lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CCc1ccc(C(=O)c2ccccc2F)s1
InChIKey: RLRKKMNSIAYGNS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.28, ALogP 3.18, HBA 3, HBD 0, PSA 40.86, QED 0.78
Compound (SMILES): O=C(O)c1ccc(COCC(F)(F)F)cc1
InChIKey: GSTMGMCOMQTWKP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.17, ALogP 2.46, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CCOc1ccc(OCC)c(-c2c(=O)n(OCc3ccccc3C(=O)OC)c3ccccc3[n+]2[O-])c1
InChIKey: AFPABTAELLLQNH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 490.51, ALogP 3.51, HBA 8, HBD 0, PSA 102.93, QED 0.2
Compound (SMILES): COCC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: VUHYETXCDOLTDY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 208.22, ALogP 0.37, HBA 3, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): CCOc1ccc(CCNC(=O)c2[nH]c(C)c(C(C)=O)c2CC)cc1OCC
InChIKey: IGRUHYJDTNLTKC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.49, ALogP 3.86, HBA 4, HBD 2, PSA 80.42, QED 0.61
Compound (SMILES): O=C1N=C(Nc2ccccc2Cl)S/C1=C\c1cc([N+](=O)[O-])ccc1O
InChIKey: RLGMJXCKTAMTNH-ZSOIEALJSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 375.79, ALogP 4.04, HBA 6, HBD 2, PSA 104.83, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1
InChIKey: XNEUYNCGAXFJCN-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 486.93, ALogP 0.39, HBA 10, HBD 1, PSA 150.77, QED 0.42
Compound (SMILES): CSc1cccc(NC(=S)N(CCC(C)C)C(C)c2ccncc2)c1
InChIKey: PILSKMQYYNWNGA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.59, ALogP 5.61, HBA 3, HBD 1, PSA 28.16, QED 0.5
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)CC(=O)c2cc3ccc(OC)cc3oc2=O)c1
InChIKey: UVYRBRDKJPYHFW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.42, ALogP 2.48, HBA 8, HBD 0, PSA 109.11, QED 0.43
Compound (SMILES): CCCNC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
InChIKey: LAKFFGBPPZCTGI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.41, ALogP 2.01, HBA 3, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): O=C(COc1ccccc1)N(CCc1ccccc1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: AZTBFELYVFQZJU-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 432.52, ALogP 5.6, HBA 4, HBD 0, PSA 42.43, QED 0.36
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CCC2)C12CCC1(CC2)OCCO1
InChIKey: JGKBMNSFXVMQAF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.36, ALogP 2.02, HBA 6, HBD 1, PSA 94.57, QED 0.73
Compound (SMILES): COc1ccc(CCN2CN(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1
InChIKey: GLWSOKHAZUAAGQ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.53, ALogP 3.85, HBA 6, HBD 0, PSA 75.63, QED 0.45
Compound (SMILES): C=CCNc1oc(-c2cccs2)nc1C#N
InChIKey: UTMBSRCEGLDNOY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 231.28, ALogP 2.87, HBA 5, HBD 1, PSA 61.85, QED 0.82
Compound (SMILES): CCCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC
InChIKey: FRYUIGOPNWDXRJ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 470.52, ALogP 2.99, HBA 8, HBD 1, PSA 101.68, QED 0.53
Compound (SMILES): CCOc1ccc(CN(C)CC(=O)Nc2cccc3ccccc23)cc1OC.O=C(O)C(=O)O
InChIKey: DXBXMRBPPCQMQV-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 378.47, ALogP 4.32, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): Cc1cccc(N=C(S)NCc2ccc3c(c2)cc(C)n3C)c1C
InChIKey: QGIWSAYPKLZBNZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.49, ALogP 4.81, HBA 2, HBD 2, PSA 29.32, QED 0.4
Compound (SMILES): C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccco3)c(OC)c2)SC1=S
InChIKey: QWOIGYPYIXVMEB-LFIBNONCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.47, ALogP 3.89, HBA 7, HBD 0, PSA 68.98, QED 0.24
Compound (SMILES): O=[N+]([O-])c1ncn(Cc2c(Cl)cccc2Cl)n1
InChIKey: XFTCCBVLBULIOJ-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 273.08, ALogP 2.54, HBA 5, HBD 0, PSA 73.85, QED 0.64
Compound (SMILES): CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccccc2)c1=O
InChIKey: RNPZJAPHDAWHQG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.47, ALogP 1.63, HBA 7, HBD 2, PSA 102.36, QED 0.79
Compound (SMILES): Cc1ccc(CSC2=NCCN2C(=O)c2ccco2)cc1
InChIKey: KXFYCYSJSPJFPG-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2846 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.38, ALogP 3.33, HBA 4, HBD 0, PSA 45.81, QED 0.87
Compound (SMILES): CCCC[N+]12CCC(CC1)C(C(=O)c1cccs1)C2.[Br-]
InChIKey: ZIASBROBARECDQ-UHFFFAOYSA-M
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.44, ALogP 3.59, HBA 2, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CCOCCCN=C(S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: HASGOZQKUIBNTP-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 374.51, ALogP 3.25, HBA 5, HBD 2, PSA 68.51, QED 0.35
Compound (SMILES): COC(=O)c1ccc(C2OCC(C)(C)CO2)cc1
InChIKey: DSOROOVTTRZHBB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 250.29, ALogP 2.54, HBA 4, HBD 0, PSA 44.76, QED 0.76
Compound (SMILES): N#Cc1c(-c2c(Cl)cccc2Cl)noc1/C=C/Nc1ccc(C(=O)O)cc1
InChIKey: TUUKNZOJDDSAMY-CMDGGOBGSA-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 400.22, ALogP 5.3, HBA 5, HBD 2, PSA 99.15, QED 0.6
Compound (SMILES): CCS(=O)(=O)N1CCCC(c2nc(-c3cccc(OC)c3)no2)C1
InChIKey: HKSAGEKKOQHWCI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.43, ALogP 2.27, HBA 6, HBD 0, PSA 85.53, QED 0.82
Compound (SMILES): CC1=C2C(CCS2(=O)=O)CC2(C1)C(=O)OC(C)(C)OC2=O
InChIKey: WZJZSFMMIYUIQQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.36, ALogP 1.31, HBA 6, HBD 0, PSA 86.74, QED 0.49
Compound (SMILES): Cc1nnc(SCC(=O)N2CCOCC2)c2ccccc12
InChIKey: QTAWMDXQYHSYSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.39, ALogP 1.89, HBA 5, HBD 0, PSA 55.32, QED 0.81
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3N=C(c3ccco3)C2)c(O)c1
InChIKey: WNHQYAIMECAAOI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 316.36, ALogP 4.94, HBA 4, HBD 1, PSA 58.09, QED 0.73
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)NC2CCCCC2)CC1
InChIKey: IBLCFGNIMUAIQB-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 348.87, ALogP 4.28, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=c1[nH]c(=O)c2ncc(-c3ccc(Cl)cc3)nc2[nH]1
InChIKey: DZBYLFVRWTZQAZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 274.67, ALogP 1.33, HBA 4, HBD 2, PSA 91.5, QED 0.7
Compound (SMILES): Cn1c(NCCCO)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIKey: NXRKXQLWXYVWIY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.47, ALogP 3, HBA 5, HBD 2, PSA 67.15, QED 0.83
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(Cl)c(NC(=O)C(C)Oc3ccccc3)c2)c1
InChIKey: CFWDITWYJRACNT-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 409.87, ALogP 4.7, HBA 4, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): Cn1ccc(-c2ccccc2)c(C#N)c1=O
InChIKey: XJMXHTQZLWXEDW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 210.24, ALogP 1.92, HBA 3, HBD 0, PSA 45.79, QED 0.72
Compound (SMILES): O=C1CCCN2N=C(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)SC2=N1
InChIKey: RMYMILSHISYDGK-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 418.42, ALogP 3.25, HBA 7, HBD 1, PSA 83.36, QED 0.81
Compound (SMILES): O=C(OCCCN1CCOCC1)c1ccc(O)c(O)c1
InChIKey: MINGGGSIZDLNBS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.31, ALogP 0.98, HBA 6, HBD 2, PSA 79.23, QED 0.48
Compound (SMILES): CCOc1nc(-c2ccccc2)ccc1-c1noc(COC)n1
InChIKey: RYJFKUBNZBDBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.34, ALogP 3.34, HBA 6, HBD 0, PSA 70.27, QED 0.7
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: UCBRIHORCMCFJD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 419.53, ALogP 2.14, HBA 5, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): O=C(Nc1ccnn1C1CCN(C2CCC2)CC1)c1ccccc1Cl
InChIKey: RSPIUWHFEYORGU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.87, ALogP 3.98, HBA 4, HBD 1, PSA 50.16, QED 0.9
Compound (SMILES): CCCc1cc(=O)oc2c(CN(CC)CC)c(O)c(Cl)cc12
InChIKey: GKHAULKKQBSAIH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.82, ALogP 3.95, HBA 4, HBD 1, PSA 53.68, QED 0.82
Compound (SMILES): O=C(NC(Cc1ccccc1)c1ccc2c(c1)OCCCO2)c1ccc(F)cc1
InChIKey: IJQKWMITUBYXLU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.44, ALogP 4.7, HBA 3, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccs2)c1
InChIKey: FVZIWOKPRSIMEC-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 435.62, ALogP 5.99, HBA 3, HBD 2, PSA 40.29, QED 0.35
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CCO)CCO)cc1-c1nc(O)c2c(n1)c(C(C)(C)C)nn2C
InChIKey: OXGNYIJRSSBHJT-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 493.59, ALogP 1.41, HBA 10, HBD 3, PSA 150.9, QED 0.4
Compound (SMILES): CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccccc3)CC2)s1
InChIKey: PQSOPPMWZBJIIE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.54, ALogP 2.72, HBA 6, HBD 1, PSA 78.43, QED 0.77
Compound (SMILES): O=C(Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1)c1cccs1
InChIKey: JFLJRRMDLIXGFQ-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 433.46, ALogP 4.14, HBA 6, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): CC12CCC(O)CC1=CCC1C2CCC2(C)C1CCC21CCC(=O)O1
InChIKey: XBSQQVJXPODPRW-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 344.5, ALogP 4.39, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Cc1ccc(CN(C)CC(=O)NC(C)c2ccccc2)cc1
InChIKey: YSVYKZIHFKPHOZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.41, ALogP 3.3, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12
InChIKey: FZCYZDLNSMLJEL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.47, ALogP 3.45, HBA 4, HBD 3, PSA 75.61, QED 0.28
Compound (SMILES): Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)C2CCC2)c1
InChIKey: HJPAZXOAIHJPLB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.44, ALogP 3.78, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): O=C(Nc1ccc(Br)cc1)C1CC(c2c(F)cccc2Cl)=NO1
InChIKey: QQWXMZVXWZBPSI-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 397.63, ALogP 4.37, HBA 3, HBD 1, PSA 50.69, QED 0.84
Compound (SMILES): O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccc(Cl)cc1
InChIKey: QVTCJYIHJLYJOC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.01, ALogP 3.01, HBA 5, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): COc1ccc(N(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: GSGYPVYFSIZVBC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 518.04, ALogP 3.23, HBA 6, HBD 1, PSA 98.84, QED 0.52
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)c1
InChIKey: VWHOTFFLGUREHX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.42, ALogP 2.83, HBA 7, HBD 1, PSA 88.02, QED 0.69
Compound (SMILES): COCCNC(=O)Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2ccccc21
InChIKey: SFNOPEWNJHEMMY-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 490.52, ALogP 1.5, HBA 8, HBD 2, PSA 124.57, QED 0.32
Compound (SMILES): COc1ccccc1Oc1nc(C)c(C(C)=O)cc1C#N
InChIKey: LSGZCNRFDORMEA-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 282.3, ALogP 3.27, HBA 5, HBD 0, PSA 72.21, QED 0.8
Compound (SMILES): Nc1nc(COc2ccccc2C=O)nc(Nc2ccccc2)n1
InChIKey: MDYSHFNSGFAZIF-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.34, ALogP 2.59, HBA 7, HBD 2, PSA 103.02, QED 0.67
Compound (SMILES): CC(O)CCc1nc2cc(C(=O)O)ccc2[nH]1.Cl
InChIKey: WSANFRRODFJALD-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 234.25, ALogP 1.57, HBA 3, HBD 3, PSA 86.21, QED 0.75
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2CCCC2)n1
InChIKey: FEQCFSRRASNDNI-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 238.25, ALogP 1.05, HBA 5, HBD 0, PSA 81.27, QED 0.58
Compound (SMILES): Cc1nccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: MHGKQRJCERMRFU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.8, ALogP 4.75, HBA 3, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3o2)CC1
InChIKey: XSBYVAQJKNIKNL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.53, ALogP 2.59, HBA 9, HBD 1, PSA 101.95, QED 0.48
Compound (SMILES): c1ccc(-n2ncc3c2ncn2nc(CSc4nc5ccccc5s4)nc32)cc1
InChIKey: HKEDVODTIQPIFI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.51, ALogP 4.37, HBA 9, HBD 0, PSA 73.79, QED 0.4
Compound (SMILES): CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccc(O)c(O)c1
InChIKey: XKYPKXHJVACFCA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.36, ALogP 0.8, HBA 8, HBD 2, PSA 133.22, QED 0.46
Compound (SMILES): O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: MHPRNEDHNPDLCS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.4, ALogP 2.73, HBA 8, HBD 0, PSA 125.05, QED 0.24
Compound (SMILES): CCN(CC)C(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: PLWFNWIGWNVIJJ-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 337.41, ALogP 0.61, HBA 7, HBD 0, PSA 98.05, QED 0.77
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)NC(C)C(C)C
InChIKey: BVYRZXVHOZPRNL-ZHACJKMWSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.91, ALogP 3.61, HBA 5, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCC2COc3ccccc3O2)CC1C
InChIKey: SIBRQXJGJMWOEK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.37, ALogP 2.86, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Cl)ccc21
InChIKey: RPCKVCBTIXXALD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 520.39, ALogP 4.56, HBA 6, HBD 2, PSA 120.49, QED 0.36
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)o1)Oc1ccccc1
InChIKey: PGIWUEIJAVXYGU-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 313.34, ALogP 2.83, HBA 7, HBD 0, PSA 78.11, QED 0.41
Compound (SMILES): c1ccc(COc2ccc(OCCOCCn3cncn3)cc2)cc1
InChIKey: RVALGLAFGAAIPF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.4, ALogP 2.95, HBA 6, HBD 0, PSA 58.4, QED 0.53
Compound (SMILES): COc1ccc(-n2cccc2/C=C/[N+](=O)[O-])cc1
InChIKey: JFLXOUGKKSBYLB-CSKARUKUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.25, ALogP 2.73, HBA 4, HBD 0, PSA 57.3, QED 0.61
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)o1)c1cc2ccccc2oc1=O
InChIKey: YEFHDEYNYRPOBV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.37, ALogP 3.21, HBA 8, HBD 0, PSA 99.09, QED 0.3
Compound (SMILES): CC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1Cl
InChIKey: IFLVCDMYWKUNSH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.76, ALogP 3.56, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Cc1ccc(SCc2cc(O)nc(N3CCOCC3)n2)cc1
InChIKey: JVZGHYYZYUAISW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.41, ALogP 2.62, HBA 6, HBD 1, PSA 58.48, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)COc2ncnc3sc(C)c(C)c23)no1
InChIKey: KBSUVDFIVRRPLU-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 318.36, ALogP 2.62, HBA 7, HBD 1, PSA 90.14, QED 0.79
Compound (SMILES): CCOc1cc(/C=C2/SC(=S)N(CC3CCCO3)C2=O)ccc1O
InChIKey: CBGQEKXIRAJAAT-OQLLNIDSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.48, ALogP 3.17, HBA 6, HBD 1, PSA 59, QED 0.64
Compound (SMILES): Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCN(c3ccncc3)CC2)c(C)s1
InChIKey: CCQZQMGCZLOFGM-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 447.58, ALogP 5.07, HBA 6, HBD 0, PSA 37.19, QED 0.43
Compound (SMILES): Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1
InChIKey: MSYQEZAKYFCTKK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.29, ALogP 3.35, HBA 4, HBD 2, PSA 63.25, QED 0.78
Compound (SMILES): O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: JBCBADGADRFOJO-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 480.11, ALogP 5.01, HBA 4, HBD 3, PSA 91.57, QED 0.46
Compound (SMILES): CCN1CCN(Cc2ccc(OC)c(OCc3ccccc3)c2)CC1
InChIKey: HUKYZZDSOIBRGE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.47, ALogP 3.41, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): COc1ccc(C(=O)N(c2ccc3c(c2)OCCO3)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1OC
InChIKey: WITSMMUJAZVYQU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 522.57, ALogP 4.92, HBA 6, HBD 1, PSA 86.33, QED 0.47
Compound (SMILES): O=S(=O)(CCN(CCS(=O)(=O)C(F)(F)F)CC1CCCO1)C(F)(F)F
InChIKey: YSXQPUSTLZPULH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 421.38, ALogP 1.34, HBA 6, HBD 0, PSA 80.75, QED 0.55
Compound (SMILES): Cn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: CIEDXXKJAJAOGW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 336.38, ALogP -0.12, HBA 8, HBD 0, PSA 97.36, QED 0.72
Compound (SMILES): O=C(CSc1nc(-c2ccncc2)nn1CC(=O)N1CCCCC1)NC1CCCC1
InChIKey: AOWPDGDENBARMQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.56, ALogP 2.5, HBA 7, HBD 1, PSA 93.01, QED 0.68
Compound (SMILES): Sc1nnc(CCc2nc3ccccc3[nH]2)n1-c1cccc(Cl)c1
InChIKey: LPULRVQOGLFZSL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.85, ALogP 3.87, HBA 5, HBD 2, PSA 59.39, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\N=C(SC)N(c3ccccc3OC)C2=O)cc1
InChIKey: FLLOKSLVUGLBJQ-QINSGFPZSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.43, ALogP 3.81, HBA 5, HBD 0, PSA 51.13, QED 0.78
Compound (SMILES): CC1CCCCN1C(=O)Cn1c(=O)oc2ccccc21
InChIKey: QOIUNKJVWYJXAD-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 = 10 nM (pChEMBL 8)
Descriptors: MW 274.32, ALogP 2, HBA 4, HBD 0, PSA 55.45, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C(C)(C)C)c1
InChIKey: NDQKQVMQVICBSO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 397.54, ALogP 2.54, HBA 5, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): Cc1nnsc1C(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIKey: OGRREJUVGQDRGV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.36, ALogP 2.22, HBA 6, HBD 0, PSA 62.22, QED 0.82
Compound (SMILES): Cc1ccccc1CN(c1ccc(C(=O)NCCC2=CCCCC2)cc1)S(C)(=O)=O
InChIKey: UMTYLSXVJDNQNP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.58, ALogP 4.58, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1
InChIKey: FLOMAXQSBBKFIF-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 471.54, ALogP 1.66, HBA 6, HBD 2, PSA 128.25, QED 0.59