lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(O)ccc2c1CN1CCc3cc4c(cc3[C@@H]1C2)OCO4
InChIKey: TUTLRKKYUXPDGN-HNNXBMFYSA-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 325.36, ALogP 2.79, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3C)N2C1=O
InChIKey: UXJFQCIWWJJBFG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.59, ALogP 3.63, HBA 6, HBD 2, PSA 103.23, QED 0.57
Compound (SMILES): Cc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(O)n2)c(C)n1-c1ccccc1
InChIKey: YETZHKJFQFHIOR-HJWRWDBZSA-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 352.35, ALogP 3.37, HBA 7, HBD 2, PSA 114.31, QED 0.55
Compound (SMILES): CCOC(=O)C(C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccccn3)c2C)C1=O
InChIKey: OEPCBYXNGPMMHX-LFIBNONCSA-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 399.47, ALogP 3.48, HBA 7, HBD 0, PSA 81.5, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)n2)cc1
InChIKey: VGZZOPKFEVHPIP-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 436.94, ALogP 3.53, HBA 5, HBD 0, PSA 58.44, QED 0.63
Compound (SMILES): COc1ccc(-n2c(=O)c(C)nc3cnc(Nc4cccc(OC)c4)nc32)cc1
InChIKey: BBQAAVFLORYYJB-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.42, ALogP 3.24, HBA 8, HBD 1, PSA 91.16, QED 0.56
Compound (SMILES): CCN(Cc1ccncc1)C(=O)[C@@H](CO)c1ccccc1
InChIKey: BGDKAVGWHJFAGW-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.36, ALogP 2.21, HBA 3, HBD 1, PSA 53.43, QED 0.88
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(NCCN3CCOCC3)cc(C)nc21
InChIKey: UTBXKOCFJVVPEY-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 1.95, HBA 7, HBD 1, PSA 67.58, QED 0.78
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)c2ccc(OC(C)=O)cc2)N2N=CC=C[C@@H]32)cc1
InChIKey: LNYWTMYBPVNJNB-MYGLTJDJSA-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 459.46, ALogP 2.22, HBA 8, HBD 0, PSA 105.58, QED 0.29
Compound (SMILES): CCc1ccc(OCC(=O)NC(N=C(S)Nc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: GLMXMCCGBQKNOF-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.81, ALogP 4.84, HBA 3, HBD 3, PSA 62.72, QED 0.24
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2ccccc2OC)c1N
InChIKey: DIMYACCFVLIZQP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.4, ALogP 3.04, HBA 7, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n2)o1
InChIKey: XXRMWUOUQUEENZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.41, ALogP 3.62, HBA 6, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccccn2)CC1
InChIKey: PTNFULRWIAXSHX-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 451.53, ALogP 2.9, HBA 7, HBD 2, PSA 99.79, QED 0.51
Compound (SMILES): COc1cccc(C(=O)O/N=C(\N)c2ccccn2)c1
InChIKey: PPYPAHBZIUWAHA-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 271.28, ALogP 1.57, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12
InChIKey: JGIYPOIEJZBYNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.41, ALogP 3.26, HBA 4, HBD 1, PSA 39.6, QED 0.8
Compound (SMILES): Clc1ccc2nc(CSc3ccccc3)cn2c1
InChIKey: CRDFONUBVPHKSJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.78, ALogP 4.28, HBA 3, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccc(F)cc1)N(Cc1ccc(F)cc1)Cc1ccco1
InChIKey: SKJFQDYGDDOQEC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.49, ALogP 5.09, HBA 6, HBD 0, PSA 59.98, QED 0.4
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2
InChIKey: KRECIDINTYZSHC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.34, ALogP 3.61, HBA 3, HBD 2, PSA 62.22, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)C(Cl)=C(Cl)Cl)cn1
InChIKey: ARRYTWLDUDIQJR-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 281.53, ALogP 2.91, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CCOc1ccc(-c2cn(S(=O)(=O)c3cccc4nsnc34)nc2N)cc1
InChIKey: PWBOYEHUXQGFOC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 401.47, ALogP 2.77, HBA 9, HBD 1, PSA 112.99, QED 0.55
Compound (SMILES): COc1ccc(-[n+]2c(-c3ccc(Cl)cc3)cn3c2CCc2ccccc2-3)cc1.[Br-]
InChIKey: QEPUEYAFKJNCPP-UHFFFAOYSA-M
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor Y1 (NPY-Y1): Cell-based high throughput assay to measure NPY-Y2 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 793, 1040, 1255, 1254 ]
Measurement: IC50 = 10260 nM (pChEMBL 4.989999771118164)
Descriptors: MW 387.89, ALogP 5.18, HBA 2, HBD 0, PSA 18.04, QED 0.44
Compound (SMILES): Cc1ccccc1-n1nc(CSc2nc3ccccc3[nH]2)c(-c2ccccc2)c1N
InChIKey: VMERFPYAXUQMTP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 20597 nM (pChEMBL 4.690000057220459)
Descriptors: MW 411.53, ALogP 5.6, HBA 5, HBD 2, PSA 72.52, QED 0.37
Compound (SMILES): COc1ccc(OC)c(-n2c(S)nnc2-c2cccc(O)c2)c1
InChIKey: KCTMRTNTEAGLQH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.38, ALogP 2.95, HBA 7, HBD 2, PSA 69.4, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C/c3c[nH]nc3-c3ccc(F)cc3)nc2c1
InChIKey: VKFNKSVMQQGUMN-NTEUORMPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.37, ALogP 4.46, HBA 3, HBD 2, PSA 81.15, QED 0.54
Compound (SMILES): CCCCOc1ccc(-c2nnn(C(C)(C)C(=O)OC)n2)cc1
InChIKey: JXJOUYQWFSEAKQ-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 318.38, ALogP 2.43, HBA 7, HBD 0, PSA 79.13, QED 0.58
Compound (SMILES): COc1ccc(/C=C2\N=C(SC)N(C)C2=O)cc1
InChIKey: CMNJPCSSBYHLND-FLIBITNWSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.33, ALogP 2.23, HBA 4, HBD 0, PSA 41.9, QED 0.77
Compound (SMILES): O=C(NCc1ccco1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: APLLZXGLKNZHCC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.38, ALogP 3.52, HBA 5, HBD 1, PSA 76.61, QED 0.49
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1
InChIKey: QHQSRZNZEVODOK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.4, ALogP 2.71, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1
InChIKey: ZKKJIQYWHTXKBL-HOCLYGCPSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  15255 nM (pChEMBL 4.816999912261963)
Descriptors: MW 379.45, ALogP 2.63, HBA 7, HBD 1, PSA 126.93, QED 0.84
Compound (SMILES): CCCn1nc(-c2ccccc2)c2nc3ccccc3nc21
InChIKey: AGHAXTODSIUYPP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 4.06, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)cc1
InChIKey: USKZGRBTMDFZQY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.55, ALogP 3.59, HBA 7, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2CC2)sc(C)c1CC
InChIKey: ITAXHIZUICLTJO-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 281.38, ALogP 3.14, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCCn1c(NC(=O)c2ccccc2Br)nc2ccccc21
InChIKey: ONLFXGPJDNCLEY-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5657 nM (pChEMBL 5.25)
Descriptors: MW 358.24, ALogP 4.46, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): c1ccc(-c2onc3cc4c(cc23)OCCO4)cc1
InChIKey: YOYOMTNVZRVGIO-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 253.26, ALogP 3.27, HBA 4, HBD 0, PSA 44.49, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)ccc(C)c3nc2O)cc1
InChIKey: NZOJWVJZJBDPDD-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.62, ALogP 4.07, HBA 5, HBD 1, PSA 90.81, QED 0.52
Compound (SMILES): Cc1csc(N=C(S)Nc2cccc(Cl)c2)n1
InChIKey: BNYMXHNGRALRBV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 283.81, ALogP 4.13, HBA 3, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc4ccccc4s3)cc2)cc1
InChIKey: OYXSOYGYIILAEU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 467.57, ALogP 4.45, HBA 6, HBD 1, PSA 88.6, QED 0.43
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(O)c(OC)c3)CC2c2ccccc2O)n1
InChIKey: OXTOCLMDIBMDEE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.44, ALogP 3.22, HBA 9, HBD 2, PSA 143.32, QED 0.43
Compound (SMILES): CCOC(=O)c1[nH]c(COC(=O)CCOc2ccccc2OC)c(C(=O)OCC)c1C
InChIKey: MJMJZWPFBVYPGA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.46, ALogP 3.2, HBA 8, HBD 1, PSA 113.15, QED 0.42
Compound (SMILES): Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1ccc(O)cc1
InChIKey: NCPVUYUPILLWDP-MOSHPQCFSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 373.41, ALogP 3.26, HBA 4, HBD 2, PSA 74.57, QED 0.55
Compound (SMILES): Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4C)s3)nc2n1
InChIKey: QZSVUWSIYNPVEC-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 414.59, ALogP 4.49, HBA 9, HBD 0, PSA 68.86, QED 0.43
Compound (SMILES): Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1C1CCCCC1
InChIKey: FATJHSCHOFPPQA-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.48, ALogP 4.01, HBA 7, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)N3CCc4ccccc4C3)o2)cc1
InChIKey: ONQZRHQJXLXCGI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.48, ALogP 3.35, HBA 6, HBD 0, PSA 68.46, QED 0.6
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2ccc(F)cc2F)no1
InChIKey: ZJAXFAMENQNAPP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.29, ALogP 3.88, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nccn2Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: CYDYZLAMHRNBAH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.36, ALogP 3.9, HBA 7, HBD 0, PSA 104.1, QED 0.49
Compound (SMILES): NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(F)cc1
InChIKey: UHKVTDAMDJCTIL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.32, ALogP 2.42, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CN(C)c1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1
InChIKey: YCPQPVTUKBLFGX-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 430.53, ALogP 2.11, HBA 6, HBD 0, PSA 76.15, QED 0.72
Compound (SMILES): CC(=O)NCc1ccc2[nH]c(C)cc2c1
InChIKey: KDSPEYYWAFYITB-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 202.26, ALogP 2.11, HBA 1, HBD 2, PSA 44.89, QED 0.77
Compound (SMILES): O=C(Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1)c1ccccc1
InChIKey: AFIUKPIKKLBRLF-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 410.52, ALogP 3.86, HBA 6, HBD 1, PSA 75.19, QED 0.51
Compound (SMILES): O=C(c1cc2sccc2n1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: ZNLGNSHCFAJSTE-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.61, ALogP 5.32, HBA 6, HBD 0, PSA 41.37, QED 0.37
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(-c3nnco3)cc2)c1
InChIKey: JWJJBNLDNFXLNE-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 308.38, ALogP 4.75, HBA 4, HBD 0, PSA 48.15, QED 0.68
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)c(OC)c1
InChIKey: DCQQDGBPVNFMKM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.46, ALogP 3.7, HBA 8, HBD 2, PSA 117.43, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(CO)(O4)C3C2=O)cc1
InChIKey: ATOKFNWTTQFROS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.31, ALogP 0.42, HBA 6, HBD 1, PSA 93.14, QED 0.37
Compound (SMILES): Cc1cc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(C)o1
InChIKey: UJALZUWGULLIEZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.39, ALogP 5.08, HBA 4, HBD 0, PSA 51.81, QED 0.53
Compound (SMILES): COCCN1CCn2c(nc3cc(NC(=O)c4ccc(OC)cc4)ccc32)C1
InChIKey: XBVRGODRZFHYLL-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 380.45, ALogP 2.76, HBA 6, HBD 1, PSA 68.62, QED 0.71
Compound (SMILES): O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c1
InChIKey: XJXAIYFFJNCVCF-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35867 nM (pChEMBL 4.445000171661377)
Descriptors: MW 570.47, ALogP 6.14, HBA 8, HBD 1, PSA 107.25, QED 0.1
Compound (SMILES): Clc1ccc(Cl)c2sc(N3CCCC3)nc12
InChIKey: VKVXVSZEJHGECF-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 273.19, ALogP 4.2, HBA 3, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccn1
InChIKey: DMHWROJHDQJCCZ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 312.33, ALogP 2.31, HBA 5, HBD 2, PSA 83.56, QED 0.91
Compound (SMILES): COCCn1c(C)c(C)c2c(NCCc3ccccc3)ncnc21
InChIKey: JMDYYCXLFUZLNQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.43, ALogP 3.35, HBA 5, HBD 1, PSA 51.97, QED 0.72
Compound (SMILES): COc1ccc(C(C)NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIKey: SDIVMSVENIHGNL-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 364.79, ALogP 3.51, HBA 5, HBD 1, PSA 90.7, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(C)C(=O)O)c(OC)c1
InChIKey: JUQKGIKRKGDJLN-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.38, ALogP 1.74, HBA 6, HBD 3, PSA 123.19, QED 0.62
Compound (SMILES): COc1cc(CN2CCN(Cc3ccc(SC)cc3)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIKey: CLCLATSFTLZCMO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.53, ALogP 3.45, HBA 6, HBD 1, PSA 45.17, QED 0.73
Compound (SMILES): O=c1[nH][nH]c(=S)n1C1CCCCC1
InChIKey: XLRPFBACBJJYFG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 199.28, ALogP 1.74, HBA 3, HBD 2, PSA 53.58, QED 0.68
Compound (SMILES): Oc1ccc(N2CCN(c3ncnc4sc5c(c34)CCC5)CC2)cc1
InChIKey: HALDNGRQEBBUSK-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 352.46, ALogP 3.21, HBA 6, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c(C)c1
InChIKey: VCERAGQXISOSRE-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 339.83, ALogP 4.7, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): Cc1ccc(-n2c(Cl)c(Cl)nc(Cl)c2=O)cc1
InChIKey: XSWVBZHBJKXQMC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.55, ALogP 3.5, HBA 3, HBD 0, PSA 34.89, QED 0.81
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1C
InChIKey: BGXBSWUCCSBLAW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.58, ALogP 6.4, HBA 5, HBD 2, PSA 75.95, QED 0.18
Compound (SMILES): Cc1ccccc1CN1CCN(CC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)C1=O
InChIKey: FRJMPBPWQRGDFW-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 467.59, ALogP 2.7, HBA 4, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccco3)sc2c1
InChIKey: FVRPGDIBMHBTHA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.33, ALogP 3.54, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(N)=O
InChIKey: SIAMCDIHXZUXRD-XNTDXEJSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.31, ALogP 2.66, HBA 3, HBD 1, PSA 76.11, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccs2)nc1
InChIKey: XWDYOLNZVCVZSH-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 = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 233.3, ALogP 3.1, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): O=C(CSc1ncc(-c2ccccc2)n1C1CCCC1)N1CCc2ccccc21
InChIKey: RFVUMEUMLNAOHS-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 403.55, ALogP 5.35, HBA 4, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): CCCCc1ccc(NC(=O)C2CCCO2)cc1
InChIKey: HKKFJNCYNZHEHZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.34, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c(C)c(OCc4nn[nH]n4)ccc23)cc1
InChIKey: QVPAYRZMRGDEFZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5320 nM (pChEMBL 5.27400016784668)
Descriptors: MW 364.36, ALogP 2.87, HBA 7, HBD 1, PSA 103.13, QED 0.54
Compound (SMILES): COCCCNC1=NN=C(c2cc(C)n(Cc3ccccc3Cl)c2C)CS1
InChIKey: ZARBXUOTLHEELY-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 404.97, ALogP 4.24, HBA 6, HBD 1, PSA 50.91, QED 0.7
Compound (SMILES): O=C(O)c1ccc(N=Nc2c(O)ccc3ncccc23)cc1
InChIKey: IWJNBSLDGVYCQZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 293.28, ALogP 4.05, HBA 5, HBD 2, PSA 95.14, QED 0.71
Compound (SMILES): CCCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1
InChIKey: POSXQJOKESEPML-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  54500 nM (pChEMBL 4.263999938964844)
Descriptors: MW 435.48, ALogP 5.14, HBA 6, HBD 1, PSA 93.12, QED 0.37
Compound (SMILES): CCn1c(SCc2nc(O)c3c(C)c(C(=O)O)sc3n2)nc2ccccc21
InChIKey: YRNQZHJQWKITFV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3416.23 nM (pChEMBL 5.46999979019165)
Descriptors: MW 400.49, ALogP 4.07, HBA 8, HBD 2, PSA 101.13, QED 0.49
Compound (SMILES): CC(=O)N(CCC(c1ccccc1)c1ccco1)Cc1cccs1
InChIKey: QQOFIKYXBNAFHI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.46, ALogP 4.91, HBA 3, HBD 0, PSA 33.45, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIKey: BDZLGPXZWXAROT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.43, ALogP 4.97, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NCC(=O)c2ccccc2)cc1
InChIKey: GLRXNKPAJFSXBL-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 312.39, ALogP 2.48, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)Nc2ccccc2)cc1
InChIKey: MCIAGORSNUAPLG-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 300.39, ALogP 3.43, HBA 2, HBD 4, PSA 65.52, QED 0.3
Compound (SMILES): COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1OC
InChIKey: VSXWMIVGZGWKES-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.64, ALogP 3.97, HBA 10, HBD 0, PSA 81.43, QED 0.4
Compound (SMILES): COc1cccc(OC)c1OCCCOc1cccc2cccnc12
InChIKey: YGSVCBJIMCQDCK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.39, ALogP 4.1, HBA 5, HBD 0, PSA 49.81, QED 0.58
Compound (SMILES): CCN(CC)C(=O)Oc1cc(=O)n2c3c(cccc13)CCC2
InChIKey: XSIAVDJMZCQZQX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 300.36, ALogP 2.79, HBA 4, HBD 0, PSA 51.54, QED 0.88
Compound (SMILES): O=c1cc(C(Cl)(Cl)Cl)oc2c1ccc1ccccc12
InChIKey: PKSNUQRKJIEUSQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463216, AID493002]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.57, ALogP 4.77, HBA 2, HBD 0, PSA 30.21, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)N3CCOCC3)o2)cc1
InChIKey: REXHSFNLVZFXQC-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 343.42, ALogP 3.63, HBA 4, HBD 0, PSA 51.91, QED 0.85
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccco1
InChIKey: MHHOAURJPHCKAV-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.4, ALogP 3.01, HBA 4, HBD 2, PSA 57.51, QED 0.85
Compound (SMILES): COC(=O)c1sc(NC(=O)c2ccoc2C)nc1C
InChIKey: XYDGALZNXVYBJO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.31, ALogP 2.39, HBA 6, HBD 1, PSA 81.43, QED 0.87
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C(O)=C(/C([S-])=Nc3ccc(F)c(Cl)c3)[n+]3ccccc3)c2C)cc1
InChIKey: JCMGPEQFOXHVJP-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 492.02, ALogP 6.64, HBA 4, HBD 1, PSA 41.4, QED 0.11
Compound (SMILES): COc1cc(Cn2c(=O)oc3ccc(C)cc32)ccc1OC(C)C
InChIKey: IPRVWMILZGTUJG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.38, ALogP 3.75, HBA 5, HBD 0, PSA 53.6, QED 0.72
Compound (SMILES): FC(F)(F)c1ccc2c(c1)ncn2C1CCN(Cc2nnnn2C2CCCCC2)CC1
InChIKey: NFMBFMNHHNDARJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.48, ALogP 4.38, HBA 7, HBD 0, PSA 64.66, QED 0.61
Compound (SMILES): O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccc(Cl)cc1
InChIKey: OMFXUOPIXSUFQR-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 509.01, ALogP 5.78, HBA 6, HBD 0, PSA 76.04, QED 0.25