lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC(c1ccco1)C1CCCCC1=O)c1ccco1
InChIKey: MSFCFYWKLNCAPV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.33, ALogP 3.99, HBA 4, HBD 0, PSA 60.42, QED 0.78
Compound (SMILES): CCOc1ccc(CN2CCNC(=O)C2CC(=O)OC)cc1
InChIKey: CTSPYXVEGKROAA-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 306.36, ALogP 0.95, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)c2ccccc2[N+](=O)[O-])n1
InChIKey: LIQLSNJCYAYJDM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.29, ALogP 1.65, HBA 6, HBD 0, PSA 95.1, QED 0.63
Compound (SMILES): CCc1nnc(NC(=O)c2nc(Cl)ccc2Cl)s1
InChIKey: NZDGNNNQKYWXQD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 303.17, ALogP 3.05, HBA 5, HBD 1, PSA 67.77, QED 0.88
Compound (SMILES): O=C(NCC1CCCO1)c1cc2c(s1)CCC2
InChIKey: LEKBKTBWLKSGHH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 251.35, ALogP 2.15, HBA 3, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)Nc3nnc(C)s3)nnc2-c2ccoc2C)c1
InChIKey: GSYAOZXPGPVUNM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.53, ALogP 4.03, HBA 9, HBD 1, PSA 98.73, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(-c2cccs2)cs1
InChIKey: MLXGVMSDMPAVLJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.41, ALogP 4.05, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1)N1CCOCC1
InChIKey: VZYUVKYEUNUVJI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.52, ALogP 0.53, HBA 7, HBD 1, PSA 104.83, QED 0.7
Compound (SMILES): CCc1cccc(OC2OC(CO)C(O)C(O)C2NC(C)=O)c1
InChIKey: ORMCLWSFCWYALT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.36, ALogP -0.43, HBA 6, HBD 4, PSA 108.25, QED 0.59
Compound (SMILES): Cc1cc(C)c2cc(CN(CCN(C)C)C(=O)Nc3ccccc3Cl)c(O)nc2c1
InChIKey: KFMZSKPWGKXBCU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.95, ALogP 4.81, HBA 4, HBD 2, PSA 68.7, QED 0.59
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1OC
InChIKey: WMIGXWGHAPRSGI-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 435.96, ALogP 4.53, HBA 7, HBD 1, PSA 73.34, QED 0.52
Compound (SMILES): CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3c[nH]c4ccccc34)C(=N)N21
InChIKey: JRCLYVNADXUULJ-UZIRPGAUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.47, ALogP 2.57, HBA 6, HBD 2, PSA 118.81, QED 0.59
Compound (SMILES): Cc1cc(=O)oc2ccc(OCC(=O)N(Cc3ccc(F)cc3)Cc3ccco3)cc12
InChIKey: YINOOCGMZQDFON-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.42, ALogP 4.44, HBA 5, HBD 0, PSA 72.89, QED 0.41
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1
InChIKey: VEUHDLZJKBPMGG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 305.36, ALogP 1.63, HBA 4, HBD 2, PSA 88.16, QED 0.88
Compound (SMILES): Cc1ccc(CN2C(=O)CNC2=S)cc1
InChIKey: KZOVVIVTPBAMIA-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 220.3, ALogP 1.21, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2ccc(OC)c(OC)c2)C(C(=O)OC)=C1
InChIKey: BIRIKJCIZIGMEK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.42, ALogP 1.86, HBA 8, HBD 0, PSA 83.53, QED 0.62
Compound (SMILES): COc1cc(CN2CCN(C(=O)CC(C)C)CC2)cc(OC)c1OC
InChIKey: NTUMFCKMZFENMQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.46, ALogP 2.4, HBA 5, HBD 0, PSA 51.24, QED 0.76
Compound (SMILES): CCCCOC(=O)C(C)c1c(C)nc(S)nc1O
InChIKey: PKZVIXFDWBWRSR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 270.35, ALogP 2.23, HBA 6, HBD 2, PSA 72.31, QED 0.37
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCC(=O)O)OCCO3
InChIKey: BNUPRNUEFJBLCM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.33, ALogP 2.49, HBA 5, HBD 1, PSA 68.65, QED 0.88
Compound (SMILES): O=C(COC(=O)c1cncc(Br)c1)NC1CCCCCC1
InChIKey: BNFUYFHRJPMBKE-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 355.23, ALogP 2.84, HBA 4, HBD 1, PSA 68.29, QED 0.67
Compound (SMILES): c1ccc(OCCOc2ncnc3sccc23)cc1
InChIKey: LTGAVBGGCPXYJN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.33, ALogP 3.15, HBA 5, HBD 0, PSA 44.24, QED 0.67
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)NCc1ccc(Cl)cc1
InChIKey: DXFMWFNJBYEBSQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.26, ALogP 5.01, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)c2ccccc2)n1CC1CCCO1
InChIKey: ICPVHCQXJHIDQW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.47, ALogP 4, HBA 7, HBD 0, PSA 70.15, QED 0.45
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3Cl)n2)cc1OC
InChIKey: MEBPFUBVYKYRAQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 316.74, ALogP 4.07, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1
InChIKey: HKHJDRLUNHFLSB-VMPITWQZSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 346.77, ALogP 2.94, HBA 5, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc2cccc(O)c12
InChIKey: WKUJMDZEOHQASN-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 256.35, ALogP 3.49, HBA 3, HBD 1, PSA 36.36, QED 0.85
Compound (SMILES): CCCCOC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIKey: LKQQLTUSZYWCIR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.32, ALogP 1.42, HBA 5, HBD 1, PSA 81.16, QED 0.64
Compound (SMILES): Cc1ccccc1C(=N)NOC(=O)c1ccc(F)cc1
InChIKey: BNZZUTRLIVZWMZ-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 272.28, ALogP 2.82, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): Cc1ccn2cc(CCNC(=O)C3CC=CCC3C(=O)O)nc2c1
InChIKey: SYIWVWSNCHJTSP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  3757.3 nM (pChEMBL 5.425000190734863)
Descriptors: MW 327.38, ALogP 1.97, HBA 4, HBD 2, PSA 83.7, QED 0.82
Compound (SMILES): CCN(CCCNC(=O)c1c(C)cc(=O)oc1C)c1cccc(C)c1
InChIKey: ZCVWJBHYOWQWFC-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 342.44, ALogP 3.21, HBA 4, HBD 1, PSA 62.55, QED 0.78
Compound (SMILES): N#C/C(=C/c1ccc(Br)o1)C(N)=S
InChIKey: IDIFKESFDKLWHK-HYXAFXHYSA-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 257.11, ALogP 2.24, HBA 3, HBD 1, PSA 62.95, QED 0.5
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2s1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: VMXVUPGZFSEFDH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 484.02, ALogP 3.7, HBA 7, HBD 1, PSA 88.6, QED 0.54
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccn2)S1
InChIKey: NYTMYQRFLUTBEL-ALCCZGGFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 206.23, ALogP 1.41, HBA 4, HBD 1, PSA 59.06, QED 0.71
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CSC)c1C
InChIKey: VJKGBMHMVDWTOX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.38, ALogP 1.9, HBA 6, HBD 1, PSA 85.46, QED 0.61
Compound (SMILES): CC(C)c1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)N4CCC(C(N)=O)CC4)c(O)c3c2)cc1
InChIKey: HRQMMHRMQOAVIA-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 496.59, ALogP 3.2, HBA 6, HBD 3, PSA 142.69, QED 0.48
Compound (SMILES): CC1=CC(C)(C)NC(=O)N1c1ccc(C)cc1
InChIKey: KICKXEMYHMNFNX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 230.31, ALogP 3.21, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CNC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(OC)cc1
InChIKey: JYSYYGJGTRDDKP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.33, ALogP 4.11, HBA 3, HBD 1, PSA 36.86, QED 0.78
Compound (SMILES): Cc1cc(C)cc(C(=O)NCC(=O)OC(C)C(=O)N(C)c2ccccc2)c1
InChIKey: VJRNZLGUDFWNJM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.43, ALogP 2.63, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(CSc3ccccn3)c2)cc1
InChIKey: JEWMLDLMTPIHMQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.59, ALogP 6.16, HBA 6, HBD 1, PSA 63.69, QED 0.32
Compound (SMILES): COc1ccc(-c2coc3cc4oc(=O)c5ccccc5c4cc23)cc1F
InChIKey: JTEBEYGQDZXVTM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.34, ALogP 5.51, HBA 4, HBD 0, PSA 52.58, QED 0.31
Compound (SMILES): COC1CCCCC1Nc1cccc(SC)c1
InChIKey: ZIMZFSOQTMGWGR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 251.39, ALogP 3.78, HBA 3, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3sc(Cl)cc3n2C)cc1OCC
InChIKey: DGNXYXASQJMULD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.94, ALogP 4.66, HBA 5, HBD 1, PSA 52.49, QED 0.59
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)NCCN1CCOCC1
InChIKey: HJYPSPKWQBXCDN-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 365.44, ALogP 1.55, HBA 6, HBD 1, PSA 72.28, QED 0.72
Compound (SMILES): CCn1c(SCc2ccc(F)cc2)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: XSRHUBWIRFVXLQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.63, ALogP 4.31, HBA 7, HBD 0, PSA 77.32, QED 0.44
Compound (SMILES): COc1cccc(C(=O)NCC(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)c1
InChIKey: XROVIAHYDPYTDL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.4, ALogP 1.83, HBA 8, HBD 2, PSA 146.1, QED 0.35
Compound (SMILES): CC(=O)Nc1nc(O)c2ncc(C)nc2n1
InChIKey: HFTUOTZUADPCNB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 219.2, ALogP 0.39, HBA 6, HBD 2, PSA 100.89, QED 0.72
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1ccc(Cl)cc1
InChIKey: UOZNOXMWCRKJFD-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 341.84, ALogP 3.92, HBA 5, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C(CCC(=O)CCN1CCCCC1)CCN1CCCCC1
InChIKey: HVLAPBNSKSHPTL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.47, ALogP 2.66, HBA 4, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1
InChIKey: ABZSGSDQAULNCS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.66, ALogP 3.42, HBA 10, HBD 2, PSA 114.1, QED 0.46
Compound (SMILES): CCN(CC)CCOC(=O)c1cccc(OC)c1.Cl
InChIKey: JLLYBRADLHJSPR-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 251.33, ALogP 2.19, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CN(c1ccccc1)c1nc(N)c(C#N)c(CC#N)c1C#N
InChIKey: ZRHVVRJSWMFJMC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.31, ALogP 2.24, HBA 6, HBD 1, PSA 113.52, QED 0.93
Compound (SMILES): O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1ccc(F)cc1
InChIKey: LFVCCTHLMSUCNZ-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 319.34, ALogP 3.63, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(Nc1ncc2c(n1)CC(c1ccccc1)CC2=O)c1ccco1
InChIKey: DHBMPKKAIZRNLU-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 333.35, ALogP 3.23, HBA 5, HBD 1, PSA 85.09, QED 0.8
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3ccccc3F)CC2)c1
InChIKey: XSGUJLAYSIOJPU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.55, ALogP 3.07, HBA 4, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIKey: KNQAELGPSCSMKK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.79, ALogP 1.53, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCCN2CC(C)CC(C)C2)CC1
InChIKey: KUWQDYQQBVEYSM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 440.61, ALogP 2.18, HBA 6, HBD 1, PSA 95.75, QED 0.65
Compound (SMILES): Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n12
InChIKey: PUWWBNYFYGULFS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 523.68, ALogP 4.71, HBA 7, HBD 1, PSA 96.67, QED 0.37
Compound (SMILES): COc1ccccc1C(=O)CSc1cccc[n+]1[O-]
InChIKey: KYRGMIFMVGFUOH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 275.33, ALogP 2.3, HBA 4, HBD 0, PSA 53.24, QED 0.36
Compound (SMILES): CCn1cc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2ccc(Br)cn2)c(C)n1
InChIKey: SBDZZAZRMTYYQJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.37, ALogP 4.82, HBA 6, HBD 2, PSA 92.4, QED 0.67
Compound (SMILES): CCCCn1cnc2c(oc3ccccc32)c1=O
InChIKey: ZZZMUKMURDIYLU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 242.28, ALogP 2.94, HBA 4, HBD 0, PSA 48.03, QED 0.71
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCc4ccccc43)c2cc1Cl
InChIKey: KYZFLUPURAXETE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.8, ALogP 4.32, HBA 3, HBD 0, PSA 33.45, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(C3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)[nH]n2)cc1
InChIKey: NGBBOMNRZQUQGA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.46, ALogP 4.37, HBA 5, HBD 1, PSA 84.29, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)C2OCCc3ccccc32)cc1C
InChIKey: UJRWQUIYKYEMAE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.36, ALogP 3.56, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC
InChIKey: DABHSSCZWAQBMZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 2.63, HBA 6, HBD 2, PSA 97.73, QED 0.9
Compound (SMILES): C=CCN(CC#CCOc1ccccc1OC)CC=C.O=C(O)C(=O)O
InChIKey: YWZUTAYKLUCXSU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.36, ALogP 2.75, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): Cc1ccc(CSCC2Nc3ccc(C(=O)N4CCN(c5cccc(C)c5)C(C)C4)cc3NC2=O)cc1
InChIKey: RSPFETYWDBOQOX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 514.7, ALogP 5.32, HBA 5, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): CCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl
InChIKey: WEYRICBAHLOPLJ-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 353.47, ALogP 3.47, HBA 5, HBD 2, PSA 63.17, QED 0.65
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccco1)c1ccccc1
InChIKey: WRIIRYNJKLBQJP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.32, ALogP 1.23, HBA 4, HBD 3, PSA 83.37, QED 0.57
Compound (SMILES): Cc1ccccc1N1CC(C(=O)N2CC(C)OC(C)C2)CC1=O
InChIKey: AEEBSPSKQFXQGG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 316.4, ALogP 1.98, HBA 3, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): COc1ccc(Cl)cc1N1C(=O)C2CCCN2C1c1ccc(F)c(F)c1
InChIKey: BBNANEGZNRVYTF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.81, ALogP 4.14, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(COc3ccc4ccccc4c3)n2)n1
InChIKey: GSARPZNTMPVEFD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.39, ALogP 3.69, HBA 6, HBD 2, PSA 88.61, QED 0.57
Compound (SMILES): CC12CC3CC(C)(C1)CC(C(=O)Nc1nncs1)(C3)C2
InChIKey: OFDUPFAUANTZMB-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 291.42, ALogP 3.47, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): CCOC(=O)C(CCCOc1ccc(C(C)CC)cc1)C(=O)OCC
InChIKey: JXJAHNPNWYYTCT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 350.46, ALogP 4.1, HBA 5, HBD 0, PSA 61.83, QED 0.34
Compound (SMILES): Cc1cc(C)n2c(Br)c(CN3CCCC(C)C3)nc2n1
InChIKey: MOZWZLYQSAMUPQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.27, ALogP 3.34, HBA 4, HBD 0, PSA 33.43, QED 0.84
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCSCc2ccco2)cc1OC
InChIKey: GHKFHNIYSYJGGR-SOFGYWHQSA-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 347.44, ALogP 3.36, HBA 5, HBD 1, PSA 60.7, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(c2c(N3CCc4ccccc4C3)c(=O)c2=O)CC1
InChIKey: VXSJDGYUGNKOMR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.42, ALogP 1.12, HBA 6, HBD 0, PSA 70.16, QED 0.76
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2Cl)cnc2cc3c(cc12)OCO3
InChIKey: ZENCIJVYHSINQC-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 360.2, ALogP 4.81, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): NC(=O)CC(N=C(S)NCc1ccccc1)C(=O)O
InChIKey: REQGIXNVVOGCDG-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 281.34, ALogP 0.39, HBA 3, HBD 4, PSA 104.78, QED 0.34
Compound (SMILES): Cc1cccc(OCc2nnc(S)o2)c1
InChIKey: BKXGWMZQIKEMTN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 222.27, ALogP 2.25, HBA 5, HBD 1, PSA 48.15, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)c2ncccc12
InChIKey: ZIMNQOYASPWZSG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 443.48, ALogP 2.27, HBA 7, HBD 1, PSA 107.06, QED 0.62
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N12
InChIKey: RHGSJPOVGDUOHW-GODSMQODSA-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 412.45, ALogP 3.44, HBA 8, HBD 1, PSA 108.32, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc3cc(C)ccc3[nH]2)cc1
InChIKey: IYTYHTFXBKBPKP-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 339.42, ALogP 3.8, HBA 4, HBD 2, PSA 74.85, QED 0.55
Compound (SMILES): O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1cccnc1
InChIKey: UDEOTVWGZBMHRP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.4, ALogP 2.63, HBA 4, HBD 2, PSA 66.38, QED 0.79
Compound (SMILES): CC(C(=O)NCCCc1ccccc1)n1cccc1C(=O)c1ccccc1
InChIKey: FRBRKVAETGMSPL-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 360.46, ALogP 4.03, HBA 3, HBD 1, PSA 51.1, QED 0.49
Compound (SMILES): CCCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccccn1
InChIKey: IHKJGZBBFIVNEP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.51, ALogP 3.2, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): O=C(Nc1cc(F)c(Br)cc1F)c1ccc(Cl)cc1
InChIKey: ODOHWZUZGUDPTI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 346.56, ALogP 4.63, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): c1coc(CNc2nc3ccccc3s2)c1
InChIKey: UASYKADDHTUIKO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 230.29, ALogP 3.5, HBA 4, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): COc1cc(NC(=O)CN2CCCCC2C)c(C)cc1[N+](=O)[O-]
InChIKey: GSAWCAVIHFXXOC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 321.38, ALogP 2.72, HBA 5, HBD 1, PSA 84.71, QED 0.67