lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(-c2cn(-c3nc(C)cc(C)n3)c(=N)o2)cc1
InChIKey: ZWVYNBTVADDVFM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.36, ALogP 3.19, HBA 5, HBD 1, PSA 67.7, QED 0.81
Compound (SMILES): CCOC(=O)c1ccccc1Nc1cn(C(C)=O)c2ccccc12
InChIKey: SYRQXXIWUCYMTK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 322.36, ALogP 4.22, HBA 5, HBD 1, PSA 60.33, QED 0.73
Compound (SMILES): O=C(NC(=S)NNS(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIKey: LNABAYMRCUTEOR-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 380.41, ALogP 1.09, HBA 6, HBD 3, PSA 130.44, QED 0.4
Compound (SMILES): Cc1ccc(NCc2ccncc2)c(Br)c1.O=C(O)C(=O)O
InChIKey: WKHUPNRDYPTIGJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 277.17, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.92
Compound (SMILES): COc1ccc(C(=O)CSc2nc(N)nc(SC)c2C#N)cc1
InChIKey: IPNNYCZSLAJWGS-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 17332.86 nM (pChEMBL 4.760000228881836)
Descriptors: MW 346.44, ALogP 2.64, HBA 8, HBD 1, PSA 101.89, QED 0.48
Compound (SMILES): N#CC1=C(NCCc2ccccc2)C(=O)NCCC1
InChIKey: QSZDZNSBJFRLME-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.32, ALogP 1.51, HBA 3, HBD 2, PSA 64.92, QED 0.86
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2Cl)s1)C1=NCCN1
InChIKey: IOQOTMJQIOAEGE-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 320.81, ALogP 2.33, HBA 5, HBD 2, PSA 66.38, QED 0.91
Compound (SMILES): N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccs1
InChIKey: AWTDKQKZCHBNLU-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 302.31, ALogP 1.41, HBA 7, HBD 2, PSA 109.48, QED 0.87
Compound (SMILES): O=c1[nH]c2cccc(Cl)c2n(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O
InChIKey: KFEMFJCWSUBSEN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.19, ALogP 3.52, HBA 5, HBD 2, PSA 79.78, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2cc(C)on2)c1
InChIKey: HQXYQNGIPVOSPC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.27, ALogP 2.19, HBA 4, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): CCCC1CCC(C2=N/C(=C\c3ccc(OC)c(OC)c3)C(=O)O2)CC1
InChIKey: RFJJWQSXBATIRL-ATVHPVEESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.45, ALogP 4.61, HBA 5, HBD 0, PSA 57.12, QED 0.55
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)c3c(S)ncnc32)cc1
InChIKey: FQZZLEWNNKENOE-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 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 347.44, ALogP 4.77, HBA 5, HBD 1, PSA 39.94, QED 0.43
Compound (SMILES): COCCCNC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1
InChIKey: XGNQGGMOLRKSFO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.43, ALogP 1.88, HBA 7, HBD 2, PSA 111.03, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)NC2=NCCS2)cc1
InChIKey: MKBNQMCQEMJHFS-RMKNXTFCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.42, ALogP 3.22, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)cc21
InChIKey: UZWGJDLCABKUNQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.58, ALogP 2.59, HBA 8, HBD 0, PSA 110.69, QED 0.41
Compound (SMILES): Cc1csc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)n1
InChIKey: XNOVAFODQJFCBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.52, ALogP 1.94, HBA 8, HBD 1, PSA 114.51, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(OS(=O)(=O)c2cc(Cl)ccc2C)cc1
InChIKey: OIHAJNRPCDLFQQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.8, ALogP 3.37, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): CN(C)c1ccc(/C=C2\NC(=S)N(Cc3ccccc3)C2=O)cc1
InChIKey: ANCIYSVAHZBPLI-ATVHPVEESA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 650.6 nM (pChEMBL 6.190000057220459)
Descriptors: MW 337.45, ALogP 3.01, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): CC1CCN(C(S)=Nc2ccc(SC(F)F)cc2)CC1
InChIKey: OWIQBTYOKMMGRE-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 316.44, ALogP 4.65, HBA 2, HBD 1, PSA 15.6, QED 0.38
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccccc1Cl
InChIKey: SONRITFXFYRCJG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 422.46, ALogP 3.24, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): COc1ccc2nc(O)c(CN(CCO)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1
InChIKey: SRHZGOZLFMDSQV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 446.48, ALogP 1.9, HBA 8, HBD 2, PSA 118.42, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Br)o2)ccc1NC(=O)c1ccco1
InChIKey: TYTSLKMXVLNVLW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.21, ALogP 4.45, HBA 4, HBD 2, PSA 84.48, QED 0.69
Compound (SMILES): COc1ccc(N2CCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1
InChIKey: YBAJQIFMJKHZTH-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 417.47, ALogP 2.3, HBA 8, HBD 0, PSA 74.29, QED 0.5
Compound (SMILES): C#CCn1c(S(=O)(=O)Cc2ccc(C)cc2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: GQOMALJFAKJXAC-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: Confirmation of PNC Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.54, ALogP 5.13, HBA 4, HBD 0, PSA 51.96, QED 0.4
Compound (SMILES): CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)Cc2ccccc2)CC1
InChIKey: SBYVJDYMADKTRV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.9, ALogP 3.58, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCOc2ccc(Cl)cc2C)cc1
InChIKey: LQPUANPDHDTIDD-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 382.87, ALogP 2.96, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1)OCc1ccccc1
InChIKey: MIYFJEKZLFWKLZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 226.28, ALogP 2.97, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): c1ccc(CCn2nnc3ccccc32)cc1
InChIKey: GBHXISDJTKHBFA-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 223.28, ALogP 2.67, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)cc1
InChIKey: HCLJPFVORKYBCL-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 476.49, ALogP 5.11, HBA 5, HBD 4, PSA 142.03, QED 0.37
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: WPTXSJFKHQJZBY-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 487.4, ALogP 3.32, HBA 6, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): O=C(Nc1cccc(O)c1)c1noc2c1CCCCC2
InChIKey: NGIDRSHKVCGPBN-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 272.3, ALogP 2.9, HBA 4, HBD 2, PSA 75.36, QED 0.82
Compound (SMILES): C=C(C)CNC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1
InChIKey: IQBRNJKVHWAHCI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.39, ALogP 3.73, HBA 4, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): Clc1ccc(OCc2noc(-c3ccsc3)n2)c(Cl)c1
InChIKey: HPESDYMHRNVLMT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.19, ALogP 4.68, HBA 5, HBD 0, PSA 48.15, QED 0.7
Compound (SMILES): O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: AXUXJKABAZJEIN-NEEKEDPPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 621.53, ALogP 4.95, HBA 7, HBD 1, PSA 80.7, QED 0.38
Compound (SMILES): Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n12
InChIKey: HBLVBZWVYVFLJM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.49, ALogP 4.24, HBA 6, HBD 2, PSA 96.59, QED 0.47
Compound (SMILES): O=C(O)c1[nH]nnc1-c1ccccc1
InChIKey: KZVFXYXQNAYXFT-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 = 12963 nM (pChEMBL 4.889999866485596)
Descriptors: MW 189.17, ALogP 1.17, HBA 3, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(O)c(OC)c2)c1
InChIKey: ZZIOCPYRDFGCSS-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 = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.47, ALogP 3.42, HBA 6, HBD 2, PSA 94.09, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2CO)CC1
InChIKey: RXRFMYZSTDBIQW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 493.48, ALogP 3.8, HBA 5, HBD 3, PSA 107.97, QED 0.57
Compound (SMILES): CC(C)C(=O)Nc1ccc2c(c1)oc1ccccc12
InChIKey: ZFMQSEJCBHVOOS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 253.3, ALogP 4.18, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)CC1
InChIKey: SYBYWWNIQFUGAT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.45, ALogP 3.67, HBA 7, HBD 0, PSA 83.95, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc3scc(C)n3c2=O)cc1OC
InChIKey: GFAKVNDGQNMHNC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.43, ALogP 2.05, HBA 7, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc1)C1=C(CCCC1=O)O2
InChIKey: MLUHBNBLLWQMDJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.96, ALogP 5.24, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1
InChIKey: QHZQIBKXXLWTJH-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 484.58, ALogP 3.32, HBA 7, HBD 1, PSA 110.6, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCC4(CC3)OCCO4)c(C)o2)cc1OC
InChIKey: FKRLONZUEAAFDF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.54, ALogP 3.27, HBA 8, HBD 0, PSA 83.26, QED 0.64
Compound (SMILES): CCC(C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1C1CCCCC1
InChIKey: ZYTYGNLZPYWFKU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.66, ALogP 5.51, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)C(CC(C)C)C(=O)NCC3CCCO3)n2)cc1
InChIKey: UIXLEBSSULPPAF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.53, HBA 7, HBD 1, PSA 102.24, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)CC2)cc1
InChIKey: FFTCAUOTKACBKO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.03, ALogP 5.34, HBA 4, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): NC(=O)Cc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIKey: CBWAMGMAFZDXKO-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 354.41, ALogP 4.07, HBA 4, HBD 2, PSA 80.9, QED 0.57
Compound (SMILES): O=C(O)Cc1csc(Nc2cccc(Cl)c2)n1
InChIKey: ANUTXYRPIOYFHW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.73, ALogP 3.17, HBA 4, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): CCCc1nn(C)c(C(=O)Nc2ccc(C)c(C)c2)c1Cl
InChIKey: WVKCTJNSYDLLGU-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 305.81, ALogP 3.9, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)Cc4ccc(Cl)cc4)c3nc2c1
InChIKey: GOXQIHPDRMZTOY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 24783.3 nM (pChEMBL 4.610000133514404)
Descriptors: MW 366.81, ALogP 3.71, HBA 6, HBD 1, PSA 83.03, QED 0.6
Compound (SMILES): FC(F)(F)c1ccnc(Oc2ccc(C3=NCCS3)cc2)c1
InChIKey: JRPIYUDMHQNLSC-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 324.33, ALogP 4.39, HBA 4, HBD 0, PSA 34.48, QED 0.84
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1
InChIKey: BHGZIOJVNWNESQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.5, ALogP 2.73, HBA 4, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): O=C(NCc1ccco1)c1cnc2ccccn2c1=O
InChIKey: KYQRFIOOBKVUMI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.26, ALogP 1.22, HBA 5, HBD 1, PSA 76.61, QED 0.78
Compound (SMILES): COCCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1ccc(OC)cc1OC
InChIKey: DWQNLWBDTQILKE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.55, ALogP 3.95, HBA 8, HBD 1, PSA 83.84, QED 0.44
Compound (SMILES): Cn1cccc1C(=O)NCCc1ccccc1
InChIKey: PDOPQVBMUMHBGQ-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 228.29, ALogP 2, HBA 2, HBD 1, PSA 34.03, QED 0.85
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccco1)N1CCN(Cc2cccc3ccccc23)CC1
InChIKey: KRYARJYSOQXPDL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 320.39, ALogP 3.39, HBA 3, HBD 0, PSA 36.69, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3O)cc2n(C)c1=O
InChIKey: LFPHFKNYYHMJIF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.37, ALogP 2.4, HBA 6, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)cc1C
InChIKey: BTAKJVVUIDPSCI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 307.42, ALogP 2.18, HBA 4, HBD 1, PSA 63.99, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: CYGZODPPWUAGEI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.36, ALogP 1.86, HBA 6, HBD 3, PSA 130.44, QED 0.54
Compound (SMILES): Fc1cnc(N2CCc3ccccc32)nc1N1CCc2ccccc21
InChIKey: RQFFCEPEXOAEFN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 332.38, ALogP 4, HBA 4, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CSC2
InChIKey: VLCJUHUAIHWAJV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.59, ALogP 3.42, HBA 6, HBD 1, PSA 84.3, QED 0.8
Compound (SMILES): COc1ccc2nc(-c3cccc(F)c3)cc(O)c2c1
InChIKey: CKSHHANNMOXYSM-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.28, ALogP 3.76, HBA 3, HBD 1, PSA 42.35, QED 0.77
Compound (SMILES): CCOC(=O)c1nnc(-c2ccccc2)o1
InChIKey: IHWHTIPPAPNKLN-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. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 218.21, ALogP 1.91, HBA 5, HBD 0, PSA 65.22, QED 0.74
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccsc3)C2=O)cc1C
InChIKey: ZMCVZIPHWDDWGM-RIYZIHGNSA-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 326.38, ALogP 3.03, HBA 4, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): COc1ccc(C2=CC(=O)N(Nc3ccccc3)C2=O)cc1
InChIKey: XNDZMHVXWPVBFR-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 294.31, ALogP 2.47, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CCOc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2C)cs1
InChIKey: IEKSKMKDIPFORQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 481.56, ALogP 5.88, HBA 9, HBD 2, PSA 119.28, QED 0.24
Compound (SMILES): CC(NC(N)=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: SVNKUDAMZJRCHP-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 431.3, ALogP 2.79, HBA 4, HBD 4, PSA 130.39, QED 0.56
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)CN1CCOCC1
InChIKey: ANSPUMORNITVIS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 1.88, HBA 6, HBD 1, PSA 81.01, QED 0.84
Compound (SMILES): CC1(C)CC(=O)C(=NNc2ccc(Br)cc2)C(=O)C1
InChIKey: RSBZSEBLXLCJDF-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.19, ALogP 3.18, HBA 4, HBD 1, PSA 58.53, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)C2CCN(c3nnnn3-c3ccccc3)CC2)cc1
InChIKey: ZWXZFCRRFQRJPF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.46, ALogP 2.92, HBA 7, HBD 1, PSA 85.17, QED 0.69
Compound (SMILES): CC(=O)C(Sc1ccc2nnc(-c3ccc(C)cc3)n2n1)C(C)=O
InChIKey: UWGJWBOJXKQYLV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.41, ALogP 2.74, HBA 7, HBD 0, PSA 77.22, QED 0.52
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1nc2ccccc2[nH]1
InChIKey: YMCXJDMPCASFHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 25017.7 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 3.36, HBA 3, HBD 2, PSA 67.01, QED 0.69
Compound (SMILES): CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)O
InChIKey: DUKFHIGXONGPIO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.4, ALogP 2.6, HBA 7, HBD 1, PSA 90.13, QED 0.66
Compound (SMILES): CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1CC
InChIKey: VFUQCVISNLTNOK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 525.63, ALogP 3.57, HBA 7, HBD 1, PSA 114.9, QED 0.42
Compound (SMILES): CCC(=O)c1ccc(OCC(O)CN(CCc2ccccc2)Cc2ccccc2)cc1.Cl
InChIKey: PIPPCUVCDCDBGW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.55, ALogP 4.76, HBA 4, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): Cc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1C
InChIKey: YPWGATKMPLJETN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.37, ALogP 2.12, HBA 6, HBD 2, PSA 102.42, QED 0.73
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)Nc1ccccc1
InChIKey: RKNZOMVRBXZBRY-CMDGGOBGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.27, ALogP 2.47, HBA 4, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Oc3ccc(NC(C)=O)cc3)cc2c1
InChIKey: UHBUTDNQELOJPO-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 353.33, ALogP 2.98, HBA 6, HBD 1, PSA 94.84, QED 0.44
Compound (SMILES): CCOc1ccc2nc(C)cc(O)c2c1
InChIKey: XRQJZFPDCHMABR-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 203.24, ALogP 2.65, HBA 3, HBD 1, PSA 42.35, QED 0.82
Compound (SMILES): CN(C)c1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)C2CC2)cc1
InChIKey: QENMMKTVMQNPRT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.54, ALogP 2.86, HBA 6, HBD 1, PSA 78.43, QED 0.81
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1
InChIKey: UBUBRZOGSJEYHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.95, ALogP 4.76, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)C2C3CCC4C(CCC32)C4(Cl)Cl)c1
InChIKey: ILZRVBWTTJKFOR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.28, ALogP 4.79, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: XJRCBCDSXLCYBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.3, ALogP 2.41, HBA 5, HBD 2, PSA 80.64, QED 0.51
Compound (SMILES): O=C(CC1SC(=O)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1
InChIKey: TUCYRPCXYMXXHC-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 360.82, ALogP 3.94, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=C(CCl)Nc1ccc(-c2ccccc2)cc1
InChIKey: IDXDZLUJUXGKJZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 245.71, ALogP 3.53, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCC(C)NC(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1
InChIKey: CNWMQUFTJVLDKB-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 424.55, ALogP 5.02, HBA 7, HBD 1, PSA 80.91, QED 0.42
Compound (SMILES): C=CCn1c(C)cc(/C(O)=C(/C([S-])=Nc2ccc(OC(F)F)cc2)[n+]2ccc(N(C)C)cc2)c1C
InChIKey: IETRANXYNRVWBX-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 498.6, ALogP 5.41, HBA 6, HBD 1, PSA 53.87, QED 0.11
Compound (SMILES): Cc1cc(N=C(NS(=O)(=O)c2ccc(F)cc2)c2ccccc2)n(-c2ccccc2)n1
InChIKey: PWDNMPLAKSSQFN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.5, ALogP 4.38, HBA 5, HBD 1, PSA 76.35, QED 0.37