lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(O)c2sc(=S)n(-c3ccc(OCC)cc3)c2n1
InChIKey: CZARHPMRGQWROL-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 465.58, ALogP 3.93, HBA 11, HBD 1, PSA 103.54, QED 0.17
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccc(Cl)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: QXZGWJIGCIDHMD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 534.86, ALogP 3.93, HBA 5, HBD 2, PSA 93.73, QED 0.36
Compound (SMILES): c1ccc(SCCOCCn2cncn2)cc1
InChIKey: FGQFRSCVOCTMHM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.34, ALogP 2.09, HBA 5, HBD 0, PSA 39.94, QED 0.56
Compound (SMILES): Cc1ccc(NC(S)=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1Cl
InChIKey: QAPIHQXRDKPONY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.91, ALogP 4.48, HBA 4, HBD 2, PSA 51.32, QED 0.4
Compound (SMILES): Cc1cc(C)c(OCCCCN(C)C)c(Br)c1.O=C(O)C(=O)O
InChIKey: IWBMIEYBOGATAV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.24, ALogP 3.79, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O=C(NC(=S)N1CCCc2ccccc21)c1ccc(Br)cc1
InChIKey: BOLXGLMVGBTRSI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.29, ALogP 3.92, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(C1CC1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: REWHYLVENNUJRP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 246.31, ALogP 1.45, HBA 3, HBD 1, PSA 43.78, QED 0.86
Compound (SMILES): COc1cc(/C=C/c2nnc3c4ccccc4ncn23)cc(OC)c1OC
InChIKey: AUJIZOSZNXPDIY-CMDGGOBGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.39, ALogP 3.47, HBA 7, HBD 0, PSA 70.77, QED 0.54
Compound (SMILES): O=C(Nc1ccc(O)cc1)C1CC=CCC1
InChIKey: CYGUEFBLPFEAOS-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  19100 nM (pChEMBL 4.718999862670898)
Descriptors: MW 217.27, ALogP 2.69, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)cc1
InChIKey: QJPYPBHIQXNFQK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.48, ALogP 4.81, HBA 4, HBD 1, PSA 59.06, QED 0.66
Compound (SMILES): [O-][n+]1onc2c1CCc1c-2nn(-c2ccccc2Cl)[n+]1[O-]
InChIKey: ZKMJZXOMSGVIQP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 305.68, ALogP 0.55, HBA 6, HBD 0, PSA 97.73, QED 0.48
Compound (SMILES): CC1CCN(C(=O)CSc2nc3ccccc3[nH]2)CC1
InChIKey: DLBLZDXRCLOKSG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.4, ALogP 2.91, HBA 3, HBD 1, PSA 48.99, QED 0.88
Compound (SMILES): CCOC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N
InChIKey: JCKKUKMMDIAXPR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.4, ALogP 4.41, HBA 7, HBD 0, PSA 81.44, QED 0.5
Compound (SMILES): C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
InChIKey: HVVWZTWDBSEWIH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 298.29, ALogP 0.15, HBA 7, HBD 1, PSA 99.13, QED 0.35
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)CSc2nnc(N)s2)c1C
InChIKey: MAMRNDKHIIHTEX-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 340.47, ALogP 2.72, HBA 8, HBD 1, PSA 83.03, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1
InChIKey: UIMVBWMJEYBLGG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.42, ALogP 2.56, HBA 5, HBD 0, PSA 62.99, QED 0.79
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)NCCC(c1ccccc1)c1ccccc1
InChIKey: QYPFEEGOPZCOIC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.97, ALogP 6.38, HBA 1, HBD 2, PSA 24.39, QED 0.28
Compound (SMILES): c1ncc(-c2ccoc2)c(NC2CC2)n1
InChIKey: NZBFUAARQSYAQC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 201.23, ALogP 2.31, HBA 4, HBD 1, PSA 50.95, QED 0.83
Compound (SMILES): O=C(O)C(=O)/C(=C\c1cccc(Cl)c1)c1ccc2ccccc2n1
InChIKey: DWKGOIIGYLCWPS-PTNGSMBKSA-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 337.76, ALogP 4.08, HBA 3, HBD 1, PSA 67.26, QED 0.58
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CCS(=O)(=O)c4ccccc4)cc3)sc2c1
InChIKey: GIFAHHVUDCKIJC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 436.56, ALogP 5.07, HBA 5, HBD 1, PSA 76.13, QED 0.46
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)nc2ccccc21
InChIKey: XWBFKTDOMCTTDQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 236.27, ALogP 2.6, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccccn3n2)c1
InChIKey: JPDACWGXZJYCTI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.31, ALogP 2.27, HBA 4, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21)Nc1cccc(Cl)c1
InChIKey: WJDHOPUTAIXHOL-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 487.9, ALogP 3.55, HBA 8, HBD 1, PSA 112.02, QED 0.39
Compound (SMILES): CCOc1ccc(Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2N)cc1
InChIKey: CUOQDQZXYZXURY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.44, ALogP 2.58, HBA 8, HBD 2, PSA 113.52, QED 0.6
Compound (SMILES): CCc1ccc(NC(=O)CNS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: DVMOSXLPJSTGGC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 1.77, HBA 5, HBD 2, PSA 101.3, QED 0.84
Compound (SMILES): Cc1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1.O=C(O)C(=O)O
InChIKey: UVBZTUXCXKVECC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.86, ALogP 3.97, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): O=C1NCCCc2c1oc1cc(Br)c(O)c(Br)c21
InChIKey: AJBFRFDRURUSAE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.02, ALogP 3.34, HBA 3, HBD 2, PSA 62.47, QED 0.74
Compound (SMILES): O=C(c1cc(C(=O)N2CCOCC2)c2nc3ccccc3n2c1)c1ccccc1O
InChIKey: DHECUJXWESDSMT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.42, ALogP 2.9, HBA 6, HBD 1, PSA 84.14, QED 0.53
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OCC#N
InChIKey: MMCAQUUICNHKMA-HWKANZROSA-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 467.52, ALogP 2.95, HBA 7, HBD 2, PSA 126.75, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)c(C)c3)cc12
InChIKey: UPLYJBUDTFQPAL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.32, ALogP 5.33, HBA 5, HBD 1, PSA 85.61, QED 0.54
Compound (SMILES): CC(C)CN(C(=O)c1ccc(=O)n(C)n1)c1nc2ccccc2s1
InChIKey: KQIAANASJFKIPV-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.42, ALogP 2.69, HBA 6, HBD 0, PSA 68.09, QED 0.73
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C=C(C)SC3=NC2=O)ccc1O
InChIKey: YBCAHXMMJNSMIL-YRYWFDQNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 2.57, HBA 5, HBD 2, PSA 85.98, QED 0.82
Compound (SMILES): CC(=O)c1sc(NC(=O)c2cc(=O)c3ccccc3o2)nc1C
InChIKey: UANHSJNNHXBMOQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.35, ALogP 3.01, HBA 6, HBD 1, PSA 89.27, QED 0.75
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc(C(=O)OC)c1
InChIKey: PPXSKTROKHFPHW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.81, ALogP 3, HBA 8, HBD 1, PSA 112.66, QED 0.61
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccccc3)o2)c2ccccc21
InChIKey: RGXPNQXTNFLPRE-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 342.4, ALogP 3.61, HBA 6, HBD 0, PSA 73.06, QED 0.72
Compound (SMILES): CCN(CC)C(=O)CCCOc1ccc(Cl)cc1Cl
InChIKey: DIOGSHAUIACCHQ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 304.22, ALogP 4.02, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=C(CSc1n[nH]c2c3ccccc3nc-2n1)NCc1ccco1
InChIKey: UROBNZFFYRYMAI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.38, ALogP 2.46, HBA 6, HBD 2, PSA 96.7, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F
InChIKey: CIWHROJOSAXJDE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.49, ALogP 2.28, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N1C(C)CCCC1C
InChIKey: YWNLOMZLBCZQCV-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 295.81, ALogP 3.82, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): COc1ccccc1C1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCO
InChIKey: GWBZQBGXDBOTTD-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 353.37, ALogP 2.27, HBA 5, HBD 2, PSA 87.07, QED 0.78
Compound (SMILES): O=C(/C=C/c1c(Cl)cccc1Cl)n1cccn1
InChIKey: KDLGHVSTWMULOV-AATRIKPKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.12, ALogP 3.54, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): O=C(NC1=NC(=O)C(F)(C(F)(F)F)S1)NC1CCCCC1
InChIKey: DYDGFCBOGJGMLI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.3, ALogP 2.48, HBA 3, HBD 2, PSA 70.56, QED 0.73
Compound (SMILES): CCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: CMLVCHRYKFARLI-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 443.53, ALogP 1.16, HBA 7, HBD 3, PSA 138.51, QED 0.45
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSc3n[nH]c(-c4ccccc4)n3)n2)cc1
InChIKey: JFCLUEUAPRRQEM-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 406.48, ALogP 3.28, HBA 9, HBD 3, PSA 127.52, QED 0.4
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCCC2)c1
InChIKey: GFNBQEKONMOENK-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 336.41, ALogP 2.44, HBA 5, HBD 1, PSA 67.87, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NN3CCOCC3)c3cc(Br)ccc3n2)o1
InChIKey: BROZHQYTXXBUEK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.28, ALogP 3.54, HBA 5, HBD 1, PSA 67.6, QED 0.71
Compound (SMILES): COc1ccc2nc(NC(=O)c3sc4nc(C)cc(C)c4c3N)sc2c1
InChIKey: PDSQZZTWQYOBPO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.49, ALogP 4.37, HBA 7, HBD 2, PSA 90.13, QED 0.55
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCc3c(C(=O)OCC)oc4ccccc34)nnc12
InChIKey: KKBITBZPJWCEJM-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 462.53, ALogP 4.67, HBA 9, HBD 0, PSA 91.63, QED 0.26
Compound (SMILES): O=C1C=C(c2cccs2)C[C@H](c2ccccc2)[C@H]1n1nnc([N+](=O)[O-])n1
InChIKey: RRNWTPYCEVWZSQ-CZUORRHYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.39, ALogP 3.02, HBA 8, HBD 0, PSA 103.81, QED 0.52
Compound (SMILES): COc1ccc(CN2CCN(c3ccccn3)CC2)c(OC)c1C.O=C(O)C(=O)O
InChIKey: MLVBYNSTNLVOOE-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.43, ALogP 2.73, HBA 5, HBD 0, PSA 37.83, QED 0.84
Compound (SMILES): CCCCn1c(N)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: AVFVJGRWUWEPSS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 394.5, ALogP 4.11, HBA 6, HBD 1, PSA 90.87, QED 0.55
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: GUGKIDSKXKWITI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 552.05, ALogP 4.71, HBA 5, HBD 2, PSA 112.65, QED 0.44
Compound (SMILES): O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)OC1CCCCC1=O
InChIKey: ITHIIPPDVQTGRB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.4, ALogP 3.26, HBA 5, HBD 1, PSA 81.7, QED 0.79
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(C(COCc2cccc(Cl)c2)Cc2ccccc2)CC1
InChIKey: HFBHQOZGUVLUFV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 545.89, ALogP 6.15, HBA 3, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2)cc1
InChIKey: ZMQSJMYUMBWDLT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 469.56, ALogP 3.36, HBA 5, HBD 3, PSA 117.36, QED 0.49
Compound (SMILES): CCCOc1ccc2c(CC)cc(=O)oc2c1C
InChIKey: GGQNRYBCKHJHRB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.31, ALogP 3.45, HBA 3, HBD 0, PSA 39.44, QED 0.78
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1
InChIKey: UGWJKFXHNUAPCR-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 317.41, ALogP 3.23, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): Cc1ccccc1N=C(S)C1=C(O)c2sccc2N(C)S1(=O)=O
InChIKey: NGVXGDBREUOUDB-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 366.49, ALogP 3.72, HBA 5, HBD 2, PSA 69.97, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1
InChIKey: AKHSLTNEJULWKA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 296.4, ALogP 4.07, HBA 5, HBD 1, PSA 61.07, QED 0.91
Compound (SMILES): Cn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cc2ccccc2o1
InChIKey: BEGKXXXIAVVHRO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.33, ALogP 4.72, HBA 6, HBD 1, PSA 72.95, QED 0.45
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4c[nH]c5ccc(O)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: BPXBWRRBGGJGIX-ZZUNMJNSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 660.77, ALogP 5.19, HBA 7, HBD 2, PSA 117.1, QED 0.21
Compound (SMILES): COC(=O)c1sc2nc(SCc3ccccc3C#N)n(N)c(=O)c2c1C
InChIKey: ZKGVZDXUYIJUED-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.46, ALogP 2.43, HBA 9, HBD 1, PSA 111, QED 0.32
Compound (SMILES): CC1CCC(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1
InChIKey: TZJAURGYCYWJHJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 351.45, ALogP 3.34, HBA 4, HBD 1, PSA 56.03, QED 0.77
Compound (SMILES): CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccccn3)cc2C1=O
InChIKey: MDKHZYCZJPDUOP-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 323.35, ALogP 2.59, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: WDBKHHZODXUPKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.55, ALogP 1.83, HBA 5, HBD 2, PSA 115.89, QED 0.64
Compound (SMILES): CCCOC(=O)c1c(NC(=O)C2CCCO2)sc(C(=O)OC)c1C
InChIKey: ZTSJPFFLRLSVSI-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 69500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 355.41, ALogP 2.53, HBA 7, HBD 1, PSA 90.93, QED 0.79
Compound (SMILES): O=C(CSc1nc2ccccc2s1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: TXZQYNNBEQSJIT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 484.02, ALogP 3.7, HBA 7, HBD 1, PSA 88.6, QED 0.54
Compound (SMILES): COc1ccc(NC(S)=Nc2nc(CC(=O)Nc3ccccc3OC)cs2)cc1
InChIKey: REXBSCYLXSZSMP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.54, ALogP 4.37, HBA 6, HBD 3, PSA 84.84, QED 0.3
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(SCCOc3ccccc3)nc2)CC1
InChIKey: BSUWSMFBQFXLGI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.53, ALogP 2.19, HBA 6, HBD 0, PSA 62.74, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
InChIKey: MHUVFTSBLOXSJY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 436.84, ALogP 3.12, HBA 4, HBD 2, PSA 95.16, QED 0.77
Compound (SMILES): CN1CCC(N(C)C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: OVBPJSONTCDBRI-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.42, ALogP 1.64, HBA 5, HBD 1, PSA 78.72, QED 0.51
Compound (SMILES): N#Cc1nc(COc2ccccc2Cl)oc1NCc1cccnc1
InChIKey: NMRIJSJFWARSAW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.77, ALogP 3.79, HBA 6, HBD 1, PSA 83.97, QED 0.73
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2sccc2C)CC1.O=C(O)C(=O)O
InChIKey: UNUZRIKWOHREGF-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 384.59, ALogP 5.1, HBA 3, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): NC(=S)N=Nc1c(O)n(C2OC(=O)c3ccccc32)c2ccccc12
InChIKey: ZMSPWVPXMXCSNS-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 352.38, ALogP 3.39, HBA 6, HBD 2, PSA 102.2, QED 0.42
Compound (SMILES): O=C(Nc1nnc(CCc2ccccc2)s1)c1ccco1
InChIKey: OWOWSASWQGANHX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.36, ALogP 3.17, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): COC(=O)Cc1n[nH]c2c1C(c1ccc(O)c(OC)c1)C(C#N)=C(N)O2
InChIKey: YHKLTCZREPOCMB-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 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 356.34, ALogP 1.06, HBA 8, HBD 3, PSA 143.48, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)CC1
InChIKey: LCVXZQNUFLLDGZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 495.99, ALogP 2.84, HBA 6, HBD 0, PSA 96.46, QED 0.59
Compound (SMILES): CCc1ccc(NC2Nc3cc(C)nn3S2)cc1
InChIKey: ZNUKTHHHPBSRBO-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 260.37, ALogP 3.07, HBA 5, HBD 2, PSA 41.88, QED 0.89
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: IUXSSXAYWVSULX-JLHYYAGUSA-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 326.79, ALogP 3.04, HBA 4, HBD 1, PSA 70.71, QED 0.52
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccc2)n1)NC(=O)NCc1ccco1
InChIKey: VRXCVKFJHQNQHF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 12531 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.4, ALogP 2.18, HBA 6, HBD 3, PSA 112.91, QED 0.58
Compound (SMILES): CCOc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1O
InChIKey: JWEXVGPAGLVLGN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 380.41, ALogP 4.13, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): CCOC(=O)C1CCN(c2cc(C)nc3cc(-c4cccc(F)c4)nn23)CC1
InChIKey: ZZVPDNHZSJXCLH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.44, ALogP 3.62, HBA 6, HBD 0, PSA 59.73, QED 0.65
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1
InChIKey: XZCBWTZGDZIMRV-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 293.39, ALogP 2.4, HBA 4, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)c3c(C(F)(F)F)cc(-c4cccs4)nc3n2)c(OC)c1
InChIKey: VNKZUIQYDPSIQM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 56480 nM (pChEMBL 4.25)
Descriptors: MW 522.53, ALogP 5.23, HBA 9, HBD 2, PSA 106.46, QED 0.25
Compound (SMILES): Cc1csc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1
InChIKey: CBHAZZSTPYAOQK-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 308.28, ALogP 2.52, HBA 7, HBD 1, PSA 128.27, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc2cc(-c3ccc(C)cc3)nn2c1-c1ccccc1
InChIKey: PAJMQNXHACIZEF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 357.41, ALogP 4.55, HBA 5, HBD 0, PSA 56.49, QED 0.5
Compound (SMILES): Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
InChIKey: NNYKASCGRBDZRI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.34, ALogP 2.73, HBA 3, HBD 1, PSA 32.5, QED 0.85
Compound (SMILES): CCOCC(=O)Nc1nc2ccccc2s1
InChIKey: STHIFAQXTIMLIN-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 236.3, ALogP 2.27, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): O=C(Cc1ccccc1)c1nc2ccccc2s1
InChIKey: FEGRXWKXYVKSOA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 253.33, ALogP 3.72, HBA 3, HBD 0, PSA 29.96, QED 0.67
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIKey: CFNUTLPYYGUBGM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.52, ALogP 2.97, HBA 8, HBD 0, PSA 68.54, QED 0.61
Compound (SMILES): CCOC(=O)c1cnn(C(=O)c2ccccc2)c1N
InChIKey: ZAQAZPZIVUVMRV-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  6275.13 nM (pChEMBL 5.202000141143799)
Descriptors: MW 259.27, ALogP 1.33, HBA 6, HBD 1, PSA 87.21, QED 0.84
Compound (SMILES): COc1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1
InChIKey: BVOZEUPHOVPVDL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.29, ALogP 2.17, HBA 4, HBD 1, PSA 73.91, QED 0.4
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1C1CC1
InChIKey: XNXFQSNXIBIXNP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.85, ALogP 3.56, HBA 5, HBD 1, PSA 59.81, QED 0.82
Compound (SMILES): c1ccc(SC(Sc2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIKey: CTZRGBQIQAQJIM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.48, ALogP 6, HBA 4, HBD 0, PSA 18.46, QED 0.41