lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)c1ccc2nccnc2c1
InChIKey: OLHHBEPUKINSSE-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 284.7, ALogP 3.5, HBA 4, HBD 0, PSA 52.08, QED 0.53
Compound (SMILES): C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccnc1
InChIKey: LTESLUMCLKWZAI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.47, ALogP 2.66, HBA 8, HBD 1, PSA 91.16, QED 0.45
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1ccc2c(c1)OCCO2
InChIKey: KTRQRVSUCRCSIM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase BAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92560
Assay: PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 436 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 38559 nM (pChEMBL 4.409999847412109)
Descriptors: MW 487.99, ALogP 4.04, HBA 8, HBD 1, PSA 82.45, QED 0.43
Compound (SMILES): CCN(Cc1cc2ccccc2nc1O)S(=O)(=O)c1ccccc1
InChIKey: CXJYYPNJIGUZTG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.42, ALogP 3.15, HBA 4, HBD 1, PSA 70.5, QED 0.77
Compound (SMILES): CCCC(O)(CCN1CCOCC1)c1ccc(Br)cc1.Cl
InChIKey: GYKRJZLLBDUNQA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.28, ALogP 3.16, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): CN(C)c1ccc(C(CNS(=O)(=O)c2ccccc2)N2CCc3ccccc32)cc1
InChIKey: CGLPGLDKUFRHJH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.57, ALogP 3.83, HBA 4, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): Cn1c(N)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)n(C)c1=O
InChIKey: ZOCJPOUOTVMXJH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.89, ALogP -0.17, HBA 8, HBD 1, PSA 110.64, QED 0.75
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)c1
InChIKey: RCOQYVFWRQMVSJ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 472.57, ALogP 5.34, HBA 4, HBD 1, PSA 75.71, QED 0.38
Compound (SMILES): C/C=C/c1ccc(OCCCCN2CCN(CC)CC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: YWJDSJXVFQZWFQ-ZFXMFRGYSA-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 332.49, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.65
Compound (SMILES): Cc1cc(C)cc(NC(=O)/C(C#N)=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)c1
InChIKey: IUXJEXGEWOOMJH-DEDYPNTBSA-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 452.51, ALogP 4.71, HBA 5, HBD 2, PSA 100.06, QED 0.31
Compound (SMILES): COC(=O)c1oc2ccccc2c1-n1cccc1
InChIKey: ASMBCBYDOVFEBD-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 241.25, ALogP 3.01, HBA 4, HBD 0, PSA 44.37, QED 0.65
Compound (SMILES): Sc1nnc(-c2ccccc2Cl)n1CC1CCCO1
InChIKey: RTJAEEBWUIJOEY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.8, ALogP 3.07, HBA 5, HBD 1, PSA 39.94, QED 0.88
Compound (SMILES): N=C(CC1CC1(Cl)Cl)NOC(=O)c1ccccc1
InChIKey: ICAXSMQUIXVHPP-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 287.15, ALogP 2.91, HBA 3, HBD 2, PSA 62.18, QED 0.39
Compound (SMILES): CC1(C)OC(=O)C(N=Nc2ccc(O)cc2)=C(O)O1
InChIKey: DWEOXCBHHOUPLU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.24, ALogP 2.51, HBA 7, HBD 2, PSA 100.71, QED 0.63
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCOc1ccccc1
InChIKey: SRPMDDKYQLBCNY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.34, ALogP 1.91, HBA 4, HBD 0, PSA 63.68, QED 0.87
Compound (SMILES): Cc1ccc(OCC(=O)Nn2cnnc2)c(Br)c1
InChIKey: FLCZFVVGWSGOOB-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 311.14, ALogP 1.5, HBA 5, HBD 1, PSA 69.04, QED 0.93
Compound (SMILES): C=CCNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1
InChIKey: DHIJCRISWSWYQG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.37, ALogP 3.37, HBA 6, HBD 1, PSA 85.34, QED 0.7
Compound (SMILES): O=C(c1nc2ccccc2s1)N1CCN(c2ccccn2)CC1
InChIKey: GEOUZRZOLPSTCW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.41, ALogP 2.65, HBA 5, HBD 0, PSA 49.33, QED 0.73
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)CCC(=O)O)CC2)c1
InChIKey: NLUMCXYYGFGMLK-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 471.58, ALogP 2.57, HBA 5, HBD 1, PSA 98.23, QED 0.7
Compound (SMILES): COc1c(C)cc(C(=O)C2CCCN(Cc3cccc(C)n3)C2)cc1C
InChIKey: KWOMTBXAYOKOME-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 352.48, ALogP 4.11, HBA 4, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): CCOc1cccc(C(=O)NC(=S)Nc2cccc(C)c2)c1
InChIKey: HCAUFUQQPBGKTA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.41, ALogP 3.52, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CCOc1cc(CNc2ccccc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: IQONWZHODANIIE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.36, ALogP 4.75, HBA 4, HBD 2, PSA 59.59, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)-c1onc(C(=O)N(C)c3cccc(C(F)(F)F)c3)c1CO2
InChIKey: DSOJDRGNOIWLDV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.35, ALogP 4.84, HBA 4, HBD 0, PSA 55.57, QED 0.63
Compound (SMILES): CCN(CC(=O)NCc1cccs1)C(=O)CCC(=O)c1ccc(F)cc1
InChIKey: HQOSJANXPRPRED-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.45, ALogP 3.02, HBA 4, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): Cc1ccc(N(C)C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: RXTAFHFBYRSNOA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.54, ALogP 3.71, HBA 3, HBD 0, PSA 60.93, QED 0.65
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccco1
InChIKey: BCDYFWFMQLBQFC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.41, ALogP 3.28, HBA 4, HBD 1, PSA 79.62, QED 0.77
Compound (SMILES): COc1ccccc1-c1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12
InChIKey: ZIVFDWNBOVELLF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.45, ALogP 3.96, HBA 6, HBD 0, PSA 61.42, QED 0.45
Compound (SMILES): O=C(NC(=S)Nc1ccccc1F)C1CCCCC1
InChIKey: HGDSLNZEAMZIPF-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 280.37, ALogP 3.22, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCCC(O)(CCC)C(=O)NNc1ccc(C)cc1
InChIKey: AZMVALHWGLKTBX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 264.37, ALogP 2.77, HBA 3, HBD 3, PSA 61.36, QED 0.66
Compound (SMILES): CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3cccc([N+](=O)[O-])c3)=C1NC2=O
InChIKey: ODDMZPMOXQBUAF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 431.47, ALogP 4.53, HBA 6, HBD 1, PSA 92.55, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cccc(NC(S)=Nc2nc(-c3ccccc3Cl)cs2)c1
InChIKey: FEUTVQUHZSJUPC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.88, ALogP 5.4, HBA 5, HBD 2, PSA 80.42, QED 0.21
Compound (SMILES): Cc1[nH]c(C)c(S(=O)(=O)N(Cc2ccccc2)C(C)(C)C)c1C(=O)N1CCCC1
InChIKey: WWBLJKWNFQFAGA-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 417.58, ALogP 3.86, HBA 3, HBD 1, PSA 73.48, QED 0.8
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNc1ccccc1
InChIKey: JFLLJQLFNVEAIH-LGMDPLHJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.35, ALogP 3.7, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): Cc1nn(Cc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)c(C)c1Br
InChIKey: OTOOVFDIROSTTJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 442.4, ALogP 5.01, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): O=C(COC(=O)c1cc2ccccc2oc1=O)c1cccc([N+](=O)[O-])c1
InChIKey: DHNJJMVWVXFVMJ-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 353.29, ALogP 2.74, HBA 7, HBD 0, PSA 116.72, QED 0.23
Compound (SMILES): Cc1ccccc1Nc1c(-c2c(F)cccc2Cl)nc2ccc(Br)cn12
InChIKey: HSTJQHYFELKKCE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 430.71, ALogP 6.61, HBA 3, HBD 1, PSA 29.33, QED 0.4
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2Cl)nc1)c1ccco1
InChIKey: JAPGAGVPUXRFKS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.75, ALogP 3.83, HBA 4, HBD 2, PSA 84.23, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2CC)SC(C)C3)cc1
InChIKey: YGXUEOHWDHXMQX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.56, ALogP 3.21, HBA 8, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): CCC(=Cc1ccc(CC)cn1)CC
InChIKey: QQMGOEMMSFJVBT-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 189.3, ALogP 3.85, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): COc1ccc(CC(=O)OC(C)C(=O)c2ccc(C)cc2)cc1
InChIKey: RYMUCCQYHUQKCI-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 312.37, ALogP 3.36, HBA 4, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCCc3ccccc3)c(=O)c21
InChIKey: FBBGMYGUMYQJJW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.54, ALogP 4.07, HBA 5, HBD 1, PSA 68.92, QED 0.41
Compound (SMILES): COCCCNC(=O)c1ccc2c(c1)NC(=O)C(C(C)C)N2
InChIKey: CJVSIUZULSSMKT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.38, ALogP 1.84, HBA 4, HBD 3, PSA 79.46, QED 0.7
Compound (SMILES): COc1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)cc1OC
InChIKey: QBHWUVRDVBBMMV-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 468.53, ALogP 5.9, HBA 6, HBD 1, PSA 61.2, QED 0.31
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1
InChIKey: RANZKYPKZMNPOH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 372.38, ALogP 3.71, HBA 6, HBD 1, PSA 78.27, QED 0.59
Compound (SMILES): COc1cc(C(=O)Nc2ccc(C(N)=O)cc2)c([N+](=O)[O-])cc1OC
InChIKey: BULPARYMZQDASZ-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 345.31, ALogP 1.96, HBA 6, HBD 2, PSA 133.79, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc34)CC2)cc1C
InChIKey: CJFBUEUGCVDDPZ-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 468.58, ALogP 2.74, HBA 6, HBD 0, PSA 92.58, QED 0.59
Compound (SMILES): CC(=O)N1C(=O)c2cccc3cccc(c23)C(=O)N1C(C)=O
InChIKey: HWPVMWYMIBWSRS-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 296.28, ALogP 1.75, HBA 4, HBD 0, PSA 74.76, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)C(C)Sc1nc2ccccc2c(=O)n1CC1CCCO1
InChIKey: SRYFJOMVAXRWPZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 439.54, ALogP 3.7, HBA 7, HBD 1, PSA 82.45, QED 0.45
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1
InChIKey: VREOWRLRPXWEOU-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 3295.53 nM (pChEMBL 5.480000019073486)
Descriptors: MW 390.51, ALogP 3.51, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)c2ccccc2CCc2ccccc2)cc1
InChIKey: QKOJHHSKPWOQRB-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 402.49, ALogP 4.19, HBA 3, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): O=C(NCc1ccccc1)c1onc(CSc2ccccc2)c1C(=O)NCC1CC1
InChIKey: BEMFOVSLUQIMMU-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 421.52, ALogP 4.04, HBA 5, HBD 2, PSA 84.23, QED 0.51
Compound (SMILES): COc1ccc(OC2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)cc1
InChIKey: BKHZGEVVDSVJQL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 413.5, ALogP 3.81, HBA 7, HBD 0, PSA 77.69, QED 0.59
Compound (SMILES): Sc1nnc(CCc2ccc(Cl)cc2)o1
InChIKey: OZKUZMODTURYAH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 240.72, ALogP 2.8, HBA 4, HBD 1, PSA 38.92, QED 0.84
Compound (SMILES): CSc1nsc(SC)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1C(C)C
InChIKey: QRKCGCNHZULPSK-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 471.7, ALogP 4.02, HBA 7, HBD 0, PSA 70.58, QED 0.59
Compound (SMILES): COc1ccc(F)c(-c2nc(CN3CCC(c4ccccc4)CC3)c(C)o2)c1
InChIKey: PKERYBJUABFQEJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.46, ALogP 5.18, HBA 4, HBD 0, PSA 38.5, QED 0.61
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1
InChIKey: PYSKJATUHYOBIU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 411.51, ALogP 3.83, HBA 8, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Nc2nc(C)cs2)c1C#N
InChIKey: XDCSJWYJAADCMS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.45, ALogP 2.9, HBA 7, HBD 1, PSA 87.9, QED 0.81
Compound (SMILES): CCCc1cc(C(=O)OC)c2ccccc2n1
InChIKey: OLZCZNQLWTWUMM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 229.28, ALogP 2.97, HBA 3, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): COc1ccc(OC)c(NC(=S)N2CCc3ccccc3C2)c1
InChIKey: KDTQOMAOBSLHNK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.44, ALogP 3.46, HBA 3, HBD 1, PSA 33.73, QED 0.87
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)N3CC(C)CC(C)C3)ccc2c1=O
InChIKey: ZAKOVLVHPXLPMS-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 375.49, ALogP 2.82, HBA 5, HBD 1, PSA 67.33, QED 0.83
Compound (SMILES): O=C(NCc1ccco1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1
InChIKey: BOQDWBVBFFKMDF-LFIBNONCSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9410 nM (pChEMBL 5.026000022888184)
Descriptors: MW 381.34, ALogP 2.87, HBA 6, HBD 2, PSA 127.62, QED 0.37
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cc(C)on1
InChIKey: OUFKLBMVWQMDQO-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 281.7, ALogP 3.29, HBA 4, HBD 2, PSA 76.39, QED 0.9
Compound (SMILES): C=C1C([C@@]2(C)C(OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)C2CC(=O)OC)C(OC=O)C(OC(=O)C(OC(C)=O)C(C)CC)[C@]2(C)C(c3ccoc3)CC(=O)C12O
InChIKey: NIDUTZAIIODVCH-KMYLBDCISA-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 804.84, ALogP 3.08, HBA 17, HBD 1, PSA 234.54, QED 0.12
Compound (SMILES): COC(=O)CSCc1nc2ccccc2nc1O
InChIKey: SDTKFAMBEJVFCU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.31, ALogP 1.74, HBA 6, HBD 1, PSA 72.31, QED 0.85
Compound (SMILES): Cn1c(SCC(=O)C(C)(C)C)nnc1-c1ccccn1
InChIKey: OMWHOFDNRLKPLW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.39, ALogP 2.58, HBA 6, HBD 0, PSA 60.67, QED 0.81
Compound (SMILES): CN1CCC(N(C)c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: SUWUZUZIVDBESQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.45, ALogP 3.83, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): O=C(c1ccc(N2CCOCC2)nc1)N1CCOCC1
InChIKey: XTRZGPQBACSHHV-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3564.8 nM (pChEMBL 5.449999809265137)
Descriptors: MW 277.32, ALogP 0.39, HBA 5, HBD 0, PSA 54.9, QED 0.78
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): COc1ccc(C(O)Cc2nc3ccccc3n2C)cc1OC
InChIKey: SXSAUFAZKRXJSY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 312.37, ALogP 2.87, HBA 5, HBD 1, PSA 56.51, QED 0.79
Compound (SMILES): CCCN1CCC(NC(=O)Nc2cc(Cl)ccc2OC)CC1
InChIKey: FBAINJLRWWLDHM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.84, ALogP 3.34, HBA 3, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1ccc(SCC(=O)Nc2cccc(C(F)(F)F)c2)nn1
InChIKey: HMNVHZXVYLDDKB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 486.54, ALogP 6.33, HBA 6, HBD 1, PSA 67.77, QED 0.32
Compound (SMILES): COc1ccccc1NC(=O)Cn1ccn(-c2cccc3ccccc23)c(=O)c1=O
InChIKey: WESVREGLWCFCOZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 401.42, ALogP 2.8, HBA 6, HBD 1, PSA 82.33, QED 0.52
Compound (SMILES): COc1ccc(C(CNC(=O)c2oc3ccc(Cl)cc3c2C)N2CCCCC2)cc1
InChIKey: SZFHTMOEHHIFTR-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 426.94, ALogP 5.36, HBA 4, HBD 1, PSA 54.71, QED 0.58
Compound (SMILES): N#CCCN(CCN1CCCC1)S(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GBDMNGZOMMGTFP-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 428.51, ALogP 3.26, HBA 6, HBD 0, PSA 107.55, QED 0.45
Compound (SMILES): CC(C)CCNC(=O)c1cccc(Cl)c1
InChIKey: WGKDDSBRZJQOJL-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 225.72, ALogP 3.12, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): C#CCOC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1
InChIKey: ZIZVJVHQPRGCFX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.35, ALogP 2.81, HBA 3, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)Nc2ncc([N+](=O)[O-])s2)cc1OC
InChIKey: VFZWFPLGVTZWTQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.33, ALogP 2.25, HBA 7, HBD 1, PSA 103.59, QED 0.65
Compound (SMILES): Cc1ccc(C)c(Cn2nnc3c(O)nc(C4CCCN(C(=O)c5cccs5)C4)nc32)c1
InChIKey: PKWQENLWEYKORR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.55, ALogP 3.67, HBA 8, HBD 1, PSA 97.03, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)n1
InChIKey: QCCVUDZYMJEHSY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.39, ALogP 1.65, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): CCCCn1c(SCC(=O)c2ccc(O)cc2O)nc2cc(S(N)(=O)=O)ccc21
InChIKey: NNKLAKGMCZHDNB-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 435.53, ALogP 2.87, HBA 8, HBD 3, PSA 135.51, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)NNc1ccccc1)C(C)C.O=CO
InChIKey: KEZSKHRTNTUORM-GEUPQXMHSA-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 377.49, ALogP 0.76, HBA 5, HBD 5, PSA 125.35, QED 0.41
Compound (SMILES): CC1(C)Cc2c(ccc3ccccc23)C(=O)N1
InChIKey: YARODWJTFQXXIT-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 225.29, ALogP 2.9, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)o2)cc1OC
InChIKey: KLIQNAYCWVTEFI-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 283.28, ALogP 2.87, HBA 5, HBD 0, PSA 61.56, QED 0.74
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)cc1CSCC(=O)O
InChIKey: MLKOILGLTXRFBD-UKTHLTGXSA-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 = 5507 nM (pChEMBL 5.260000228881836)
Descriptors: MW 418.51, ALogP 5.58, HBA 4, HBD 1, PSA 63.6, QED 0.36
Compound (SMILES): COc1ccc(N(CC(=O)N2CCN(c3cccc(C)c3)C(C)C2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: ZHAXRPPAQJYIPO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 511.65, ALogP 3.28, HBA 6, HBD 1, PSA 98.84, QED 0.52
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(C)c(Cl)c3)CC2)cc1
InChIKey: NAHZVHJMGYQDHI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.84, ALogP 3.62, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CC(C)c1cc(O)c(-c2ccccc2)c(=O)n1-c1ccc(Cl)cc1
InChIKey: MGROXOQFKIDJDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.82, ALogP 4.99, HBA 3, HBD 1, PSA 42.23, QED 0.73
Compound (SMILES): CCOC(=O)Cc1csc(NC(NC(=O)OCC)(C(F)(F)F)C(F)(F)F)n1
InChIKey: TXCJHFZTOXGIAA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 423.34, ALogP 3.23, HBA 7, HBD 2, PSA 89.55, QED 0.4
Compound (SMILES): NC(=O)CSc1nc2ccccc2nc1SCC(N)=O
InChIKey: IJIUCYWOTJRKIC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.39, ALogP 0.78, HBA 6, HBD 2, PSA 111.96, QED 0.76
Compound (SMILES): Cc1nc(-c2ccc([N+](=O)[O-])cc2)nc2nccc(O)c12
InChIKey: IETUQWVWKWWLST-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 282.26, ALogP 2.61, HBA 6, HBD 1, PSA 102.04, QED 0.57
Compound (SMILES): CCN(c1ccccc1)c1nc(N)nc(C#N)n1
InChIKey: HTGZOVWXAFIVQQ-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.27, ALogP 1.48, HBA 6, HBD 1, PSA 91.72, QED 0.87