lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Cn1c(=O)c(-c2cc(Br)ccc2N)nc2ccccc21
InChIKey: ASZBWJQBOKYYNH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.25, ALogP 2.97, HBA 6, HBD 1, PSA 87.21, QED 0.54
Compound (SMILES): Cc1ccc(N=Nc2cc(C)ccc2N)cc1
InChIKey: BBVUAJTZGSWJDD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 225.29, ALogP 4.3, HBA 3, HBD 1, PSA 50.74, QED 0.6
Compound (SMILES): COc1ccccc1C1Nc2c(sc3nc(C)cc(C)c23)C(=O)N1c1ccccc1
InChIKey: MWBYXTBAQSVAOZ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.52, ALogP 5.69, HBA 5, HBD 1, PSA 54.46, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIKey: BYLKWMPIZGRAOD-VGOFMYFVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.28, ALogP 5.19, HBA 2, HBD 0, PSA 20.31, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(Oc3ccc4ccccc4c3)n2C)n(C)c1=O
InChIKey: JWBMNROGQMNFPZ-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 336.35, ALogP 1.92, HBA 7, HBD 0, PSA 71.05, QED 0.56
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCCN1CCOCC1
InChIKey: XSVIMOCBYACATA-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 387.44, ALogP 1.94, HBA 8, HBD 1, PSA 89.99, QED 0.72
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2ccc(Br)cc12
InChIKey: XJZIQNNJZWPUOX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu binding assay in presence of kinase tracer 314
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 328.21, ALogP 4.03, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(-c2ccco2)s1
InChIKey: CFWUDFCCWDVQIN-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 285.33, ALogP 2.98, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1cc2ncn(CCOc3ccccc3)c2cc1C
InChIKey: YGWKWAAOMKWUQY-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 266.34, ALogP 3.73, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CS(=O)(=O)O.OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: VNJHUUNVDMYCRH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.43, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: JJTHSVZFHVDTNT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 269.3, ALogP 2.39, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): Cc1cc2n(n1)C(c1ccccc1)Nc1ccccc1-2
InChIKey: UOPUWDHABWQXES-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 261.33, ALogP 3.83, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CCc1nc2sc3c(c2c(=O)n1NC(=O)CCl)CCCC3
InChIKey: CUVDDEYCMGFIJT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.82, ALogP 2.21, HBA 5, HBD 1, PSA 63.99, QED 0.88
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(OCc2nc3ccccc3s2)cc1
InChIKey: BSVBMDIMYKSWBY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.43, ALogP 4.07, HBA 5, HBD 2, PSA 88.52, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc(-n2cccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: HFOBXGSLYCFVGF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.26, ALogP 4.58, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CC(=O)NCC(=O)N(c1ccccc1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: RHUISGNIOBZMND-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.54, ALogP 3.31, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCCCC1
InChIKey: AZNDQFIGRPVMIG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.47, ALogP 3.18, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1
InChIKey: OIQCEASQWFIMFS-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3854 nM (pChEMBL 5.409999847412109)
Descriptors: MW 312.39, ALogP 3.32, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CSc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1
InChIKey: XSNFBAQSLMBXQL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.48, ALogP 3.85, HBA 3, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): COc1cccc2cc(-c3nnc(SCC(=O)Nc4nc(C)cs4)n3C)oc12
InChIKey: GCESGUWIWFMCDB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.5, ALogP 3.73, HBA 9, HBD 1, PSA 95.07, QED 0.48
Compound (SMILES): O=C(Nc1cccs1)Nc1ccc(Br)cc1F
InChIKey: VXHCBMYDGSQTFB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.17, ALogP 4.29, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CCCCC(c1nnnn1CCOC)N1CCN(c2cccc(OC)c2)CC1.Cl
InChIKey: CTMYVIZVRFRENY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.52, ALogP 2.38, HBA 8, HBD 0, PSA 68.54, QED 0.62
Compound (SMILES): COCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: HWIPLDJDWAKQMD-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 365.39, ALogP 2.18, HBA 7, HBD 2, PSA 108.2, QED 0.51
Compound (SMILES): CCOC(=O)C(NC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O)C(C)C
InChIKey: LGLLXTFYYXSARU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.43, ALogP 2.72, HBA 5, HBD 2, PSA 87.74, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1
InChIKey: OFVPMKZSPQQCQY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.32, ALogP 4.1, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CN(C)c1ncc(/C=C2/C(=O)NC(=S)N(C3CCCCC3)C2=O)cn1
InChIKey: QUXXIHWEMONHOM-JYRVWZFOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.46, ALogP 1.5, HBA 6, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1ccccc1Sc1ccccc1
InChIKey: NOMDKXVYHQXDAF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.33, ALogP 5.78, HBA 2, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: XTCUFGCLKNMWGI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.43, ALogP 3.38, HBA 5, HBD 3, PSA 113.37, QED 0.41
Compound (SMILES): CC1=C(C#N)C(c2ccc3ncccc3c2)C(C#N)=C(C)N1
InChIKey: VRZUWEIICYASPN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 286.34, ALogP 3.52, HBA 4, HBD 1, PSA 72.5, QED 0.87
Compound (SMILES): FC(F)Sc1ccc(-[n+]2cc(-c3ccccc3)n3c2CCC3)cc1.[Br-]
InChIKey: NPNCBEGPNLZPEQ-UHFFFAOYSA-M
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 343.42, ALogP 4.69, HBA 2, HBD 0, PSA 8.81, QED 0.49
Compound (SMILES): CCOc1ccc(NC(=NCc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: HJHTUVLNBHRHEL-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 547.59, ALogP 4.55, HBA 8, HBD 2, PSA 126.76, QED 0.24
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)N3CCc4ccccc4C3)noc1-2
InChIKey: QPHVUSKQHSURAX-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 360.41, ALogP 3.65, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): Cc1ccc2cc(C#N)c(N3CCCC3)nc2c1C
InChIKey: NRUKFGNBWUGWDF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.33, ALogP 3.32, HBA 3, HBD 0, PSA 39.92, QED 0.78
Compound (SMILES): OC(COc1ccc(OCc2ccccc2)cc1)CN1CCCCC1
InChIKey: DWUSGPIVURZHPP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.45, ALogP 3.49, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1ccccc1F
InChIKey: GDKWCAREGHLWPB-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 457.91, ALogP 5.27, HBA 7, HBD 0, PSA 70.15, QED 0.25
Compound (SMILES): O=c1c2c3c(sc2n(CCN2CCCC2)c(=O)n1Cc1ccco1)CCCCC3
InChIKey: WKFKCGKWWICLCM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.54, ALogP 3.23, HBA 7, HBD 0, PSA 60.38, QED 0.6
Compound (SMILES): Clc1ccc(SCCOCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: AWYSHKVLYRTGOE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 299.87, ALogP 3.93, HBA 3, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CN1C=CC=C/C1=C1\SC(=S)N(Cc2ccccc2)C1=O
InChIKey: SOEBRWNWZYYKDJ-BUHFOSPRSA-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 314.44, ALogP 3.27, HBA 4, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OC(=O)N(C)C)cc12
InChIKey: CHFSDAGTHMHVOI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.4, ALogP 4.35, HBA 6, HBD 0, PSA 78.21, QED 0.61
Compound (SMILES): c1ccc(Oc2cccc(OCCCCSc3ncccn3)c2)cc1
InChIKey: XAIZFLSDVFNJCA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.46, ALogP 5.22, HBA 5, HBD 0, PSA 44.24, QED 0.3
Compound (SMILES): CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1
InChIKey: VIUDPZBXTYZPHE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.46, ALogP 3.2, HBA 7, HBD 0, PSA 88.34, QED 0.51
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: KFWOEKJSWZENOQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.41, ALogP 3.01, HBA 4, HBD 1, PSA 75.71, QED 0.93
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccccc2F)cc1
InChIKey: ZUJRILFEGPWBCR-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 288.28, ALogP 3.26, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)o2)cc1
InChIKey: KVDIQMYFXIVDDC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 37494.74 nM (pChEMBL 4.429999828338623)
Descriptors: MW 413.45, ALogP 3.22, HBA 6, HBD 1, PSA 94.84, QED 0.67
Compound (SMILES): Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccco2)c1
InChIKey: VBEZDYVOOWBVLM-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 410.47, ALogP 2.81, HBA 6, HBD 1, PSA 83.22, QED 0.74
Compound (SMILES): O=C1c2cccc3c(N4CCOCC4)c([N+](=O)[O-])cc(c23)C(=O)N1c1cccc2ccccc12
InChIKey: UGPPGDBNEYXTLQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.45, ALogP 4.54, HBA 6, HBD 0, PSA 92.99, QED 0.26
Compound (SMILES): O=S(=O)(Nc1ccc2ccccc2c1)c1ccccc1
InChIKey: XDNYJBFMZAMPSW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.35, ALogP 3.64, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): Cn1c(-c2ccccc2)c(CCO)c2ccccc21
InChIKey: GVDVAPWUZYDSMV-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 251.33, ALogP 3.38, HBA 2, HBD 1, PSA 25.16, QED 0.76
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cc5ccccc5cc4O)n3C)CC2)cc1
InChIKey: JPLGGXMXOVYUKB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.6, ALogP 3.79, HBA 8, HBD 1, PSA 83.72, QED 0.41
Compound (SMILES): COc1ccc(-c2nc3ccccc3n2CCC(C)C)cc1OC
InChIKey: KTHRWLXJBVXNHI-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 324.42, ALogP 4.77, HBA 4, HBD 0, PSA 36.28, QED 0.66
Compound (SMILES): CC12CC3CC(C)(C1)CC(C(=O)NC1=NCCS1)(C3)C2
InChIKey: XLVMPERBAHLQIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.45, ALogP 3.2, HBA 3, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccnc2)cc1
InChIKey: RQOXLTKDNBCUHK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.39, ALogP 3.18, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC1CCCN(CCC(=O)c2ccc(Br)cc2)C1.Cl
InChIKey: RQUVLSVCSUHHMM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 20051 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.24, ALogP 3.75, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cccs1)C(F)(F)F
InChIKey: CVXKHTICAQMPKS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 345.28, ALogP 3.63, HBA 5, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): O=C(CSc1nc[nH]n1)c1ccco1
InChIKey: UHYCGEMACRGOGH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 209.23, ALogP 1.37, HBA 5, HBD 1, PSA 71.78, QED 0.61
Compound (SMILES): NC(=NOC(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: NQTXZASVKCMEQW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 364.15, ALogP 2.83, HBA 5, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cccc(C)c2NC1(C)C
InChIKey: UUSLHDXBBMNGHD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 563.68, ALogP 3.99, HBA 12, HBD 1, PSA 117.23, QED 0.42
Compound (SMILES): COc1cccc(-n2cnc3cccc(N)c32)c1
InChIKey: RZZYCJIURCZZFA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 239.28, ALogP 2.62, HBA 4, HBD 1, PSA 53.07, QED 0.7
Compound (SMILES): Cc1oc(-c2cccs2)nc1CSCC(=O)N1CCC2(CC1)OCCO2
InChIKey: VDPMDOCQIMYHKF-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 394.52, ALogP 3.31, HBA 7, HBD 0, PSA 64.8, QED 0.78
Compound (SMILES): Cc1cccc(-c2nnc(NC(=O)c3cccs3)s2)c1
InChIKey: MSHYTEDSWNKCRI-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 301.4, ALogP 3.83, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)cc12
InChIKey: WZZJQHPNLFLEMB-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 282.3, ALogP 3.98, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): O=C(Cc1sc(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: IJXIAMUFSODZNV-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 404.92, ALogP 6.31, HBA 3, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): CCN1CCN(C(=S)NC(=O)c2cccs2)CC1
InChIKey: AQERCXXEQQSGHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 283.42, ALogP 1.4, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1ncccn1)c1ccccc1Br
InChIKey: HLSOZRZUJWWITG-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 337.2, ALogP 2.37, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: CWSLSXKXNPVYDH-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 464.53, ALogP 3.7, HBA 6, HBD 2, PSA 108.47, QED 0.45
Compound (SMILES): CC1CCCC(C)N1C(=O)c1cc(-c2cccs2)on1
InChIKey: LTRBIPQJEBMNOH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.39, ALogP 3.81, HBA 4, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(N2CCOCC2)c2ccccc2n1
InChIKey: MMFABYWYULZIBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.35, ALogP 4.15, HBA 4, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C
InChIKey: QAHFXGJKIQAMTO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.53, ALogP 2.51, HBA 7, HBD 1, PSA 102.01, QED 0.7
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: VUCLFWSFUQONIV-YBFXNURJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 433.42, ALogP 3.05, HBA 6, HBD 2, PSA 121.85, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccco1)NCCc1ccccc1
InChIKey: IONSRUJWBBFNGR-CMDGGOBGSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 241.29, ALogP 2.65, HBA 2, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): CCC1(c2ccccc2)N=C(S)N(c2cccc(C)c2C)N1
InChIKey: GEEWVEUUFRCQEK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.45, ALogP 4.18, HBA 3, HBD 2, PSA 27.63, QED 0.83
Compound (SMILES): Cc1ccc(OCCCCNC2CCCC(C)C2C)c(C)c1.O=C(O)C(=O)O
InChIKey: ZNHAPVOWTPZJGI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.49, ALogP 4.88, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2CCCCC2)c1
InChIKey: AMKWLFXMVSRMCQ-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 245.32, ALogP 3.41, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)cc1
InChIKey: HLVVUHVMKRQKJT-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 366.42, ALogP 3.13, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccc(SCC(=O)Nc3nonc3C)nn2)cc1
InChIKey: NGHLECRWUWUYGX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.4, ALogP 2.87, HBA 7, HBD 1, PSA 93.8, QED 0.71
Compound (SMILES): CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccco2)c(Br)c1
InChIKey: AEKZOGLVLOZMLY-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 440.32, ALogP 2.88, HBA 5, HBD 3, PSA 92.6, QED 0.49
Compound (SMILES): CC(C)c1ccc(C(=O)NCCCc2ccccc2)cc1
InChIKey: BHMDTVXMLXYSOG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.4, ALogP 4.17, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCOC(=O)c1sc(NN=C2C(=O)CCCC2=O)c(C(=O)OCC)c1C
InChIKey: LGSVJSPEAHMKHC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.42, ALogP 2.5, HBA 9, HBD 1, PSA 111.13, QED 0.6
Compound (SMILES): O=C(Nc1ccc(F)cc1)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: DKCJOBRSOSGUQH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.41, ALogP 4.64, HBA 6, HBD 2, PSA 97.06, QED 0.47
Compound (SMILES): CC1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1
InChIKey: DTLAOWGXMWZBTP-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 303.79, ALogP 4.47, HBA 2, HBD 0, PSA 33.45, QED 0.82
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)NC1CCCCCCC1
InChIKey: MAODCPWPFMHRSM-BUHFOSPRSA-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 293.43, ALogP 3.69, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CCOC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: JZIGHFPBSMTISM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.33, ALogP 3.4, HBA 5, HBD 0, PSA 65.74, QED 0.67
Compound (SMILES): CCC(=O)NC(c1ccc(N(C)C)cc1)c1c(O)ccc2ccccc12
InChIKey: WIIVTVUNBAATAJ-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 348.45, ALogP 4.23, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIKey: BQZUFIHXKCQHOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.93, ALogP 4.25, HBA 5, HBD 3, PSA 127.36, QED 0.3
Compound (SMILES): Cc1cccc(C)c1Nc1nnc(SCc2nc3ccccc3s2)s1
InChIKey: RNEFBTWCZGFQEW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.56, ALogP 5.8, HBA 7, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2ccccc2c1
InChIKey: QZWSNIKNODRGIM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 80200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 277.32, ALogP 4.1, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CCOC(=O)CSc1nc2ccc(N)cc2s1
InChIKey: UTKWGIMCGGXPMY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.36, ALogP 2.53, HBA 6, HBD 1, PSA 65.21, QED 0.52
Compound (SMILES): Cc1no[n+]([O-])c1COc1cccc(/C=C2\N=C(c3ccccc3)OC2=O)c1
InChIKey: KZZAASIXNBZYLY-BOPFTXTBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.36, ALogP 2.54, HBA 7, HBD 0, PSA 100.86, QED 0.38
Compound (SMILES): Cc1cc(SCNC(=O)c2ccccc2)ncn1
InChIKey: RSJIWZOLNCBJPB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.33, ALogP 2.26, HBA 4, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-RDTXWAMCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CC1=NNC(=O)C1Oc1ccccc1
InChIKey: UDHDHGOVCKERAW-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 190.2, ALogP 0.94, HBA 3, HBD 1, PSA 50.69, QED 0.75