lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(OCc2ccco2)cc1
InChIKey: FLVOTBDSASKFPT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 189.21, ALogP 2.44, HBA 3, HBD 1, PSA 48.39, QED 0.75
Compound (SMILES): Cl.FC(F)(F)c1cc(-c2ccco2)nc(N2CCN(Cc3ccccc3)CC2)n1
InChIKey: LWNNPEOUXWADOO-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 388.39, ALogP 4.08, HBA 5, HBD 0, PSA 45.4, QED 0.67
Compound (SMILES): Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccccc2)n1
InChIKey: WNVVPRHMFKWVAG-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 293.71, ALogP 1.87, HBA 5, HBD 1, PSA 73.22, QED 0.87
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIKey: GDGNUOMYYCMXPW-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 451.57, ALogP 2.36, HBA 5, HBD 1, PSA 103.86, QED 0.73
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)C2COc3ccc(OC)cc3C2)c1
InChIKey: QAVPQZAIUKQIRE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.39, ALogP 3.06, HBA 5, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C(=O)OC)cc1
InChIKey: GIXRIPLLJYIGAL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.28, ALogP 1.23, HBA 4, HBD 1, PSA 72.47, QED 0.81
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NCc3sccc3C)c2C(=O)Nc2ccc(OC)cc2OC)C1
InChIKey: PTWLKQQUYZNYGX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 515.66, ALogP 5.51, HBA 8, HBD 2, PSA 89.13, QED 0.41
Compound (SMILES): COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cccnc2)c1
InChIKey: MCSGCSJGVKBADA-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 382.42, ALogP 1.79, HBA 6, HBD 1, PSA 91.84, QED 0.81
Compound (SMILES): Cn1c(CCNC(=O)c2ccco2)nc2ccccc21
InChIKey: NGOVUEPTXDQLGQ-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 269.3, ALogP 2.14, HBA 4, HBD 1, PSA 60.06, QED 0.79
Compound (SMILES): O=S(=O)(NC(=Nc1nc2ccccc2s1)c1ccccc1)c1ccccc1
InChIKey: HVIPODQSGGDBKB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.49, ALogP 4.35, HBA 5, HBD 1, PSA 71.42, QED 0.41
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(C)CC3)cc2)cc1Cl
InChIKey: DGORQJLANUMRCF-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  5918 nM (pChEMBL 5.228000164031982)
Descriptors: MW 453.95, ALogP 2.3, HBA 6, HBD 1, PSA 88.18, QED 0.69
Compound (SMILES): Cc1ccccc1OC1C(=O)N(Cc2ccc3c(c2)OCO3)C1c1sccc1C
InChIKey: SFCGFPORNBCDLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.49, ALogP 4.62, HBA 5, HBD 0, PSA 48, QED 0.58
Compound (SMILES): Cc1cc(SCC(=O)NCCN2C(=O)CSC2=O)nc2c(C)cccc12
InChIKey: LWPQKINFOIKEMJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.5, ALogP 2.76, HBA 6, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccc(Cl)cc3)cnc21
InChIKey: BMAACLHLXMTCIM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.82, ALogP 2.64, HBA 6, HBD 1, PSA 81.81, QED 0.78
Compound (SMILES): Cc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1
InChIKey: NRGFQPAPLVLDRL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.49, ALogP 2.47, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): CC(C)CCNC(=O)Cn1cc2c(n1)CCCCC2
InChIKey: NTUUWGWQVQWECI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 263.38, ALogP 2.31, HBA 3, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N=Nc1c(O)[nH]c2ccccc12
InChIKey: BBQPETWQPNIQGN-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 471.88, ALogP 5.65, HBA 7, HBD 3, PSA 150.05, QED 0.19
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1cc(C)ccc1C(C)C
InChIKey: ZCMOYJKQGNXYLH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.48, ALogP 4.99, HBA 5, HBD 2, PSA 89.8, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)co1
InChIKey: RUIWELNZOSPRCN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 362.84, ALogP 4.41, HBA 4, HBD 1, PSA 72.2, QED 0.75
Compound (SMILES): CC(=O)Nc1nn(C)c2nc(C)cc(C)c12
InChIKey: XPOAKLOOULAASH-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 218.26, ALogP 1.54, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CCc1ccc(C(c2c(C)nn(-c3ccccc3)c2N)c2c(C)nn(-c3ccccc3)c2N)cc1
InChIKey: LFGDQZWSYZPEMD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.6, ALogP 5.58, HBA 6, HBD 2, PSA 87.68, QED 0.34
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: FHLBPOUDEKSMHZ-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 403.94, ALogP 4.11, HBA 4, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CCC1CCCCN1CC(=O)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21
InChIKey: LZFDXUZRNOQSES-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.57, ALogP 4.92, HBA 5, HBD 0, PSA 62.99, QED 0.49
Compound (SMILES): COc1ccc(-c2n[nH]c3c2C(c2ccc(O)cc2)N(c2ccc(Br)cc2)C3=O)cc1
InChIKey: ACBPSPLHLGJIET-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.33, ALogP 5.3, HBA 4, HBD 2, PSA 78.45, QED 0.42
Compound (SMILES): COc1ccc(-c2csc(NCc3ccco3)n2)cc1C
InChIKey: MCGNOXDETLWISR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.38, ALogP 4.33, HBA 5, HBD 1, PSA 47.29, QED 0.76
Compound (SMILES): Cc1cccc2nc(COc3ccc4ccccc4c3Br)cn12
InChIKey: VMRATWSODGCRAX-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 367.25, ALogP 5.14, HBA 3, HBD 0, PSA 26.53, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(S(=O)(=O)c1cnc(Cl)c(Cl)c1)CC2
InChIKey: HDMCBNFAMABHBD-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12143 nM (pChEMBL 4.920000076293945)
Descriptors: MW 417.31, ALogP 3.71, HBA 5, HBD 0, PSA 68.73, QED 0.71
Compound (SMILES): COC(=O)C1(NC(=O)NC23CC4CC(CC(C4)C2)C3)CCCCC1
InChIKey: PDNINSHILKMNGE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 334.46, ALogP 3.13, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): Nc1ccc(C(=O)OC2CCOC2=O)cc1[N+](=O)[O-]
InChIKey: AFUDEFYYMWFPNZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.21, ALogP 0.65, HBA 7, HBD 1, PSA 121.76, QED 0.37
Compound (SMILES): Cc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCN4CCOCC4)cc32)c1
InChIKey: HCIFCVXECDCLNE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.63, ALogP 4.37, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): COc1cc(=O)n2c(n1)SCCC2
InChIKey: MOUHHDAGMSAVOR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 198.25, ALogP 0.75, HBA 5, HBD 0, PSA 44.12, QED 0.62
Compound (SMILES): Oc1ccc(Cn2ccnc2)c2cccnc12
InChIKey: FWRGZMWNWBBHLD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 225.25, ALogP 2.19, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)cc1OC
InChIKey: FAGOLYMFGQFRIF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 475.52, ALogP 2.19, HBA 8, HBD 1, PSA 120.08, QED 0.58
Compound (SMILES): O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)NC1CCCc2ccccc21
InChIKey: FKCBXFABLMBPJW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.53, ALogP 5.1, HBA 6, HBD 1, PSA 98.54, QED 0.3
Compound (SMILES): Clc1ccc(Sc2cnc3ccccc3n2)cc1
InChIKey: XGGNPFHFOYOEOV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.76, ALogP 4.43, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: LHUVKNSYJXRVJA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.43, ALogP 3.98, HBA 6, HBD 1, PSA 90.66, QED 0.46
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(Br)o2)n1)c1ccc(Br)o1
InChIKey: KMMMDHBBWZTACE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.06, ALogP 4.3, HBA 5, HBD 2, PSA 97.37, QED 0.61
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)Cc1nnnn1CC1CCCO1)OCO3
InChIKey: GAZWPVSYPIWYAE-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 518.53, ALogP 2.77, HBA 12, HBD 1, PSA 126.11, QED 0.37
Compound (SMILES): Cc1cc2c(c(=O)n1CCN(C)C)C(c1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIKey: VJEMOEOPXNLUJB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.87, ALogP 2.59, HBA 6, HBD 1, PSA 84.28, QED 0.88
Compound (SMILES): COCCN1C(=O)N[C@@H](CCc2ccccc2)[C@H](C(C)=O)[C@H]1C
InChIKey: DZOJNJZFOMELLL-COXVUDFISA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 318.42, ALogP 2.25, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CCCCNC(=O)c1nn(-c2ccc(CC)cc2)nc1CO
InChIKey: ZCVRWCIIXJGSGC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.38, ALogP 1.85, HBA 5, HBD 2, PSA 80.04, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2ccccc2Br)cc1
InChIKey: MDWYJUCOMXZDAS-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 462.35, ALogP 5.53, HBA 4, HBD 1, PSA 56.15, QED 0.39
Compound (SMILES): Cc1ccccc1C(=O)/C=C1\NC(=O)CS1
InChIKey: WIBUPYDOTYSKFW-WUXMJOGZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 233.29, ALogP 1.88, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): CCCc1nnc(SCc2ccc(OCC)cc2)n1N
InChIKey: YPNIGQMFWCWXPG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 292.41, ALogP 2.64, HBA 6, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): CCc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)s1
InChIKey: UHCUNUWJKMERIE-LBPRGKRZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.5, ALogP 1.66, HBA 8, HBD 1, PSA 110.72, QED 0.78
Compound (SMILES): COc1cc(NC(=O)CSc2nccc(C)n2)c(C)cc1[N+](=O)[O-]
InChIKey: NWDADYMPIMDHAI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.38, ALogP 2.74, HBA 7, HBD 1, PSA 107.25, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1ccco1)CC2
InChIKey: DDLSXGSTTFWRJG-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 363.41, ALogP 4.08, HBA 4, HBD 0, PSA 51.91, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)C2(C(=O)NCc3ccccc3Cl)CC2)cc1
InChIKey: ALPQCBNJRZZIJY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.87, ALogP 3.27, HBA 3, HBD 1, PSA 63.24, QED 0.89
Compound (SMILES): CCOc1ccccc1Oc1coc2cc(O)ccc2c1=O
InChIKey: DGQHOSPYXVIASH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.29, ALogP 3.69, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): Cc1ccccc1OCCNc1cc(N2CCCCC2)ccc1[N+](=O)[O-]
InChIKey: HWTRBHLFGDIXMD-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 355.44, ALogP 4.38, HBA 5, HBD 1, PSA 67.64, QED 0.45
Compound (SMILES): COC(=O)c1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4c(C)cccc42)N2CCC[C@@H]32)sc(C)c1C
InChIKey: ORYPYSWFPIWMNC-RDQAEZFGSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 479.56, ALogP 2.89, HBA 7, HBD 1, PSA 96.02, QED 0.53
Compound (SMILES): O=C(COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)NCc1cccs1
InChIKey: RTMSQTKXRVUXIB-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 383.35, ALogP 3.57, HBA 5, HBD 1, PSA 68.54, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)c(C)c1
InChIKey: FIGPVBKLAFYECT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.83, ALogP 5.41, HBA 4, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): N#Cc1ccc(CN2CCCC3(CCN(S(=O)(=O)c4ccccc4)CC3)C2)cc1
InChIKey: VGJSWDDTANDUTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.56, ALogP 3.63, HBA 4, HBD 0, PSA 64.41, QED 0.77
Compound (SMILES): COc1ccc(CCC2(C)NC(=O)NC2=O)cc1
InChIKey: HYRDVXQOZUFAFW-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 248.28, ALogP 1.23, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): Cc1c(C(=O)NN=C(S)Nc2cccc(Cl)c2)nnn1-c1ccccc1
InChIKey: MHIMLVBIWGWIHF-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 386.87, ALogP 3.27, HBA 5, HBD 3, PSA 84.2, QED 0.28
Compound (SMILES): O=S(=O)(Nc1c(F)cccc1F)c1ccc2c(c1)OCCO2
InChIKey: WQCBLIFJWOQPCI-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 327.31, ALogP 2.54, HBA 4, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): COC(=O)c1sc(NC(=O)C(C)C)c(C(=O)OC)c1C
InChIKey: OGDBHXICSMDODK-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 299.35, ALogP 2.22, HBA 6, HBD 1, PSA 81.7, QED 0.86
Compound (SMILES): CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)CC1
InChIKey: CDUZIRMBWOMZEK-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 411.52, ALogP 0.56, HBA 6, HBD 0, PSA 79.39, QED 0.68
Compound (SMILES): C#CCOC(=O)NC(/C=C/CCCC)c1ccccc1
InChIKey: PWCIYWXRPUKMEK-JLHYYAGUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.36, ALogP 3.83, HBA 2, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1CC1CCCO1)NC1CC1
InChIKey: FVTUTTFGFDOURF-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 491.64, ALogP 2.28, HBA 8, HBD 1, PSA 106.42, QED 0.54
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: VSWDJQDTXNUZAG-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.5, ALogP 0.78, HBA 5, HBD 1, PSA 100.62, QED 0.82
Compound (SMILES): CCC(=O)NC(O)C(=O)c1ccc(C)cc1
InChIKey: GNBXQOLVWAOSHO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 221.26, ALogP 1.02, HBA 3, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc3c(=O)n(-c4ccccc4)c4c(c(=O)n(C)c(=O)n4C)c3o2)cc1
InChIKey: WEVWFAGPJCIGPG-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 414.42, ALogP 2.5, HBA 8, HBD 0, PSA 92.03, QED 0.44
Compound (SMILES): O=C(NCc1cccs1)c1noc2c1CCCCC2
InChIKey: BVOYFVULVOPFPG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.36, ALogP 2.94, HBA 4, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): Cc1cccc(N)c1SC1CCCCC1O
InChIKey: LJGIJNFBHPWGCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 237.37, ALogP 2.97, HBA 3, HBD 2, PSA 46.25, QED 0.78
Compound (SMILES): CC(C)N1CC2(c3ccccc3)CN(C(C)C)CC(c3ccccc3)(C1)C2=O
InChIKey: IWVMRXYRDSAPBR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.54, ALogP 3.88, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCn1nc(C)cc1-c1nnc(Sc2ncc([N+](=O)[O-])s2)n1C
InChIKey: LAJNPBGTUNSKGJ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 351.42, ALogP 2.52, HBA 10, HBD 0, PSA 104.56, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)CC1
InChIKey: WXBKMEFFZICVBQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.6, ALogP 2.84, HBA 8, HBD 1, PSA 91.84, QED 0.69
Compound (SMILES): O=C(NN=C1c2ccccc2-c2ccccc21)c1ccccn1
InChIKey: HIZVFUNZHBQMHD-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 299.33, ALogP 3.24, HBA 3, HBD 1, PSA 54.35, QED 0.58
Compound (SMILES): CCCC(=O)N(CCc1ccc(OC)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: HQFXHUSQWGEYSF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.46, ALogP 3.72, HBA 5, HBD 1, PSA 75.55, QED 0.65
Compound (SMILES): O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NCc1ccco1
InChIKey: YXMHNXIXOVFRBG-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 341.29, ALogP 2.7, HBA 4, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): CCC(C)c1ccccc1OCCn1c(CCNC(=O)C2CCCCC2)nc2ccccc21
InChIKey: OLZBNHDNKXIQEN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 447.62, ALogP 5.87, HBA 4, HBD 1, PSA 56.15, QED 0.42
Compound (SMILES): CCNC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIKey: OLNAKRSUEXENTA-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 328.46, ALogP 4.34, HBA 4, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): O=C1c2ccccc2C(O)N1Cc1cccs1
InChIKey: OSDOXTSQSIHFHD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 245.3, ALogP 2.4, HBA 3, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): Clc1ccccc1-c1ccc2ncnc(NCCN3CCOCC3)c2c1
InChIKey: FYJBUNRSXXWFPK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.87, ALogP 3.69, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): Brc1ccc(-c2nnc3n2CCCCC3)cc1
InChIKey: ADECVMMOLHCQTO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 292.18, ALogP 3.43, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): Cc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O
InChIKey: JOTIOPOVHVOEDO-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 320.44, ALogP 3.17, HBA 4, HBD 0, PSA 49.74, QED 0.87
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc(C)c(Cl)c2)cc1OC
InChIKey: WPAJKYVSFZCBKB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.84, ALogP 4.7, HBA 3, HBD 2, PSA 42.85, QED 0.48
Compound (SMILES): CC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc12
InChIKey: NGQYASAOERESJA-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 498.56, ALogP 5.46, HBA 7, HBD 0, PSA 127.8, QED 0.25
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)NC1CC1
InChIKey: PJHMLKFEYBISLL-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 443.57, ALogP 2.72, HBA 5, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1
InChIKey: NZQDIZLTOXEKBJ-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 347.49, ALogP 3.6, HBA 7, HBD 2, PSA 71.96, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4ccc(C#N)cc4)C3)C2)cc1
InChIKey: QCSRASWGIXYAQB-DEOSSOPVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.5, ALogP 3.7, HBA 4, HBD 0, PSA 56.57, QED 0.8