lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C)s3)ccc2N2CCOCC2)cc1
InChIKey: JJHBJYCUQGRICG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 487.6, ALogP 3.95, HBA 7, HBD 2, PSA 96.97, QED 0.52
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4cccnc4)c2c1N)CCC3
InChIKey: MJKBTJVPGNRKMX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 310.38, ALogP 2.53, HBA 5, HBD 2, PSA 94.89, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)o1
InChIKey: SVPOBAZNHFTGDV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.42, ALogP 3.78, HBA 6, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): COc1ccc(CN2C3CCCC2CC(NC(=O)Nc2cccc(C)c2)C3)cc1
InChIKey: FJJZIDAYYKUCTC-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 393.53, ALogP 4.71, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(-c2c[nH]c(S)n2)cc1
InChIKey: VTJUTVFOBSHNSS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 221.24, ALogP 2.27, HBA 4, HBD 2, PSA 71.82, QED 0.46
Compound (SMILES): O=C(Nc1nc2c(F)c(F)c(F)cc2s1)c1ccco1
InChIKey: ZKQCCNKYYIXCEG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 298.25, ALogP 3.56, HBA 4, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): CCN(C(S)=Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cccc2ccccc12
InChIKey: LXFZZBCVLTYOFO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.05, ALogP 4.96, HBA 4, HBD 1, PSA 62.21, QED 0.31
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCSCC1
InChIKey: NCRSITDRLINBPG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.51, ALogP 3.11, HBA 7, HBD 0, PSA 59.73, QED 0.71
Compound (SMILES): CCOc1cc(C)c(Cl)cc1S(=O)(=O)N(C)C
InChIKey: IRUJXVMQCFEDCT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.77, ALogP 2.3, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): COc1ccccc1N=C(S)NCCc1c[nH]c2ccccc12
InChIKey: IGCCNGTXITUOTL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.44, ALogP 3.93, HBA 2, HBD 3, PSA 49.41, QED 0.38
Compound (SMILES): Cc1cccn2c(=O)c(C=O)c(Cl)nc12
InChIKey: GRPNAYGQWRHKDA-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 222.63, ALogP 1.47, HBA 4, HBD 0, PSA 51.44, QED 0.54
Compound (SMILES): Fc1ccccc1C1CCN(Cc2nc(CC3CC3)no2)C1
InChIKey: XCJNXNYEHPXUMN-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 301.36, ALogP 3.15, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): COC(=O)c1c(-c2ccccc2)csc1N1C(=O)Nc2ccccc2N1O
InChIKey: JXGFRGUOWBAYAC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.41, ALogP 4.36, HBA 6, HBD 2, PSA 82.11, QED 0.66
Compound (SMILES): O=C(CCCn1c(SCC(=O)c2ccc(F)cc2)nc2ccccc2c1=O)NCc1ccco1
InChIKey: ROVJFSWIJCGWNC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 479.53, ALogP 4.2, HBA 7, HBD 1, PSA 94.2, QED 0.21
Compound (SMILES): O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccn1
InChIKey: PNWPEAGOSOWIPR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.37, ALogP 2.06, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1
InChIKey: OTWHINLHPBWSDB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.53, ALogP 2.99, HBA 4, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)NCCN1CCOCC1
InChIKey: YFGOBNGQMGHQTH-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 442.54, ALogP 1.52, HBA 7, HBD 1, PSA 93.53, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(CCN2CCOCC2)c([N+](=O)[O-])c1
InChIKey: KSZVKJDRVNASKH-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.27, ALogP 1.29, HBA 8, HBD 0, PSA 141.89, QED 0.56
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)ccn2nc(C3CCCCC3)nc12
InChIKey: NOYCLQAABKIYGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.83, ALogP 4.97, HBA 4, HBD 0, PSA 53.98, QED 0.66
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIKey: HTJYWTIFUQFTTG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.58, ALogP 2.7, HBA 6, HBD 2, PSA 114.04, QED 0.62
Compound (SMILES): Cn1cc2ccc(N)cc2n1
InChIKey: MHCWLERQNFATHZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 147.18, ALogP 1.16, HBA 3, HBD 1, PSA 43.84, QED 0.57
Compound (SMILES): CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1
InChIKey: GNYKFDWOQKNBQH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 455.97, ALogP 3.24, HBA 9, HBD 1, PSA 114.8, QED 0.34
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cc2ccccc2o1
InChIKey: LJORFUVTERRAAH-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 425.49, ALogP 4.65, HBA 4, HBD 1, PSA 65.79, QED 0.52
Compound (SMILES): CC1CCN(c2ccc(NC(=O)c3cccnc3)cc2)CC1
InChIKey: RFARKCRPSYYBOT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.39, ALogP 3.57, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2ccc(C)cc2)nc1C
InChIKey: HBAWMXWARNDNAA-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 349.44, ALogP 2.67, HBA 6, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1F
InChIKey: JXONPPKRYJENMO-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 309.68, ALogP 4.03, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CCc1nnc(SCC(=O)N2CCCc3ccccc32)nc1CC
InChIKey: HLICOIUSROUHPE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.47, ALogP 3.07, HBA 5, HBD 0, PSA 58.98, QED 0.78
Compound (SMILES): O=C(O)C1C2CCC(C2)C1C(=O)NCCC1=CCCCC1
InChIKey: BJWCSXUZTHCWID-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 291.39, ALogP 2.74, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=C(Nc1nccs1)c1cc2sccc2n1Cc1ccc(F)cc1
InChIKey: MHFZZDTXJQARDK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.44, ALogP 4.6, HBA 5, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): CCc1cccc(CC)c1NC(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1
InChIKey: AOYAWUDLPQCAFY-CPNJWEJPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.46, ALogP 3.91, HBA 5, HBD 1, PSA 88.42, QED 0.42
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N1CCCCC1CC2=O
InChIKey: AVOPWZKKFHBTFN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 247.34, ALogP 2.46, HBA 3, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIKey: KMTGCBSLNBLQCV-CMDGGOBGSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 534.01, ALogP 4.19, HBA 8, HBD 0, PSA 100.26, QED 0.26
Compound (SMILES): CSc1ccccc1-c1nc(-c2ccncc2)no1
InChIKey: KQNLSBFRXHXIFO-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 269.33, ALogP 3.52, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): C=CCn1c(N)c(C(=O)N2CCN(C)CC2)sc1=S
InChIKey: NJNYCORKGJMPCH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.44, ALogP 1.43, HBA 6, HBD 1, PSA 54.5, QED 0.68
Compound (SMILES): Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(Sc2ccccc2Cl)n1
InChIKey: AQZQJKUDEDUSAT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4300 nM (pChEMBL 5.367000102996826)
Descriptors: MW 425.36, ALogP 5.22, HBA 5, HBD 0, PSA 59.92, QED 0.53
Compound (SMILES): N#CC(C#N)C(c1ccsc1)c1c(-c2ccccc2)n[nH]c1O
InChIKey: VXSSLOQWIIHATK-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 36660 nM (pChEMBL 4.440000057220459)
Descriptors: MW 320.38, ALogP 3.64, HBA 5, HBD 2, PSA 96.49, QED 0.77
Compound (SMILES): Cc1ccc(-n2nnnc2Sc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])cc1
InChIKey: CBBGUETWGGRLRT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.55, ALogP 1.87, HBA 10, HBD 1, PSA 136.15, QED 0.37
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1Cc1ccco1)OCCO3
InChIKey: BBCAMNKOGCUIBX-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 484.52, ALogP 3.54, HBA 10, HBD 1, PSA 111.56, QED 0.35
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(S)=NCCN2CCOCC2)ccc1N1CCOCC1
InChIKey: LYXDCHMCQXLWGP-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 535.69, ALogP 2.36, HBA 8, HBD 3, PSA 104.73, QED 0.26
Compound (SMILES): COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: VGNVNJVGUMPKHL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.31, ALogP 5, HBA 3, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOc1ccccc1Br
InChIKey: NBXIPGOHRYWMFI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67526 nM (pChEMBL 4.171000003814697)
Descriptors: MW 346.18, ALogP 3.12, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1ccc(-n2c(C)nc3c(cnn3-c3ccccc3)c2=O)cc1
InChIKey: BUPBXYYIDSJAKY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.36, ALogP 2.89, HBA 6, HBD 0, PSA 61.94, QED 0.58
Compound (SMILES): COc1ccccc1C(CC(=O)Nc1ccc(Cl)cc1)c1ccc(OC(C)C)cc1
InChIKey: FFSMLSLDTOPPPI-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 423.94, ALogP 6.3, HBA 3, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCCN(c3nc4ccccc4o3)C2)cc1
InChIKey: GOQSTSFPPSYIMO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.46, ALogP 3.71, HBA 4, HBD 1, PSA 58.37, QED 0.75
Compound (SMILES): Cc1cc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)on1
InChIKey: KJAPSDYIKFIXCC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.52, ALogP 3, HBA 5, HBD 1, PSA 78.68, QED 0.62
Compound (SMILES): CCOCc1cnc(C)nc1NCC(=O)c1c(C)[nH]c2ccc(OC)cc12.I
InChIKey: XMFUONOUOOGTDW-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.44, ALogP 3.41, HBA 6, HBD 2, PSA 89.13, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1
InChIKey: IQYLSCVPLYXDDQ-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 308.34, ALogP 3.15, HBA 3, HBD 3, PSA 86.88, QED 0.69
Compound (SMILES): COc1ccc(OC)c2sc(N3CCN(c4ccccc4)CC3)nc12
InChIKey: PFIDCHSABKJHOL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.46, ALogP 3.64, HBA 6, HBD 0, PSA 37.83, QED 0.71
Compound (SMILES): CCOc1cc(C(=S)N2CCOCC2)cc(Br)c1OS(=O)(=O)c1ccccc1
InChIKey: DYJJXSMRDJNTNI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 4559 nM (pChEMBL 5.340000152587891)
Descriptors: MW 486.41, ALogP 3.62, HBA 6, HBD 0, PSA 65.07, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: FXVYSKNHJVPCAV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.54, ALogP 3.95, HBA 4, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): Cc1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: MDBCXZZVFCUBIM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 521, ALogP 4.63, HBA 8, HBD 2, PSA 110.91, QED 0.34
Compound (SMILES): CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)NCCc1ccccc1
InChIKey: BYDQRSKTZUOQAZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 89970 nM (pChEMBL 4.050000190734863)
Descriptors: MW 429.57, ALogP 2.74, HBA 7, HBD 2, PSA 88.91, QED 0.48
Compound (SMILES): Cc1cccc(C(=O)N[C@H](C(=O)OCC(=O)NC2CCS(=O)(=O)C2)C(C)C)c1
InChIKey: OBWALFYFHORZMK-LWKPJOBUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 410.49, ALogP 0.6, HBA 6, HBD 2, PSA 118.64, QED 0.64
Compound (SMILES): CNc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1
InChIKey: LDUZUUCPFHFOCK-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 326.42, ALogP 4.54, HBA 5, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3cc(Br)ccc3n2)o1
InChIKey: RMTHAUAHUUYLDI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 439.31, ALogP 4.58, HBA 5, HBD 1, PSA 72.95, QED 0.45
Compound (SMILES): COc1cccc(-c2cnc(NCc3cc(Cl)ccc3O)n2C)c1.O=C(O)C(=O)O
InChIKey: YIDQEMOLJUOFMF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.81, ALogP 4.07, HBA 5, HBD 2, PSA 59.31, QED 0.73
Compound (SMILES): CCCCCC1CC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIKey: HXOWVUPIWNLELW-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9170 nM (pChEMBL 5.038000106811523)
Descriptors: MW 334.37, ALogP 3.44, HBA 5, HBD 1, PSA 98.54, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: DFIQCJWMCZBRTG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.5, ALogP 4.78, HBA 7, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): O=C1c2ccccc2CCC12N=NCC2c1ccc(Cl)cc1
InChIKey: ZUAIXFPKIUQWRR-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 310.78, ALogP 4.46, HBA 3, HBD 0, PSA 41.79, QED 0.77
Compound (SMILES): CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)C(=N)N21
InChIKey: YPSCEFIJMNAXKT-LITBSJMGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 71110 nM (pChEMBL 4.150000095367432)
Descriptors: MW 400.44, ALogP 2.57, HBA 7, HBD 1, PSA 116.16, QED 0.61
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: YPJVJIQRNWFBJE-SFQUDFHCSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5525 nM (pChEMBL 5.260000228881836)
Descriptors: MW 425.47, ALogP 2.83, HBA 6, HBD 1, PSA 99.92, QED 0.74
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4ccccc4)c(CC(=O)O)s3)C(c3ccco3)C2)cc1
InChIKey: CFGHRAUIXLZNBY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.53, ALogP 5.39, HBA 7, HBD 1, PSA 88.16, QED 0.4
Compound (SMILES): Cc1c(C(=O)O)oc2c1C(O)CCC2
InChIKey: OTWYAVWSDOKNFY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 196.2, ALogP 1.66, HBA 3, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(SCc1cn3ccsc3n1)n2CC
InChIKey: SUADLPFURMFDRS-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 386.5, ALogP 4.23, HBA 8, HBD 0, PSA 61.42, QED 0.37
Compound (SMILES): COc1ccccc1-c1cc2nc(C)cc(C)n2n1
InChIKey: YTULEIJGIOMWJE-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 253.31, ALogP 3.02, HBA 4, HBD 0, PSA 39.42, QED 0.7
Compound (SMILES): Cc1c(N2C(=O)/C(=C3\C(=O)N(CC(=O)O)c4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: IMKPYTCMVJEEEH-CZIZESTLSA-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 506.57, ALogP 2.69, HBA 8, HBD 1, PSA 104.85, QED 0.43
Compound (SMILES): Cc1ccc(N=C(S)NCC(C)CSc2ccc(Cl)cc2)cc1
InChIKey: OSXRNLMMTUAVLN-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 364.97, ALogP 5.58, HBA 2, HBD 2, PSA 24.39, QED 0.3
Compound (SMILES): Cl.Clc1ccc(Sc2ccccn2)cc1
InChIKey: XCPQEFCDBNVIEO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 221.71, ALogP 3.89, HBA 2, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cnc2n(c1=O)CCS2
InChIKey: JNCIKQSEXORNGZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.41, ALogP 1.8, HBA 5, HBD 2, PSA 79.78, QED 0.71
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccco1
InChIKey: BCUZSUHKKVFCBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.79, ALogP 4.37, HBA 5, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2cccc(Cl)c2)C1=O
InChIKey: QVNFTRJQBGOJLD-LCYFTJDESA-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.88, ALogP 3.22, HBA 5, HBD 1, PSA 54.34, QED 0.66
Compound (SMILES): Cl.O=C(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1
InChIKey: MOLJECJOZGNOND-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.41, ALogP 2.42, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NC2CCCCC2)cc1
InChIKey: HRWJGXIYQYXHPZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 260.34, ALogP 2.38, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): COc1cccc(-c2nnc(-c3ccccc3NC(=O)c3ccc(C(C)(C)C)cc3)o2)c1
InChIKey: UBEUYJVJYKCJHJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.5, ALogP 5.96, HBA 5, HBD 1, PSA 77.25, QED 0.43
Compound (SMILES): COc1cccc2cc3c(=O)n(-c4ccccc4)nc-3oc12
InChIKey: XATUYNYKDFYZMG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.29, ALogP 3.09, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1
InChIKey: FSAKYHGOVNHVFE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 505.81, ALogP 6.8, HBA 6, HBD 1, PSA 80.91, QED 0.23
Compound (SMILES): Cc1oc2c(c1C(=O)c1ccc(Cl)cc1)C(=O)C(=O)c1ccccc1-2
InChIKey: FXCHHPMETQQPRQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.76, ALogP 4.52, HBA 4, HBD 0, PSA 64.35, QED 0.5
Compound (SMILES): Cn1c(O)c(C(c2ccccn2)c2c(O)n(C)c(=S)[nH]c2=O)c(=O)[nH]c1=S
InChIKey: KTLIMRLDAZNZAJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 405.46, ALogP 1.19, HBA 9, HBD 4, PSA 128.93, QED 0.48
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2cc(C)on2)cc1
InChIKey: KTIRLSQWNNDYJT-BQYQJAHWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 242.28, ALogP 2.94, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): Cc1cccc(NC(=S)/N=C(\N)Nc2nc(C)c3ccc(C)cc3n2)c1
InChIKey: HBMKYTBXLLTTGT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.48, ALogP 3.68, HBA 3, HBD 3, PSA 88.22, QED 0.37
Compound (SMILES): c1ccc(Oc2nc3ccccc3n3cccc23)cc1
InChIKey: LLXCMRKISHSDAD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 260.3, ALogP 4.28, HBA 3, HBD 0, PSA 26.53, QED 0.54
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: SUDKDBNLSGILSB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.72, ALogP 2.89, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccccc3)n2)cc1
InChIKey: OXULUCWOIDAUII-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.48, ALogP 4.97, HBA 5, HBD 1, PSA 64.11, QED 0.39
Compound (SMILES): COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)Nc1ccccc1OC
InChIKey: KWJZFBWEMDGEMQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.89, ALogP 4.31, HBA 6, HBD 1, PSA 82.15, QED 0.55
Compound (SMILES): c1ccc(-n2cc(CN3CCCC3)c(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: DILXXPPGOXTRJK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.42, ALogP 3.86, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COC(=O)C1=CNC=C(C(=O)OC)C1c1ccc(Cl)cc1
InChIKey: JYEPINIBVFPXMB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.73, ALogP 2.14, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): COc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1
InChIKey: JRROVPGSGCFRFE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.47, ALogP 5.33, HBA 6, HBD 1, PSA 81.43, QED 0.39
Compound (SMILES): COc1ccccc1NC(=O)c1sc2nc(-c3ccco3)ccc2c1N
InChIKey: GYCCOLGXVVRUMG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.41, ALogP 4.4, HBA 6, HBD 2, PSA 90.38, QED 0.56
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccccc2)cc1
InChIKey: XXEWWRWOYLZLNV-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 401.42, ALogP 3.66, HBA 6, HBD 1, PSA 92.62, QED 0.63
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)cc(OC)c1OC
InChIKey: HKEZTFCKZOQEKN-RMKNXTFCSA-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 477.56, ALogP 3.22, HBA 8, HBD 1, PSA 107.06, QED 0.5
Compound (SMILES): CCCCC1(Cc2cccc([N+](=O)[O-])c2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: WRVNPBBTMQTXBC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.5, ALogP 5.31, HBA 4, HBD 0, PSA 83.76, QED 0.27
Compound (SMILES): O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cccc(Cl)c2Cl)o1
InChIKey: ZLRYOBPFSJTDRG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.31, ALogP 5.49, HBA 5, HBD 2, PSA 84.48, QED 0.31
Compound (SMILES): COCc1nc2ccccc2n1CCc1ccccc1
InChIKey: NKANPLQXIPRQKX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 266.34, ALogP 3.43, HBA 3, HBD 0, PSA 27.05, QED 0.71