES): CC(OC(=O)c1cccs1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: OZSFUQSKISBRDP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.44, ALogP 4.06, HBA 6, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): C[C@H](c1ccccc1)n1nnc(COCc2ccccc2)c1C#CCOCc1ccccc1
InChIKey: DJIFIECNPHKMJV-HSZRJFAPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 437.54, ALogP 5.17, HBA 5, HBD 0, PSA 49.17, QED 0.27
Compound (SMILES): CCCN1C(=O)C2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCO
InChIKey: KMWYKWVMDCIOCL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.42, ALogP 2.24, HBA 5, HBD 1, PSA 91.06, QED 0.72
Compound (SMILES): Cc1cccc(C)c1OCC(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: OBQHZKQUWROSCV-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 369.37, ALogP 2.44, HBA 6, HBD 1, PSA 90.93, QED 0.62
Compound (SMILES): Cc1sc2c(c1C)C(=O)NC(c1ccccc1F)N2
InChIKey: WXXLTKXXCJRALK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.34, ALogP 3.36, HBA 3, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc(-c2c(S(=O)(=O)c3ccccc3)cnn2-c2ccccc2)cc1
InChIKey: XDBWKMIEQBYKDT-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 390.46, ALogP 4.38, HBA 5, HBD 0, PSA 61.19, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3C)c(=O)n(C)c2=O)cc1
InChIKey: BOXLXBNEARLSGN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.27, ALogP 2.56, HBA 6, HBD 1, PSA 85.99, QED 0.69
Compound (SMILES): Cc1cccc(-n2nnc(C(=O)NCc3ccccc3Cl)c2N)c1
InChIKey: FKKTVVSOPXUAIL-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 341.8, ALogP 2.74, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)C(F)(F)F)[nH]2)cc1
InChIKey: WDERUWJPPGBPSP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 267.25, ALogP 3.99, HBA 1, HBD 1, PSA 32.86, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)c1cc(Br)ccc1Cl
InChIKey: WEJVRROOYASTLS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.6, ALogP 4.36, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCOC(=O)C1CCCN(Cc2c[nH]nc2-c2ccc(F)cc2F)C1
InChIKey: LWOWFCKIPRAUGI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.38, ALogP 3.13, HBA 4, HBD 1, PSA 58.22, QED 0.84
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIKey: OLRUFFZRVNCYQH-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 442.95, ALogP 2.74, HBA 6, HBD 1, PSA 84.94, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: MHXZCMZRDXQNAD-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 459.54, ALogP 3.27, HBA 6, HBD 1, PSA 75.02, QED 0.56
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccccc1)C(=O)c1cccs1
InChIKey: ACPFNRHMOAPTCY-UYRXBGFRSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 355.42, ALogP 4.66, HBA 5, HBD 0, PSA 67.89, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(CN3CCC(CO)(CCOc4ccccc4)CC3)c(C)c2c1
InChIKey: JEJASUKMKLSUAG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.54, ALogP 4.53, HBA 4, HBD 2, PSA 57.72, QED 0.58
Compound (SMILES): CCCc1nc2ccccc2n1CC(O)COc1ccc(C(=O)OC)cc1
InChIKey: SDMPIHMYTJZRLX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 368.43, ALogP 3.22, HBA 6, HBD 1, PSA 73.58, QED 0.62
Compound (SMILES): Cc1cc(O)ccc1NC(=O)c1ccccc1
InChIKey: ZXKUBFNVCNOCSV-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  69060 nM (pChEMBL 4.160999774932861)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): Cc1cccc(N2CCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)c1
InChIKey: UEHFACRNZIXGJL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.47, ALogP 2.6, HBA 7, HBD 0, PSA 65.06, QED 0.53
Compound (SMILES): O=C(NCCc1cccs1)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIKey: XOYHFLYMYWLMQT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.38, ALogP 2.51, HBA 6, HBD 1, PSA 93.83, QED 0.64
Compound (SMILES): O=C(NCCc1ccc(F)cc1)C(=O)NCC(c1cccs1)S(=O)(=O)c1cccs1
InChIKey: CCUAVGUWVVGQFE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 466.58, ALogP 2.94, HBA 6, HBD 2, PSA 92.34, QED 0.5
Compound (SMILES): CN1C(=O)c2ccccc2Sc2ccc(NC(=O)Cc3c(F)cccc3Cl)cc21
InChIKey: GEWDGRQXRMBFLD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.9, ALogP 5.4, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(NCc3ccco3)n(S(C)(=O)=O)n2)cc1
InChIKey: HVHBSOWJDZIHBD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.39, ALogP 2.27, HBA 7, HBD 1, PSA 90.02, QED 0.77
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)CC2
InChIKey: DTCRRUVONQUHNA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.55, ALogP 5.27, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3CCOCC3)c2cc1OC
InChIKey: GXIYXTKEJHCQKQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.49, ALogP 3.56, HBA 8, HBD 0, PSA 75.17, QED 0.57
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(c2sccc2C)S1
InChIKey: XKHZNWOSHBTZBJ-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 283.38, ALogP 2.06, HBA 5, HBD 1, PSA 61.77, QED 0.86
Compound (SMILES): O=S(=O)(c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1)N1CCCCCC1
InChIKey: WUCCAZIZBNNRKS-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 477.65, ALogP 3.11, HBA 5, HBD 0, PSA 78, QED 0.64
Compound (SMILES): Cc1ccc(CNc2nc(-c3ccco3)nn2S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: UFCGQVROWAQAGY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.52, ALogP 4.85, HBA 7, HBD 1, PSA 90.02, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: ZCKWIRNYRQKPNV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.32, ALogP 3.56, HBA 3, HBD 2, PSA 79.29, QED 0.78
Compound (SMILES): COc1cc(OC)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1OC
InChIKey: FFVJSEIVXHMZCF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.43, ALogP 3.16, HBA 7, HBD 1, PSA 103.8, QED 0.85
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1
InChIKey: UOJQIDZZKDIHCQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.43, ALogP 2.17, HBA 5, HBD 1, PSA 84.94, QED 0.86
Compound (SMILES): COCc1cc(O)nc(Nc2nc3ccccc3o2)n1
InChIKey: LMCQRYZQZNPWBX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.26, ALogP 2.21, HBA 7, HBD 2, PSA 93.3, QED 0.75
Compound (SMILES): Cn1c(-c2ccccc2F)cc2onc(-c3ccccc3)c2c1=O
InChIKey: SJAVVISARLSGKI-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 320.32, ALogP 4, HBA 4, HBD 0, PSA 48.03, QED 0.56
Compound (SMILES): CC(C)(C)CC(=O)NC(=S)Nc1ccccc1[N+](=O)[O-]
InChIKey: JISRUGVRCQQNCK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.36, ALogP 2.84, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1
InChIKey: JJFJFDBDPWEXKA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.46, ALogP 2.59, HBA 9, HBD 0, PSA 87.72, QED 0.35
Compound (SMILES): O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)NC1CCCCC1
InChIKey: NJBUYYXFZJPOGS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.78, ALogP 3.84, HBA 4, HBD 2, PSA 80.05, QED 0.9
Compound (SMILES): CC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: LYIAFKNSSVTFMF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.33, ALogP 3.02, HBA 5, HBD 1, PSA 96.04, QED 0.65
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccccc3OC)n2)c(OC)c1
InChIKey: CNLCEEFHXLHMIL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.41, ALogP 3.78, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): CCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: BZCGWZZKBUVMFY-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 435.51, ALogP 3.59, HBA 5, HBD 0, PSA 91.19, QED 0.53
Compound (SMILES): Cc1nc2ccccn2c1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: ZPTLKCGKSDZVKI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.33, ALogP 2.67, HBA 5, HBD 1, PSA 64.86, QED 0.79
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(F)cc2F)o1)c1nc2ccccc2[nH]1
InChIKey: KESWNUVSHTYWKF-FMIVXFBMSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.32, ALogP 5.17, HBA 3, HBD 1, PSA 65.61, QED 0.52
Compound (SMILES): CCCn1c(N)c(C(=S)NC(=O)C2CC2)c(=O)n(C)c1=O
InChIKey: BYQHYIAVLJVXKE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.38, ALogP -0.26, HBA 7, HBD 2, PSA 99.12, QED 0.75
Compound (SMILES): NCCNc1ccc([N+](=O)[O-])c(NC2CC2)c1
InChIKey: NUOXESICGIOAOT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 236.28, ALogP 1.54, HBA 5, HBD 3, PSA 93.22, QED 0.51
Compound (SMILES): CCCCn1c(SCC(=O)Nc2oc(C)c3c(C)nnc(O)c23)nc2cc(S(N)(=O)=O)ccc21
InChIKey: MKKOFOYQAMZWFZ-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 504.59, ALogP 3.07, HBA 10, HBD 3, PSA 166.23, QED 0.31
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c1
InChIKey: SHQLILAPHBSSSY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.43, ALogP 1.65, HBA 6, HBD 1, PSA 90.17, QED 0.76
Compound (SMILES): Cc1cc(C)n(-c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])n1
InChIKey: MOQUTJJZKGDODQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.4, ALogP 1.42, HBA 7, HBD 0, PSA 107.57, QED 0.6
Compound (SMILES): Clc1ccccc1-c1cc(NCc2cccnc2)ncn1
InChIKey: UHXJSWYMYPPQFE-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 296.76, ALogP 3.8, HBA 4, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): Cc1cc(C)c[n+](-c2nc3ccccc3nc2[C-](C#N)C#N)c1
InChIKey: RWVKFLYTLLEGBQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.34, ALogP 2.49, HBA 4, HBD 0, PSA 77.24, QED 0.54
Compound (SMILES): Cc1ccc(OC(C)C(=O)Nc2ccncc2)cc1
InChIKey: VEJRZTHDHINHOB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 256.31, ALogP 2.8, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)N1CCOCC1
InChIKey: XFHZTNILALEOOM-KPKJPENVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.29, ALogP 1.18, HBA 5, HBD 0, PSA 71.79, QED 0.6
Compound (SMILES): CC1CCCCN1C(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2
InChIKey: IHQGGMSKPMVGCU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.78, ALogP 2.63, HBA 5, HBD 0, PSA 65.07, QED 0.79
Compound (SMILES): O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccc(F)cc1F
InChIKey: OVQSOYOMGYNKMK-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 352.55, ALogP 4.08, HBA 2, HBD 1, PSA 49.93, QED 0.67
Compound (SMILES): CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccco2)cc1
InChIKey: UEWZJBUREJJDAS-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 418.45, ALogP 4.24, HBA 6, HBD 1, PSA 92.87, QED 0.58
Compound (SMILES): COc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIKey: NIVDDIMEGJOZQH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.92, ALogP 3.85, HBA 4, HBD 1, PSA 71.53, QED 0.7
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccc(OC)c(OC)c2)cc1
InChIKey: KKLLPLUALCYGNH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.54, ALogP 4.6, HBA 6, HBD 2, PSA 96.91, QED 0.38
Compound (SMILES): O=C(NN=C(S)Nc1ccccc1)c1ccc(O)cc1
InChIKey: YQIYQBBSEBSNQH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.34, ALogP 2.43, HBA 3, HBD 4, PSA 73.72, QED 0.3
Compound (SMILES): CC(C)=CCC1=C(OCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: CWCKYSOKAILEQL-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 37547.1 nM (pChEMBL 4.420000076293945)
Descriptors: MW 300.31, ALogP 2.78, HBA 4, HBD 1, PSA 80.67, QED 0.85
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(C[S+]([O-])Cc4cccc(Cl)c4)o3)CC2)c1
InChIKey: YHFBWAMVMYLKSN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.02, ALogP 4.96, HBA 4, HBD 0, PSA 59.75, QED 0.48
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C\c1coc2ccc(O)cc2c1=O
InChIKey: KDAWRGNYZOSWEM-NVNXTCNLSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 348.31, ALogP 1.96, HBA 5, HBD 2, PSA 99.85, QED 0.54
Compound (SMILES): COc1ccc(CN2CCCC(C(=O)c3cc(F)ccc3OC)C2)cc1Cn1cncn1
InChIKey: LQPFJORTLUIOAK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.5, ALogP 3.58, HBA 7, HBD 0, PSA 69.48, QED 0.5
Compound (SMILES): CCOC(=O)Cc1cc(O)n2nc(-c3ccc(OC)cc3)cc2n1
InChIKey: YKVULCAYTVVGTG-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. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.34, ALogP 2.22, HBA 7, HBD 1, PSA 85.95, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccccc1Oc1cnc2ccccc2n1
InChIKey: WBBHAJNBGSXMJS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.24, ALogP 3.33, HBA 5, HBD 0, PSA 78.15, QED 0.54
Compound (SMILES): Fc1ccc(-c2ccc(Nc3cccc(F)c3)nn2)cc1
InChIKey: PMLYFFZEBOJYQG-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 283.28, ALogP 4.17, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): COc1ccc(-c2cc3nc(C)c(CCC(=O)NC(C)CCc4ccco4)c(C)n3n2)c(OC)c1
InChIKey: LCJFQVLHABSCCC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.58, ALogP 4.69, HBA 7, HBD 1, PSA 90.89, QED 0.36
Compound (SMILES): Cc1sc(NC(=O)C(C)C)c(C(=O)Nc2ccccc2)c1C
InChIKey: BBONRUMFZAZRGU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.43, ALogP 4.21, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): COC(=O)C1=C(C)N(C)C(S)=NC1c1ccc(Cl)cc1
InChIKey: JIVZHUVGPBDKFX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.81, ALogP 3.06, HBA 4, HBD 1, PSA 41.9, QED 0.67
Compound (SMILES): Cn1c(=O)c(C(=O)NNC(=O)c2ccccc2Br)c(O)c2ccccc21
InChIKey: DIBZHDBTRAKQCF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.23, ALogP 2.08, HBA 5, HBD 3, PSA 100.43, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: NCYRSYMQFHXWOJ-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 388.42, ALogP 2.02, HBA 6, HBD 2, PSA 95.12, QED 0.67
Compound (SMILES): COc1ccc2nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)sc2c1
InChIKey: HCNNOCKFPVJTGT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 377.45, ALogP 3.06, HBA 6, HBD 2, PSA 97.39, QED 0.71
Compound (SMILES): CCN(CC)C(=O)CSc1nnc2nnc3cc(C)ccc3n12
InChIKey: PULLXTIAOBXDMF-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 330.42, ALogP 1.94, HBA 7, HBD 0, PSA 76.28, QED 0.67
Compound (SMILES): Cc1cc(OCCCn2ccnc2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: QYZPXXJLIRBNAT-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 261.28, ALogP 2.57, HBA 5, HBD 0, PSA 70.19, QED 0.45
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCC3COc4ccccc4O3)c(C)c2c1
InChIKey: QBLMOMSPAGSDFK-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 458.54, ALogP 3.34, HBA 6, HBD 1, PSA 98.08, QED 0.58
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
InChIKey: YEZDTXOQWPDRQK-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 382.35, ALogP 4.33, HBA 4, HBD 1, PSA 51.85, QED 0.57
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccccc1
InChIKey: VPZOMUQTPOXKRE-QINSGFPZSA-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 372.47, ALogP 3.9, HBA 5, HBD 1, PSA 62.55, QED 0.62
Compound (SMILES): Cc1ccc(CN2C(=O)c3ccccc3NC23CCN(Cc2ccccc2)CC3)cc1
InChIKey: CLJVAPKNGGBDKQ-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 411.55, ALogP 5.06, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1ccccc1C(F)(F)F
InChIKey: OZYOYRDFAZTHMQ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 387.32, ALogP 3.8, HBA 5, HBD 1, PSA 77.13, QED 0.58
Compound (SMILES): O=C(CN1C(=O)CSC1=O)Nc1ccc(C(=O)O)cc1
InChIKey: OKHOEBXGXWTJHP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.29, ALogP 1.02, HBA 5, HBD 2, PSA 103.78, QED 0.86
Compound (SMILES): Cc1nc2c(C(=O)NCc3cccs3)cnn2c(C)c1Cc1ccc(F)cc1
InChIKey: UDIYCHJJNVQNLJ-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 394.48, ALogP 4.07, HBA 5, HBD 1, PSA 59.29, QED 0.56
Compound (SMILES): COC(=O)CSc1ncnc2scc(-c3ccccc3)c12
InChIKey: GSJZDBNDELCNEI-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 5595 nM (pChEMBL 5.25)
Descriptors: MW 316.41, ALogP 3.62, HBA 6, HBD 0, PSA 52.08, QED 0.42
Compound (SMILES): CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCC(c1ccccc1)N(C)C
InChIKey: PSNJGFLDOSHKPU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  168 nM (pChEMBL 6.775000095367432)
Descriptors: MW 423.6, ALogP 4.16, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): Cc1ccc(C(C)(C)C)c(OCCCn2ccnc2)c1.O=C(O)C(=O)O
InChIKey: OGJJQWLSFUFBML-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.39, ALogP 3.96, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): CCC(=O)OC1(C)C(=O)C2=COC(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: TVICCQHQPDNKDM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.25, ALogP 3.46, HBA 6, HBD 0, PSA 78.9, QED 0.53
Compound (SMILES): COc1ccccc1-n1c(S)nnc1-c1cccnc1
InChIKey: BWOFUYLNEVGZJN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.34, ALogP 2.63, HBA 6, HBD 1, PSA 52.83, QED 0.75
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIKey: ANOHOYYOKGZTHB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.73, ALogP 3.08, HBA 6, HBD 1, PSA 102.95, QED 0.58
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3cnn(-c4ccccc4Cl)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1
InChIKey: RBGCFKDKRWPPJF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 580.13, ALogP 5.61, HBA 7, HBD 0, PSA 80.14, QED 0.39
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: VJJAHPPYVAQPER-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.45, ALogP 3.75, HBA 4, HBD 3, PSA 112.57, QED 0.57