lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(N2CCN(CC3CC=CCC3)CC2)c1
InChIKey: SXJVGQSBOLALOD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 284.45, ALogP 3.78, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2ncnc(N3CCCCC3C)c12
InChIKey: JEYVGUXFRCDZFY-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 424.53, ALogP 4.4, HBA 7, HBD 1, PSA 76.58, QED 0.67
Compound (SMILES): CCCc1cc(O)nc(SCCOC(=O)c2ccccc2)n1
InChIKey: XIDSTGJNGSXUGN-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 318.4, ALogP 3.08, HBA 6, HBD 1, PSA 72.31, QED 0.37
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1
InChIKey: SXYXAFBVXMRQKK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 507.61, ALogP 4.64, HBA 6, HBD 1, PSA 97.71, QED 0.33
Compound (SMILES): CC1(C)CN(c2ccc(N3CC(C)(C)C3=O)cc2)C1=O
InChIKey: JCRNCKURICAPMX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.35, ALogP 2.43, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cc1c(Cl)cccc1N1C(=O)CC(NNC(=O)c2cccs2)C1=O
InChIKey: SCEQOGHDVMFYRW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.83, ALogP 2.28, HBA 5, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): Cc1ccccc1/C(O)=C(\C#N)N=Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: LMKJAGDQBXXKIY-ZWFQPPCLSA-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 373.42, ALogP 4.33, HBA 7, HBD 1, PSA 95.67, QED 0.42
Compound (SMILES): O=C(c1ccco1)N1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23
InChIKey: HVQXAMAIYKOLMM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.42, ALogP 3.02, HBA 5, HBD 0, PSA 87.9, QED 0.64
Compound (SMILES): COc1ccc(CN2CCN(C(=O)C3CCC(CNS(=O)(=O)c4ccccc4)CC3)CC2)c(OC)c1OC
InChIKey: OFDIYFROUNQZTR-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.7, ALogP 3.14, HBA 7, HBD 1, PSA 97.41, QED 0.49
Compound (SMILES): Cc1cccc(Oc2ccc3c(c2)cc(C(=O)O)n3C)c1
InChIKey: WCAKBCHMIDGUPV-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 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 281.31, ALogP 3.98, HBA 3, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): O=C(CSc1nnc(CNc2ccccc2)o1)c1ccc2c(c1)OCCO2
InChIKey: LMTQPMZRCYOJOL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.43, ALogP 3.43, HBA 8, HBD 1, PSA 86.48, QED 0.49
Compound (SMILES): CCCOc1ccc(-c2csc3ncnc(O)c23)cc1
InChIKey: RZJKYLMMULESOQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.36, ALogP 3.85, HBA 5, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): Cc1ccc(Cn2c(C)cc3c(c2=O)C(c2cccs2)C(C#N)=C(N)O3)cc1
InChIKey: IEXKIUMZKGMURX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.48, ALogP 3.79, HBA 6, HBD 1, PSA 81.04, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(CSCc2ccccc2Cl)s1
InChIKey: UMWJJOSSVPJVCA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.92, ALogP 5.27, HBA 5, HBD 2, PSA 66.91, QED 0.6
Compound (SMILES): Nc1[nH]nc2c1NN(c1ccc(Cl)cc1Cl)N2
InChIKey: LAPOBIMQKNWHKA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.11, ALogP 2.47, HBA 5, HBD 4, PSA 82, QED 0.64
Compound (SMILES): CCCCNCC#CCOc1cc(C)ccc1C(C)C.O=C(O)C(=O)O
InChIKey: OLRUNLHXOZXNSG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.42, ALogP 3.89, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): N#C/C(=C/c1ccco1)c1nc2ccccc2s1
InChIKey: DBIXCVADFDLNNY-NTMALXAHSA-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 = 12484 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.3, ALogP 3.95, HBA 4, HBD 0, PSA 49.82, QED 0.65
Compound (SMILES): CCc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1
InChIKey: URSPNXKDALRRBJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 48489 nM (pChEMBL 4.309999942779541)
Descriptors: MW 289.33, ALogP 2.07, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): CCC(C)[C@H](NC(=O)NCC1CCCO1)C(=O)OC
InChIKey: KWETUWOIEQLFLM-ILDUYXDCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.34, ALogP 1.05, HBA 4, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): S=C(NCc1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)OCO2
InChIKey: WTZLULPVRGESSI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.25, ALogP 4.21, HBA 3, HBD 2, PSA 42.52, QED 0.81
Compound (SMILES): COc1ccccc1N=C(S)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: NXHDVPYMPGLCPP-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 410.57, ALogP 4.56, HBA 5, HBD 1, PSA 40.96, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cc1ccsc1
InChIKey: INQAWBFDRFNGQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.53, ALogP 1.8, HBA 7, HBD 1, PSA 102.01, QED 0.66
Compound (SMILES): CCN(Cc1ccncc1)S(=O)(=O)c1ccc(C(C)=O)cc1
InChIKey: MVSKZOYDBAQINT-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 318.4, ALogP 2.5, HBA 4, HBD 0, PSA 67.34, QED 0.77
Compound (SMILES): COc1ccc(CC(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BJVDQXKJMKHPMP-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 385.44, ALogP 3.28, HBA 6, HBD 0, PSA 85.04, QED 0.56
Compound (SMILES): COc1ccccc1-n1c(S)nnc1CNC(=O)c1cccs1
InChIKey: PPYPPFFQKYOJFF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.44, ALogP 2.56, HBA 7, HBD 2, PSA 69.04, QED 0.7
Compound (SMILES): CC(C)OCCCNCc1cccs1
InChIKey: AMEMZNXNULVHMD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 213.35, ALogP 2.65, HBA 3, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): Cc1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1Br
InChIKey: APLPOMQTJIDFBG-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 324.13, ALogP 2.86, HBA 5, HBD 0, PSA 78.03, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)C1CCCN21
InChIKey: JVGLGVWYHYLPKB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.41, ALogP 1.21, HBA 5, HBD 1, PSA 90.03, QED 0.75
Compound (SMILES): COc1nnc(-c2ccc(C)c(S(=O)(=O)NC(C)(C)CO)c2)c2ccccc12
InChIKey: NTEKUMFCDIYRRW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 401.49, ALogP 2.66, HBA 6, HBD 2, PSA 101.41, QED 0.66
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)ccn2nc(CCC(=O)O)nc12
InChIKey: QLUXBAOVNJWUPD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.74, ALogP 2.94, HBA 5, HBD 1, PSA 91.28, QED 0.8
Compound (SMILES): CCCCn1c(N)c(-c2nc3ccccc3s2)c2c([N+](=O)[O-])nn(CC)c(=O)c21
InChIKey: ZHSPJPKZEUSQCW-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 412.48, ALogP 3.79, HBA 9, HBD 1, PSA 121.87, QED 0.38
Compound (SMILES): CS(=O)(=O)c1cnc2c(S(=O)(=O)c3ccccc3)cnn2c1N
InChIKey: RSGMUZPHVSCTBW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 352.4, ALogP 0.55, HBA 8, HBD 1, PSA 124.49, QED 0.73
Compound (SMILES): CSc1nc2nccc(/C=C\c3ccccc3)n2n1
InChIKey: JVJCLXHJJRDDEV-FPLPWBNLSA-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 268.35, ALogP 3.02, HBA 5, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): CC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2C)c1C
InChIKey: RPRDYCCNASSGEO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 260.25, ALogP 1.99, HBA 6, HBD 0, PSA 90.92, QED 0.48
Compound (SMILES): O=[N+]([O-])c1c(O)nc(/C=C\c2ccc(O)cc2)nc1O
InChIKey: NWHGFUWNZRJJDN-UTCJRWHESA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  50620 nM (pChEMBL 4.296000003814697)
Descriptors: MW 275.22, ALogP 1.67, HBA 7, HBD 3, PSA 129.61, QED 0.57
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)NCC1CCCO1
InChIKey: UFOBEYQQBOURHO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.4, ALogP 1.1, HBA 7, HBD 1, PSA 95.47, QED 0.69
Compound (SMILES): O=C1C=C(NC2=CC3OC(c4ccccc4)OCC3OC2=O)CCC1
InChIKey: WIDOMGFQDHPMIW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.36, ALogP 2.14, HBA 6, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc21
InChIKey: FYIFZTBLJMZNKK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 357.44, ALogP 2.02, HBA 5, HBD 0, PSA 64.31, QED 0.7
Compound (SMILES): O=C1CCCc2c1nn(-c1ccccc1)[n+]2[O-]
InChIKey: YSJIJNJRJOXILV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 229.24, ALogP 1.02, HBA 4, HBD 0, PSA 61.83, QED 0.54
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCC3CCCO3)cc2)cc1
InChIKey: CDCQKASYZALFRI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 448.54, ALogP 2.58, HBA 6, HBD 1, PSA 94.17, QED 0.6
Compound (SMILES): c1cnc(N2CCN(c3nc4ccccc4n4cnnc34)CC2)nc1
InChIKey: VDCLFDVAFKARIK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.37, ALogP 1.39, HBA 8, HBD 0, PSA 75.34, QED 0.55
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(Cl)c1
InChIKey: NRHTZNKUVVSOLR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.32, ALogP 5.58, HBA 6, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): CC(=O)N1CCN(C2=Nc3cccc4cccc2c34)CC1
InChIKey: OIPWYTXPDHHORU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.34, ALogP 2.4, HBA 3, HBD 0, PSA 35.91, QED 0.74
Compound (SMILES): CC(=O)c1cn(CCCOc2ccccc2)c2ccccc12
InChIKey: YRDKLCGHJBJQAZ-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 293.37, ALogP 4.31, HBA 3, HBD 0, PSA 31.23, QED 0.5
Compound (SMILES): O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIKey: JOKCCLWCDKUGHY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.46, ALogP 2.94, HBA 6, HBD 0, PSA 82.82, QED 0.58
Compound (SMILES): O=C(Nc1nnc(COc2ccccc2F)s1)Nc1ccccc1F
InChIKey: XXAOQLNOSAAQPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.36, ALogP 4.04, HBA 5, HBD 2, PSA 76.14, QED 0.72
Compound (SMILES): CCCCC#C/C=C1/Cn2c(nc3ccccc32)S1
InChIKey: YGVDGUFVTSBVLS-LCYFTJDESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.38, ALogP 4.22, HBA 3, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): O=C1CCCN1CCCNC(=S)Nc1ccc(Cl)cc1Cl
InChIKey: KTYKMYISFMAENZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 346.28, ALogP 3.29, HBA 2, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIKey: QGAURVOEYCGHIR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.76, ALogP 5.84, HBA 6, HBD 1, PSA 80.91, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(NC(=O)c2oc3ccccc3c2C)Nc2ccccc2N=C1CC
InChIKey: ZQSSGSJKVVJJMP-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 417.47, ALogP 4.85, HBA 6, HBD 2, PSA 92.93, QED 0.58
Compound (SMILES): O=C1OC(c2ccc(F)cc2)=N/C1=C\c1ccc(Br)o1
InChIKey: GNCJKJCWVWPRNH-XFFZJAGNSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.12, ALogP 3.53, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): Cc1ccc(Nc2nc(-c3c(C)n(C)n(-c4ccccc4)c3=O)c(C)s2)cc1
InChIKey: ZADLTOCCQXNADQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.51, ALogP 4.97, HBA 6, HBD 1, PSA 51.85, QED 0.54
Compound (SMILES): CC(C)CN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)c2ccccc2)CC1
InChIKey: IEABHKNILNTSFJ-JOCHJYFZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 461.47, ALogP 5.47, HBA 3, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(CNc3cccc(C)c3)n2-c2ccccc2)s1
InChIKey: QAVVDAIRFDVBCT-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 465.61, ALogP 4.33, HBA 9, HBD 2, PSA 97.62, QED 0.36
Compound (SMILES): O=C1NC(=S)/C(=C/c2c[nH]c3ccccc23)S1
InChIKey: GFTLOWMWDPYUTF-YHYXMXQVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.34, ALogP 3.29, HBA 3, HBD 2, PSA 44.89, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)C[n+]2cccc3cc(C)ccc32)cc1.[Br-]
InChIKey: WDIODLYCLOLDDC-UHFFFAOYSA-M
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 276.36, ALogP 3.63, HBA 1, HBD 0, PSA 20.95, QED 0.53
Compound (SMILES): C=CCC1CCCCC12NC(=O)NC2=O
InChIKey: KWWFSXZQXDGLHW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 208.26, ALogP 1.33, HBA 2, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): O=C1C2C3C=CC(C2C(=O)N1C1CCCCC1)C1C2C(=O)N(C4CCCCC4)C(=O)C2C31
InChIKey: KSOCXRSCFJVURG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.55, ALogP 2.92, HBA 4, HBD 0, PSA 74.76, QED 0.49
Compound (SMILES): O=C(NC1CCCC1)c1cnc2ccc(F)cc2c1O
InChIKey: CXSSXICKZGFHJU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.3, ALogP 2.75, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): O=C(c1cnn(C(=O)COc2ccc(Cl)cc2)c1)c1ccccc1O
InChIKey: UAABJNOMUGIGNW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.77, ALogP 3.19, HBA 6, HBD 1, PSA 81.42, QED 0.71
Compound (SMILES): FC(F)(F)c1cccc(Cn2nnnc2-c2cc(Cl)cc(Cl)c2)c1
InChIKey: IVTQRTWROMPHFY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.17, ALogP 4.71, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): CC(=O)c1cccc(OCc2cc(C(=O)N(C)CCC3CCOCC3)no2)c1
InChIKey: WOWJDPLQUQJPJY-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 386.45, ALogP 3.34, HBA 6, HBD 0, PSA 81.87, QED 0.65
Compound (SMILES): Cc1ccccc1CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIKey: DRIDSLFPUCYRSO-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 351.43, ALogP 4.78, HBA 6, HBD 0, PSA 56.99, QED 0.47
Compound (SMILES): COc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)cc1C
InChIKey: SIZRLIJUWFFBAU-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 418.52, ALogP 2.55, HBA 6, HBD 0, PSA 68.31, QED 0.74
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: PGYFGDLCAWEVDA-SFQUDFHCSA-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 412.47, ALogP 2.98, HBA 6, HBD 1, PSA 105.49, QED 0.31
Compound (SMILES): COc1ccc(C2C(=O)N(CCc3ccccc3)CC(=O)N2C2CCCC2)cc1
InChIKey: YGLQFADYNCLGSG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.5, ALogP 3.59, HBA 3, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): COc1ccccc1N=C(S)NCc1ccc2c(c1)cc(C)n2C
InChIKey: LRFIGDNKRBAXRD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.46, ALogP 4.2, HBA 3, HBD 2, PSA 38.55, QED 0.42
Compound (SMILES): COc1ccc2c(OC)cc(-c3ccccc3)nc2c1
InChIKey: BDYXTSMYSPQKPT-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 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: BEHYGSJDWJNPTA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.53, ALogP 5.42, HBA 4, HBD 3, PSA 103.95, QED 0.3
Compound (SMILES): Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccncc2)c1
InChIKey: WIZNLMPSCDSPHH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.48, ALogP 3.56, HBA 6, HBD 1, PSA 88.32, QED 0.6
Compound (SMILES): COc1ccc(N(CC(=O)N2CCCC(C)C2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: KGISRAWOPPSNFU-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 434.56, ALogP 2.5, HBA 6, HBD 0, PSA 84.74, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOCC3)C2C(C)C)cc1
InChIKey: MIXXHHMUHSWNNM-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 395.53, ALogP 1.14, HBA 5, HBD 0, PSA 70.16, QED 0.75
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2c1=O
InChIKey: GUQHFSIHXYLSEF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.51, ALogP 2.87, HBA 6, HBD 2, PSA 102.42, QED 0.47
Compound (SMILES): COc1ccc(-c2csc(N3CCN(c4cc(C)nc5ccccc45)CC3)n2)cc1OC
InChIKey: ZXKOMYIPTDBCFK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.58, ALogP 5.01, HBA 7, HBD 0, PSA 50.72, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1
InChIKey: RPFREANMLWCYMJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.38, ALogP 1.78, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): COCCSc1ccccc1C(=O)N1CCCC(C)C1
InChIKey: SWMXCCMPUZTDOQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.43, ALogP 3.3, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CCOc1ccccc1C(=O)NCC(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: KLUDHULCTYCMDV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.4, ALogP 2.01, HBA 7, HBD 1, PSA 100.16, QED 0.54
Compound (SMILES): O=C(Oc1ccc2cc(Br)ccc2c1)c1cccnc1
InChIKey: ATUDSAYUFADFGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.17, ALogP 4.22, HBA 3, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(C(=O)NCC(=O)OCC(=O)N(C)Cc2cccs2)cc1
InChIKey: BYYWEWZWZQOVEU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.49, ALogP 2.47, HBA 6, HBD 1, PSA 84.94, QED 0.65
Compound (SMILES): COC(=O)CCc1sc(Nc2ccc(Br)cc2)nc1-c1ccc(OC)cc1
InChIKey: CWFJUPQLRJEEGA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 447.35, ALogP 5.43, HBA 6, HBD 1, PSA 60.45, QED 0.49
Compound (SMILES): CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: KQLMVEHHUCOXRS-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 413.52, ALogP 4.14, HBA 3, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): COC(=O)c1c(C(=O)OC)c(-c2ccccc2)n2c1CS(=O)(=O)C2
InChIKey: FIPRWYMHNVEFJB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 349.36, ALogP 1.61, HBA 7, HBD 0, PSA 91.67, QED 0.78
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1Cc1ccccc1
InChIKey: CUPZHICIEZAUQQ-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 456.55, ALogP 6.34, HBA 5, HBD 1, PSA 59.74, QED 0.32
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(c3ncccn3)CC2)o1
InChIKey: ZQASEDXTLUSBAI-AATRIKPKSA-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 298.35, ALogP 1.74, HBA 5, HBD 0, PSA 62.47, QED 0.81
Compound (SMILES): Cn1ccnc1SCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BSFNPKZIDMCGOY-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 277.31, ALogP 2.3, HBA 6, HBD 0, PSA 78.03, QED 0.36
Compound (SMILES): CCOc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1
InChIKey: OHSTVBIBGKLMDM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.55, ALogP 2.1, HBA 6, HBD 1, PSA 105.25, QED 0.66
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)c3ccncc3)C(C)(C)C)cc2c1
InChIKey: NXPPEEWRYQGWRE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.43, ALogP 3.78, HBA 5, HBD 1, PSA 75.55, QED 0.76
Compound (SMILES): CCc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1
InChIKey: YMJBBUOVMOJNDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.21, ALogP 4.49, HBA 1, HBD 1, PSA 29.1, QED 0.89