lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(Nc2nc3ccccc3[nH]2)n1
InChIKey: IHAVBFULRWYABW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 239.28, ALogP 2.71, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1
InChIKey: GHNYZHCIEGHOSU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.69, ALogP 5.93, HBA 7, HBD 0, PSA 32.67, QED 0.43
Compound (SMILES): N#CCSc1nc(-c2ccccc2)cs1
InChIKey: URSIHXVFHUUAQS-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 232.33, ALogP 3.43, HBA 4, HBD 0, PSA 36.68, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CCc2cc(S(=O)(=O)NCc3ccccc3Cl)ccc21
InChIKey: WLLRQZLKHBVHJU-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.91, ALogP 2.14, HBA 4, HBD 1, PSA 83.55, QED 0.83
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIKey: CEDJNFUPYKHTQW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.38, ALogP 4.43, HBA 5, HBD 1, PSA 90.7, QED 0.48
Compound (SMILES): Cc1ccc(OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: CEOXXDBWDDBFOO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.49, ALogP 2.42, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)N3CCN(C)CC3)c(C)o2)cc1OC
InChIKey: BBBGCJRFOKASFE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.52, ALogP 1.69, HBA 7, HBD 0, PSA 91.1, QED 0.63
Compound (SMILES): CCCC(NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O
InChIKey: RYDDGFRUBWPPQT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.51, ALogP 4.34, HBA 5, HBD 2, PSA 109.75, QED 0.53
Compound (SMILES): COC(=O)CC1C(=O)NCCN1C(S)=Nc1ccccc1
InChIKey: GTLPHQUYEJAACF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.38, ALogP 0.97, HBA 4, HBD 2, PSA 71, QED 0.38
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2ccc(Cl)cc2Cl)c(OC)c1
InChIKey: KLIYZTOAXWPBMK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.27, ALogP 4.55, HBA 6, HBD 1, PSA 49.17, QED 0.67
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCc2ccccc2C1
InChIKey: LVWIXINAGAFEGG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.49, ALogP 3.15, HBA 6, HBD 1, PSA 76.56, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N(C)C3CCCCC3)no2)cc1
InChIKey: HFUHHXLCJAJWFV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Dose Response Cell-Based Assay for Agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 373, 439 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.39, ALogP 4.05, HBA 3, HBD 0, PSA 46.34, QED 0.86
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)c(Cl)c1
InChIKey: LARMZOJPCUTPOD-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 443.9, ALogP 2.73, HBA 4, HBD 0, PSA 60.93, QED 0.71
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC1CC1
InChIKey: BMTLQGHMOTYZMQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 219.28, ALogP 1.96, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSC(N)=O
InChIKey: MIVRALCNDROBHX-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 258.73, ALogP 2.4, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIKey: CANLYJZFQFKLCI-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 487.53, ALogP 2.95, HBA 8, HBD 1, PSA 116.29, QED 0.46
Compound (SMILES): CCOC(=O)c1ccccc1C(=O)N1CCOCCOCCOCC1
InChIKey: KVDIUVPDAUAAKS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 351.4, ALogP 1.37, HBA 6, HBD 0, PSA 74.3, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc2nc(O)oc2c1
InChIKey: CNXZBVFXBIHCNH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 425.47, ALogP 3.32, HBA 8, HBD 2, PSA 123.14, QED 0.51
Compound (SMILES): CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C\c3ccc(OC)cc3)CC2)cc1
InChIKey: YCUWOWFIHGOZNM-ZROIWOOFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 509.63, ALogP 4.76, HBA 6, HBD 1, PSA 101.74, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)n1nc(-c2ccco2)nc1NCc1cccc(Cl)c1
InChIKey: MKUVICPSNWMIOH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.93, ALogP 5.19, HBA 7, HBD 1, PSA 90.02, QED 0.37
Compound (SMILES): CC(C)CCNC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1
InChIKey: UXOLMZRXMQVTNZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.54, ALogP 2.11, HBA 4, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)cc1F
InChIKey: HUVBUHYIMSWBHC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 444.48, ALogP 2.61, HBA 6, HBD 1, PSA 92.78, QED 0.69
Compound (SMILES): N#Cc1ccccc1OCC(=O)NC(=O)NC1CCS(=O)(=O)C1
InChIKey: VHNOYPRWUWROSR-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 337.36, ALogP -0.05, HBA 6, HBD 2, PSA 125.36, QED 0.79
Compound (SMILES): Cc1cccc(C(C)C)c1-n1nnnc1-c1ccccc1
InChIKey: GHLIFTSCRSQYIY-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 278.36, ALogP 3.76, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC1CCCc2ccccc21)C(C)C.O=CO
InChIKey: WCGPBZWTTADFCK-XDNSFTERSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.64, ALogP 1.54, HBA 5, HBD 5, PSA 125.35, QED 0.3
Compound (SMILES): C=CCSc1ncc(C(=O)OCC)c(N)n1
InChIKey: LHPSMRIEHWJIBI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 239.3, ALogP 1.51, HBA 6, HBD 1, PSA 78.1, QED 0.36
Compound (SMILES): CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)c(Br)c3)C(=N)N21
InChIKey: QIWDORPAKUKKSO-IHCXJTTMSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 523.35, ALogP 2.88, HBA 9, HBD 1, PSA 142.46, QED 0.28
Compound (SMILES): CC1=C2C(=O)OC(c3ccoc3)C2(C)CCC1
InChIKey: XYYAFLHHHZVPRN-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 232.28, ALogP 3.38, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): Oc1ccc(Cl)cc1Nc1nc2ccccc2n2cnnc12
InChIKey: AVYSLUQJAZHKMQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 311.73, ALogP 3.38, HBA 6, HBD 2, PSA 75.34, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1
InChIKey: FVINIAPIAURDPV-HNNXBMFYSA-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 512.54, ALogP 3.45, HBA 8, HBD 2, PSA 133.17, QED 0.33
Compound (SMILES): CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: JFGFUPJONIKORY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.44, ALogP 4.9, HBA 5, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): CCc1c(C(=O)NNC(=O)Nc2ccc3c(c2)OCO3)csc1C
InChIKey: FHBXNJICPJYFKE-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 347.4, ALogP 2.81, HBA 5, HBD 3, PSA 88.69, QED 0.75
Compound (SMILES): CCOc1ccc(Cc2onc3c2C(=O)CC(C)(C)C3)cc1OCC
InChIKey: IIWZTTGNOBIZHG-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 343.42, ALogP 4.22, HBA 5, HBD 0, PSA 61.56, QED 0.79
Compound (SMILES): O=c1c(NCc2cccs2)nccn1-c1ccc(F)cc1
InChIKey: VGSIORLZDKSJBF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.35, ALogP 3.05, HBA 5, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): CCOc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc(OCC)c1OCC
InChIKey: LAGHWINMPXHSTD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.53, ALogP 2.5, HBA 6, HBD 2, PSA 116.95, QED 0.56
Compound (SMILES): CN(C)C(/C=C/Nc1ccc(F)cc1F)=C(C#N)C#N
InChIKey: IAIMVYIWXWGOKK-AATRIKPKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 274.27, ALogP 2.75, HBA 4, HBD 1, PSA 62.85, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)c(C)c1
InChIKey: QUYLKOQLPZBESX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.38, ALogP 3.71, HBA 5, HBD 1, PSA 90.06, QED 0.56
Compound (SMILES): O=C(NCc1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: WNEZBPJGFXUSSR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.89, ALogP 2.7, HBA 3, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): Cl.c1ccc(SCCOCCN2CCOCC2)cc1
InChIKey: QZDMSEDVMWRRSZ-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 267.39, ALogP 2.13, HBA 4, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): CCOc1cc(NS(=O)(=O)c2ccccc2)c(OCC)cc1NC(=O)c1ccco1
InChIKey: YEAQEFVSOPRRBS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.48, ALogP 4.13, HBA 6, HBD 2, PSA 106.87, QED 0.53
Compound (SMILES): CC(=O)N(Cc1cc2cc(C)ccc2nc1O)c1cccc(C)c1C
InChIKey: GQFPTEKNIFCCLN-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 334.42, ALogP 4.42, HBA 3, HBD 1, PSA 53.43, QED 0.77
Compound (SMILES): N#CC1(Nc2cccc(Br)c2)C(=O)Nc2ccccc21
InChIKey: KWLLOZQKTMTYOZ-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.17, ALogP 3.23, HBA 3, HBD 2, PSA 64.92, QED 0.89
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)CCC(=O)NCc3ccccc3)ccc21
InChIKey: KIRNKTWGGFYLSU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.42, ALogP 1.61, HBA 6, HBD 1, PSA 98.38, QED 0.71
Compound (SMILES): COc1cccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: HAGPZXLMAOAYBL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 515.56, ALogP 4.95, HBA 7, HBD 0, PSA 87.44, QED 0.32
Compound (SMILES): Oc1ccc(C2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1
InChIKey: CTDSQJNBYQTAGJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.32, ALogP 3.18, HBA 5, HBD 2, PSA 62.97, QED 0.76
Compound (SMILES): Cn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)nnc12
InChIKey: SBBVPTQAFKWHGN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.98, ALogP 5.05, HBA 8, HBD 1, PSA 90.52, QED 0.34
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4cccs4)on3)n2)cc1
InChIKey: RDPHPUBCLSLYSK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.43, ALogP 4.21, HBA 6, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): N#Cc1ccc(C23CC4CC(CC(C4)C2)C3)nc1O
InChIKey: UYBXUZBWQBNSNV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.33, ALogP 3.13, HBA 3, HBD 1, PSA 56.91, QED 0.84
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: PHZWBSTZHMMLTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serotonin) Receptor Subtype 1A (5HT1A). (Class of assay: confirmatory) [Related pubchem assays: 567, 574 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.53, ALogP 3.89, HBA 8, HBD 1, PSA 103.13, QED 0.49
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(N3CCOCC3)cc2)nc2ccccc12
InChIKey: AIZKGCWIXTVRGO-VMPITWQZSA-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 360.41, ALogP 3.94, HBA 4, HBD 1, PSA 62.66, QED 0.76
Compound (SMILES): Clc1ccc2c(c1)C=Nc1c(ncnc1N1CCCCC1)O2
InChIKey: WEOVRRATIGZAQZ-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 314.78, ALogP 3.98, HBA 5, HBD 0, PSA 50.61, QED 0.68
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)c1
InChIKey: BNCLBEVTLPKOFN-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.46, ALogP 3.55, HBA 6, HBD 2, PSA 118.37, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cc[n+]([O-])c3ccccc23)c([N+](=O)[O-])c1
InChIKey: BZFBORQXDGONOM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.32, ALogP 3.44, HBA 6, HBD 0, PSA 113.22, QED 0.31
Compound (SMILES): O=C(C1CCCCC1)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: GYRZREVFWKAMIM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.5, ALogP 4.18, HBA 4, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): CCN=C(NCC)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: XTWKEHUBTLKLER-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 335.43, ALogP 2.05, HBA 5, HBD 1, PSA 71, QED 0.51
Compound (SMILES): CCOc1ccccc1Nc1ncccc1C(=O)N1CCCC1
InChIKey: JKIPRDZLHILGLX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 3.46, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCn2c(nc3ccccc32)C1
InChIKey: IFMBKNRWUUTLHL-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 327.41, ALogP 2.38, HBA 4, HBD 0, PSA 55.2, QED 0.74
Compound (SMILES): CC(C)CN(CC(C)C)c1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIKey: HBFAAGNTGRKHSH-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 415.49, ALogP 5.32, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): CCCn1nc(NC(=O)c2ccncc2)c2cc3ccccc3nc21
InChIKey: LDLPARUICKOWRD-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 331.38, ALogP 3.64, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CC(=O)NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: UXRGMYFQEBYUQU-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 505.48, ALogP 1.14, HBA 11, HBD 1, PSA 156.67, QED 0.33
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nnc(CC)n2c1cc1occc12
InChIKey: WZOXYQJJVCVRQZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.5, ALogP 4.64, HBA 6, HBD 1, PSA 72.43, QED 0.48
Compound (SMILES): CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4cccs4)C(=O)N23)cc1
InChIKey: FJKUZNXAGBRGAF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 545.69, ALogP 4.74, HBA 7, HBD 2, PSA 103.23, QED 0.41
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccccc2)ns1
InChIKey: HULLTNAETDYXRC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.32, ALogP 2.94, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3F)n2)cc1
InChIKey: CCGAUSVHRSOZDT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 445.44, ALogP 5.82, HBA 4, HBD 1, PSA 65.78, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)C2CC2C)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: DTAPDGXEXMKBDL-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.49, ALogP 2.31, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)CNC(CO)(CO)CO)CCCC1
InChIKey: ISDPNULXLTZFPD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.47, ALogP 0.49, HBA 6, HBD 5, PSA 97.88, QED 0.47
Compound (SMILES): COC(Cc1nnc(S)n1-c1ccc(Cl)cc1)OC
InChIKey: JNPDQYILRQCBBZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 299.78, ALogP 2.37, HBA 6, HBD 1, PSA 49.17, QED 0.68
Compound (SMILES): Cc1ccc2nc(NC(=O)COC(=O)c3ccccn3)sc2c1
InChIKey: LIMCOIACLRCRBY-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 327.37, ALogP 2.8, HBA 6, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): CC1CC(C)CN(C(S)=Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)C1
InChIKey: CBUIAPJURMBJNZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.55, ALogP 4.02, HBA 4, HBD 1, PSA 50.49, QED 0.46
Compound (SMILES): CCC(=O)Nn1cnc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIKey: RGWGQAIGACORTH-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 337.42, ALogP 3.15, HBA 4, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)C1CC2CCCC(C1)C2=O
InChIKey: QQICBDDTOCDQPL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.35, ALogP 2.43, HBA 5, HBD 2, PSA 101.34, QED 0.66
Compound (SMILES): CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccccc1
InChIKey: QOAGYTJZVXSXHX-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 408.48, ALogP 5.89, HBA 4, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): Cc1nn(-c2nc3ccccc3s2)c(N)c1Sc1ccc(F)cc1
InChIKey: WQULVOUQEHSSMH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 356.45, ALogP 4.66, HBA 6, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CCOC(=O)CNc1c(-c2ccccc2)nc2ccc(Cl)cn12
InChIKey: UEHLCTOJVIDHGL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.79, ALogP 3.63, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1
InChIKey: PGASIGLLKCZZBH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 499.61, ALogP 3.53, HBA 6, HBD 2, PSA 112.65, QED 0.41
Compound (SMILES): CCc1ccc(CNC(=O)C(CC)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIKey: VAIWVAQECGXIEB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.55, ALogP 4.03, HBA 6, HBD 1, PSA 81.81, QED 0.47
Compound (SMILES): CCn1c(=O)c(C(=O)Nc2cccnc2)c(O)c2ccccc21
InChIKey: HJRYWVDOHSMUML-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.33, ALogP 2.37, HBA 5, HBD 2, PSA 84.22, QED 0.78
Compound (SMILES): O=C(CN(C(=O)c1csnn1)c1ccc(Br)cc1)NC1CCCC1
InChIKey: VNZSYZQBIBACJU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 409.31, ALogP 3.01, HBA 5, HBD 1, PSA 75.19, QED 0.82
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc3nc(-c4cccc(OC)c4)oc3c2)C1
InChIKey: PNPPCZKMYDOURI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 408.45, ALogP 3.92, HBA 6, HBD 0, PSA 81.87, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2[nH]nc3ccccc23)cc1OC
InChIKey: CSOVEFXGRBJMBS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 369.38, ALogP 2.05, HBA 6, HBD 2, PSA 102.54, QED 0.62
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1F
InChIKey: VBNGILJPIROIEY-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 334.78, ALogP 3.57, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)Nc1ccc2ccccc2c1
InChIKey: HJBRHIIDJGRZBL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.42, ALogP 5.28, HBA 1, HBD 2, PSA 44.89, QED 0.51
Compound (SMILES): COC(=O)CSc1[nH]c2ccccc2c1[N+](=O)[O-]
InChIKey: SUGMGCIGXXXIMD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.28, ALogP 2.34, HBA 5, HBD 1, PSA 85.23, QED 0.4
Compound (SMILES): CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1
InChIKey: HLIYIGOVMSSKBC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 298.39, ALogP 3.56, HBA 2, HBD 2, PSA 61.96, QED 0.77
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)OC3CCCC(=O)C32)ccc1OCCN1CCOCC1
InChIKey: HOBDXMMBUUQKFW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.53, ALogP 2.34, HBA 8, HBD 1, PSA 107.04, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)COc3ccccc3[N+](=O)[O-])ccc12
InChIKey: ZQEFCAGKUXNLHE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.32, ALogP 3.03, HBA 6, HBD 1, PSA 111.68, QED 0.43
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2=C(C)N=C(S)NC2c2ccc(F)cc2)sc(C)c1C
InChIKey: VYWVWBYNRSAPKE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.56, ALogP 4.52, HBA 6, HBD 3, PSA 79.79, QED 0.47