lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1oc2nc(CC(C)C)c3c(c2c1N)CCC3
InChIKey: LXUAVIPUGDDUJH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.37, ALogP 3.27, HBA 5, HBD 1, PSA 78.35, QED 0.88
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: WULIVKNILNZPAD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.43, ALogP 2.54, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): NSc1nc(N)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1
InChIKey: AEBSTENDHGEIDG-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 346.42, ALogP 3.3, HBA 7, HBD 2, PSA 103.6, QED 0.43
Compound (SMILES): CCOc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1cccs1
InChIKey: HCZDEWMRUZGFGZ-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 357.44, ALogP 3.41, HBA 4, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): N=C(COc1ccccc1)NNS(=O)(=O)c1ccccc1
InChIKey: UNXISIAQYQSSDG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.36, ALogP 1.53, HBA 4, HBD 3, PSA 91.28, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cc(C)ccn3)c2)cc1
InChIKey: KQIRRLSFUGSOQL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.46, ALogP 3.75, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): Cc1cccc(-c2nnc(S)n2-c2ccccc2)c1[N+](=O)[O-]
InChIKey: TVNYNMOYWJLTCZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.35, ALogP 3.44, HBA 6, HBD 1, PSA 73.85, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(NC(=O)CN3CCCCC3)s2)c1
InChIKey: GQUAOZJZXXPBRM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.55, ALogP 3, HBA 7, HBD 2, PSA 87.22, QED 0.54
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccc(Cl)cc3)n2)cc1
InChIKey: OSGVQOJAOGLNRL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.9, ALogP 4.53, HBA 4, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(C(C)C)nc3sc4c(c23)CCCC4)no1
InChIKey: YDNOFJHPILBPHP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.55, ALogP 4.72, HBA 7, HBD 1, PSA 80.91, QED 0.49
Compound (SMILES): C=CCn1c(-c2ccc(Cl)cc2)cnc1S
InChIKey: RVZDYGLPPSNPAP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 250.75, ALogP 3.68, HBA 3, HBD 1, PSA 17.82, QED 0.65
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)o1
InChIKey: PUEQIKAAUOYPET-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.3, ALogP 1.84, HBA 7, HBD 1, PSA 86.48, QED 0.86
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1CCC2(CC1)OCCO2
InChIKey: SKQQSRZFHCYRDO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.37, ALogP 3.21, HBA 3, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): C[C@@H](CO)NC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3
InChIKey: ZEDBRFXWMRHMAA-NSHDSACASA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.35, ALogP 2.03, HBA 5, HBD 2, PSA 76.38, QED 0.77
Compound (SMILES): COc1ccc(OCC(=O)Nc2nnc(C)s2)cc1
InChIKey: QLHWOEUOOMSCBF-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 279.32, ALogP 1.87, HBA 6, HBD 1, PSA 73.34, QED 0.9
Compound (SMILES): CC1CCN(CC(=O)N2CCCc3c2c(=O)oc2ccc(OCc4ccccc4)cc32)CC1
InChIKey: LZLPBGGEPLMZGZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.55, ALogP 4.38, HBA 5, HBD 0, PSA 62.99, QED 0.54
Compound (SMILES): Cc1ccc(C(C)C)c(OCCCN2CCc3ccccc3C2)c1.Cl
InChIKey: GOYFCNXIBGTFHB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.48, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CC(C)OC(=O)C1CC(C)(O)C(=O)C(C(=O)OC(C)C)C1c1ccc([N+](=O)[O-])cc1
InChIKey: DFQLPYSPKQLGGU-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 421.45, ALogP 2.54, HBA 8, HBD 1, PSA 133.04, QED 0.32
Compound (SMILES): CN(C)C(=O)Oc1ccc(OC(=O)c2ccccc2)cc1
InChIKey: YROYORIEZFWBBX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.3, ALogP 2.97, HBA 4, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): Cc1cccc(CSc2nnc(-c3ccco3)o2)c1
InChIKey: TZKSESZBBYDRFY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 272.33, ALogP 3.93, HBA 5, HBD 0, PSA 52.06, QED 0.67
Compound (SMILES): N#C/C(=C(/O)Oc1ccccc1)c1nc2ccccc2c2ccccc12
InChIKey: UFFCXTSEXALZAF-ZBJSNUHESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.37, ALogP 5.22, HBA 4, HBD 1, PSA 66.14, QED 0.32
Compound (SMILES): O=C(C[n+]1ccccc1)Nc1ccc(Oc2ccccc2)cc1.[Cl-]
InChIKey: HSZCOOITGDLHKK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 305.36, ALogP 3.41, HBA 2, HBD 1, PSA 42.21, QED 0.73
Compound (SMILES): CCN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3n2Cc2ccccc2)CC1
InChIKey: WRPAVBMCYAETTC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.5, ALogP 2.48, HBA 6, HBD 0, PSA 62.85, QED 0.51
Compound (SMILES): O=c1c2ccccc2nnn1Cc1nnc(-c2ccccc2Br)o1
InChIKey: VEUPAWAZFDYFEE-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 384.19, ALogP 2.65, HBA 7, HBD 0, PSA 86.7, QED 0.54
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1)NNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: TZFVCVLOKUQARQ-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 401.47, ALogP 3.38, HBA 3, HBD 3, PSA 87.3, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)cc1
InChIKey: FILRRCIGPIUKPM-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 444.6, ALogP 1.84, HBA 5, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(C[S+]([O-])Cc3cccc(Cl)c3)o2)cc1
InChIKey: OHSVRDUYOWPXSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 417.91, ALogP 4.32, HBA 4, HBD 1, PSA 74.53, QED 0.55
Compound (SMILES): COC(OC)c1ccnc(-c2ccc(OC(=O)c3ccccc3)cc2)n1
InChIKey: SNMMUJAMACXUOV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.37, ALogP 3.65, HBA 6, HBD 0, PSA 70.54, QED 0.38
Compound (SMILES): CC(Oc1ccccc1)C(=O)OCC(=O)NC(=O)NCc1ccco1
InChIKey: WSBQEXJHVHNJJX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.34, ALogP 1.62, HBA 6, HBD 2, PSA 106.87, QED 0.74
Compound (SMILES): CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: CSQFDXWNNSXFIY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.53, ALogP 3.21, HBA 5, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1C(=O)N1CCCC1
InChIKey: OVUTUPKZDJIGRW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498, ALogP 4.41, HBA 4, HBD 1, PSA 86.79, QED 0.52
Compound (SMILES): Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)o1
InChIKey: DIWGDUXLFWNLHI-HZHRSRAPSA-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 413.48, ALogP 4.2, HBA 3, HBD 3, PSA 87.13, QED 0.4
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)NCC3CCCO3)cs2)cc1
InChIKey: SSSQCUFTXOHJPI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.41, ALogP 3.1, HBA 5, HBD 2, PSA 63.25, QED 0.89
Compound (SMILES): CN(C)C(CNC(=O)c1cnc(Cl)c(Cl)c1)c1ccccc1
InChIKey: AEOFNTZWSKMVEO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.24, ALogP 3.42, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1
InChIKey: RLOANLYBHDHVOZ-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 330.77, ALogP 3.01, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)C1c1ccncc1
InChIKey: ARRXHMFQZZQUKN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.48, ALogP 2.9, HBA 8, HBD 1, PSA 105.62, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CC(=O)N2CCC3(CC2)OCCO3)c2ccco2)cc1
InChIKey: RVLRXPUKQDUONV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.51, ALogP 2.36, HBA 6, HBD 1, PSA 98.08, QED 0.75
Compound (SMILES): Clc1ccc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: LLAONCZFIOOLBA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.95, ALogP 5.27, HBA 3, HBD 1, PSA 18.51, QED 0.62
Compound (SMILES): CCOc1ccc2[nH]c(SCC(=O)NC3CCCCC3)nc2c1
InChIKey: UFHZAKJCJGJUNN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.46, ALogP 3.5, HBA 4, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)O)cc1C
InChIKey: BQBZVJSVOQMDRC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 242.3, ALogP 1.55, HBA 3, HBD 1, PSA 71.44, QED 0.87
Compound (SMILES): CCCN(C(=O)c1ccco1)c1nnc(-c2cccc(C)c2)s1
InChIKey: OJXATFGGBNXJRC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.41, ALogP 4.16, HBA 5, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): CC(NC(=O)COc1ccc(Br)cc1)C1CCCO1
InChIKey: OTPNPJIEBQCWGN-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 328.21, ALogP 2.51, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCC(=O)N(CC)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: KFWSOMGPCXLBRB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.39, ALogP 3.58, HBA 4, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): Cn1c(-c2ccc(Br)o2)nc2cc(Br)ccc21
InChIKey: RWFILZXCLJOOIP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.02, ALogP 4.36, HBA 3, HBD 0, PSA 30.96, QED 0.65
Compound (SMILES): COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccccc1F.Cl
InChIKey: AGPVRVPBLAKESX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.49, ALogP 5.23, HBA 3, HBD 2, PSA 46.28, QED 0.38
Compound (SMILES): Cc1cc(C)c[n+](-c2[n-]c(=O)sc2C=NN=C(N)S)c1
InChIKey: PWPSDEPXHIBYJL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.4, ALogP 0.54, HBA 4, HBD 2, PSA 85.79, QED 0.29
Compound (SMILES): Oc1c(-c2ncc(C(F)(F)F)cc2Cl)cnc2ccc(C(F)(F)F)cc12
InChIKey: UINKGPCOGHRZKU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 392.69, ALogP 5.69, HBA 3, HBD 1, PSA 46.01, QED 0.54
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCC(C)CC3)c(O)nc12
InChIKey: ATRJWSBCUZSGRD-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 472.55, ALogP 3.83, HBA 9, HBD 1, PSA 98.42, QED 0.47
Compound (SMILES): O=C(Cn1nc(Cc2ccncc2)c2ccccc2c1=O)N1CCc2ccccc2C1
InChIKey: XZBVOBVPOVYLGF-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  3480 nM (pChEMBL 5.458000183105469)
Descriptors: MW 410.48, ALogP 2.97, HBA 5, HBD 0, PSA 68.09, QED 0.52
Compound (SMILES): CC(=O)N(C)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: FOXQOZCFDVXBRX-KPKJPENVSA-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 328.8, ALogP 3.97, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1
InChIKey: OBYTZJCMIONBCI-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 338.47, ALogP 2.47, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1
InChIKey: JICAPKLAVDAQFT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 475.55, ALogP 3.08, HBA 8, HBD 1, PSA 107.06, QED 0.58
Compound (SMILES): CCOC(=O)C(NC(=O)Nc1ccc(C(N)=O)cc1)(c1ccccc1)C(F)(F)F
InChIKey: JHEGGCZQQDSOHJ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 409.36, ALogP 2.93, HBA 4, HBD 3, PSA 110.52, QED 0.64
Compound (SMILES): Cc1ccc(OCC(=O)N2CCc3ccccc3C2)c([N+](=O)[O-])n1
InChIKey: JDAIKOYIOSIRHK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.34, ALogP 2.26, HBA 5, HBD 0, PSA 85.57, QED 0.63
Compound (SMILES): CC(=O)c1cc(-c2ccccc2)n(CC(=O)N2CCN(C3CCCC3)CC2)c1C
InChIKey: LUMFCZZBJFTSDE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 393.53, ALogP 3.75, HBA 4, HBD 0, PSA 45.55, QED 0.73
Compound (SMILES): O=C(Nc1cccc2ccccc12)C1CCCC1
InChIKey: OIAFDYISGAVWKU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 239.32, ALogP 3.97, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCCCS(=O)(=O)NC1=NCN(C2CCN(Cc3ccccc3)CC2)CN1
InChIKey: DZGQQVYBGZMKCT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.56, ALogP 1.55, HBA 6, HBD 2, PSA 77.04, QED 0.73
Compound (SMILES): CCc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(O)nn2)s1
InChIKey: YYGZLVYVYKOYHW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.57, ALogP 3.26, HBA 7, HBD 2, PSA 112.49, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C(C)C)C(C)C)cc1OC
InChIKey: QIZUDJKKQALEBC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 315.44, ALogP 2.66, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(CS(=O)(=O)CC(O)CN2CCCC2=O)cc1
InChIKey: GCVNOKCUAJGEQR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 353.48, ALogP 1.88, HBA 4, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)c2ccc(Br)o2)CS(=O)(=O)C3)cc1
InChIKey: OMRYFBNSMPFWES-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.29, ALogP 2.92, HBA 7, HBD 1, PSA 103.43, QED 0.65
Compound (SMILES): Cc1nc(-c2cc(-c3ccc(Cl)cc3)no2)cs1
InChIKey: CQUOFMNFVXOURX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 276.75, ALogP 4.43, HBA 4, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)cc1
InChIKey: MZJIEYGLEQJHPX-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.35, ALogP 1.75, HBA 5, HBD 2, PSA 93.09, QED 0.69
Compound (SMILES): Cc1c(OC(C)C(=O)NCc2ccccn2)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: YBIFQMRNDBPZAB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.46, ALogP 3.46, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): CCNC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2s1
InChIKey: GASBQCVAGJLIAS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.48, ALogP 2.56, HBA 7, HBD 2, PSA 97.39, QED 0.41
Compound (SMILES): N#CC1(Cc2ccc(Cl)cc2)c2ccccc2C=CN1C(=O)c1ccccc1
InChIKey: OOAILIORQKTLIT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.87, ALogP 5.43, HBA 2, HBD 0, PSA 44.1, QED 0.6
Compound (SMILES): COc1ccccc1-n1cnnc1SCC(=O)c1cc(C)n(Cc2cccs2)c1C
InChIKey: OUEDIOPFXSWDPQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.58, ALogP 4.78, HBA 8, HBD 0, PSA 61.94, QED 0.29
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C
InChIKey: TUNMGGFLUQICPA-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 445.57, ALogP 4.36, HBA 6, HBD 2, PSA 97.39, QED 0.48
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NCc3ccco3)n2C)cc1
InChIKey: YBNJGKBDTGJXMW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.42, ALogP 2.49, HBA 7, HBD 1, PSA 82.18, QED 0.65
Compound (SMILES): Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: QVXSMTHKFBACMS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 306.41, ALogP 4.37, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: ZBLHKJMPDFGDTA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.48, ALogP 4.39, HBA 5, HBD 1, PSA 67.35, QED 0.54
Compound (SMILES): O=C(c1ccccn1)c1ccc2ccccc2n1
InChIKey: NCTFUSHEDTZFOU-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 565 nM (pChEMBL 6.25)
Descriptors: MW 234.26, ALogP 2.86, HBA 3, HBD 0, PSA 42.85, QED 0.64
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: MYUBFGDENWXBAM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.46, ALogP 4.34, HBA 5, HBD 1, PSA 81.43, QED 0.68
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)N(Cc2ccccc2)C(C)C)n1
InChIKey: ABMIXYHMUMERIL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.5, ALogP 3.66, HBA 5, HBD 1, PSA 66.32, QED 0.58
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(C)CC2)c2sccc23)cc1
InChIKey: XXCDXBDZFHMZPB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 456.6, ALogP 3.05, HBA 9, HBD 0, PSA 83.7, QED 0.47
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/c2c(CCN(C)C(=O)c3ccccc3)cc3c(c2OC)OCO3)C1=O
InChIKey: OPWCHZIQXUKNMP-RGEXLXHISA-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 491.5, ALogP 2.39, HBA 7, HBD 1, PSA 114.48, QED 0.34
Compound (SMILES): CCCc1nc(SC)ncc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: IZEVWOTYFNSEKD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.94, ALogP 3.77, HBA 5, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2C(C)=O)c(F)c1
InChIKey: MVXVTEZBINHTOW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.49, ALogP 5.31, HBA 3, HBD 1, PSA 62.4, QED 0.44
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)c(C)n1Cc1ccccc1
InChIKey: JGXVEFSBVPQLIL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.5, ALogP 3.73, HBA 4, HBD 1, PSA 71.41, QED 0.5
Compound (SMILES): CCC1NC(S)=NC(C)=C1C(=O)c1ccccc1
InChIKey: NUIAYYIPBYCJGE-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 260.36, ALogP 2.81, HBA 3, HBD 2, PSA 41.46, QED 0.65
Compound (SMILES): CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1
InChIKey: ACGDRRDSLODENT-CWBXHPNXSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 457.49, ALogP 2.83, HBA 7, HBD 0, PSA 96.35, QED 0.3
Compound (SMILES): CCCOc1ccc(CNC(=O)C(C)n2nc(C)n3c(cc4occc43)c2=O)cc1
InChIKey: OZUSXQIDDKYREZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 408.46, ALogP 3.22, HBA 7, HBD 1, PSA 90.77, QED 0.51
Compound (SMILES): O=C(O)CC1(CC(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)nc2)CCCC1
InChIKey: WADAQSYYVREPRT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.4, ALogP 5.26, HBA 4, HBD 2, PSA 88.52, QED 0.64
Compound (SMILES): CSc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1
InChIKey: OWNLMVNSQNQECB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.54, ALogP 5.22, HBA 3, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cn3cnc4sc(C)c(S(=O)(=O)N5CCC(C)CC5)c4c3=O)CC2)cc1
InChIKey: YJKDXIYDJDZAHS-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 559.71, ALogP 2.54, HBA 9, HBD 0, PSA 105.05, QED 0.46
Compound (SMILES): Cc1ccccc1[S+]([O-])Cc1ccc(C(=O)NC2CC2)o1
InChIKey: VABCCLFMIYIJCK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.38, ALogP 2.79, HBA 3, HBD 1, PSA 65.3, QED 0.86
Compound (SMILES): COc1ccc(-n2ncc3c(SCC(=O)N4CCN(c5ccccc5OC)CC4)ncnc32)cc1
InChIKey: PZWHGWIFLZLNKP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.59, ALogP 3.27, HBA 9, HBD 0, PSA 85.61, QED 0.29
Compound (SMILES): Cc1cc(C)c(N=C(S)N(C)C)cc1C
InChIKey: KWZNNBMPOXVUQZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 222.36, ALogP 3.09, HBA 1, HBD 1, PSA 15.6, QED 0.44
Compound (SMILES): Cc1ccc(CN2CCC(CNC(=O)c3cnn(-c4ccccc4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIKey: AIBDDAPEEITJBZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 571.77, ALogP 5.94, HBA 6, HBD 1, PSA 79.7, QED 0.38
Compound (SMILES): COc1cc2c(cc1NC(=O)CSCC(=O)O)oc1ccccc12
InChIKey: AFTTXACKMMNELW-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 345.38, ALogP 3.35, HBA 5, HBD 2, PSA 88.77, QED 0.71