lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)NC1CCS(=O)(=O)C1
InChIKey: MJMKUKWJIWTNCX-JYRVWZFOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 380.45, ALogP 1.03, HBA 6, HBD 1, PSA 100.62, QED 0.78
Compound (SMILES): O=C(O)c1cn(Cc2cccnc2)c(=O)c2ccccc12
InChIKey: OTNAIBHPYIMBOD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 280.28, ALogP 2.14, HBA 4, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): Nc1cc2c([N+](=O)[O-])cccc2o1
InChIKey: HKWMBFHZAMTVQK-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 178.15, ALogP 1.92, HBA 4, HBD 1, PSA 82.3, QED 0.53
Compound (SMILES): COCCCn1c(C(=O)N2CCOCC2)cc2c(=O)n3ccccc3nc21
InChIKey: QJZNIZOHPLESMS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.41, ALogP 1.16, HBA 7, HBD 0, PSA 78.07, QED 0.63
Compound (SMILES): COc1ccc(-c2cn3cc(C(=O)NN)ccc3n2)cc1
InChIKey: ZEMHSKZXJQSYMJ-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 282.3, ALogP 1.61, HBA 5, HBD 2, PSA 81.65, QED 0.43
Compound (SMILES): CCOc1nc(NCc2ccco2)nc(Nc2ccc(OC)cc2)n1
InChIKey: BGNRNHURFTWOAG-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 341.37, ALogP 3.23, HBA 8, HBD 2, PSA 94.33, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3C(=O)O)ccc2N2CCCCC2)cc1
InChIKey: NVLJOYMLQAJWLH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.53, ALogP 5.19, HBA 4, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c(C)c1
InChIKey: FRZVSFWKDJFVQD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 4.07, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): Cc1cc(Oc2ccc(N)cn2)cc(C)c1Cl
InChIKey: PALZTNXUZXQEFE-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 248.71, ALogP 3.73, HBA 3, HBD 1, PSA 48.14, QED 0.88
Compound (SMILES): Fc1ccc2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1
InChIKey: IMIGGQYIQJBUQY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.38, ALogP 4.52, HBA 7, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: WLZFHTNWGNZEBU-FPYGCLRLSA-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 254.25, ALogP 2.89, HBA 4, HBD 0, PSA 73.1, QED 0.36
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cn2nc(C)n3cccc3c2=O)CC1
InChIKey: CNYOAULPZRAZDW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.39, ALogP 0.61, HBA 7, HBD 0, PSA 85.91, QED 0.76
Compound (SMILES): Cc1cccc(-n2c(C)cc(C(=O)NC3CCCCC3)c2C)c1
InChIKey: QTBUIKPMAKDYDG-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 310.44, ALogP 4.47, HBA 2, HBD 1, PSA 34.03, QED 0.89
Compound (SMILES): CSc1nnc(C)c(=O)n1COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: JJBUGMDRYBWGHO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.77, ALogP 2.04, HBA 9, HBD 0, PSA 117.22, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(c2nc3ccccn3c(=O)c2C=O)CC1
InChIKey: IHZYZBLXXGNDMS-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 364.41, ALogP 1.84, HBA 7, HBD 0, PSA 67.15, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)NCCc2ccccc2)c1
InChIKey: PUXFKJNTLNBQMJ-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 239.32, ALogP 2.97, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cl.N=c1sc2c(n1Cc1ccccc1)CCCC2
InChIKey: ATPPTRYEMIPDSI-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 244.36, ALogP 2.96, HBA 3, HBD 1, PSA 28.78, QED 0.84
Compound (SMILES): C[C@@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2CN2CCc3sccc3C2)C[C@H](C)O1
InChIKey: LULOOOSDHXAZDJ-GASCZTMLSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.99, ALogP 3.86, HBA 6, HBD 0, PSA 50.08, QED 0.62
Compound (SMILES): O=C(CCCn1c(=O)c2sccc2n(Cc2ccc(F)cc2)c1=O)NCc1ccco1
InChIKey: MVTQQJHZHDAVET-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.48, ALogP 3.1, HBA 7, HBD 1, PSA 86.24, QED 0.46
Compound (SMILES): COc1ccc(-n2ncc(C(C)NS(=O)(=O)c3cc(F)ccc3C)c2C)cc1
InChIKey: RXNLCVBURCOPOS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.48, ALogP 3.68, HBA 5, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): COCC(C)n1c(SCc2ccc(C(=O)OC)o2)nc2ccccc2c1=O
InChIKey: AIOSGVDXQGBOBE-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 388.45, ALogP 3.28, HBA 8, HBD 0, PSA 83.56, QED 0.35
Compound (SMILES): COc1ccc(OCCC(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: HTNWKVOVCQORSI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.43, ALogP 2.17, HBA 6, HBD 2, PSA 102.96, QED 0.67
Compound (SMILES): CC(CCc1ccccc1)N=C(S)NC1CCCCC1
InChIKey: QLBOKMKYCJPVNW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.48, ALogP 4.22, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): O=C(NCC1CCCO1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: VBWVZPWWCKXXCH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.34, ALogP 2.44, HBA 4, HBD 2, PSA 80.57, QED 0.89
Compound (SMILES): CCOC(=O)CSc1nnc(CSc2nc(O)c3c4c(sc3n2)CCC4)n1C
InChIKey: RGDIBFBJXPOJOY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.57, ALogP 2.96, HBA 11, HBD 1, PSA 103.02, QED 0.34
Compound (SMILES): COc1ccc(N2CC(NC(=O)NCCC(C)C)CC2=O)cc1
InChIKey: BWNDTPVAHLAICD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.41, ALogP 2.15, HBA 3, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)nc1N1CCCC1
InChIKey: UHDIXMBUVAUCOU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.31, ALogP 2.19, HBA 5, HBD 0, PSA 62.51, QED 0.62
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: LKPLUHYXMJJKHJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.41, ALogP 1.94, HBA 6, HBD 0, PSA 72.22, QED 0.82
Compound (SMILES): CCC1(C)Cc2nc3[nH]c(=S)n(-c4ccc(C)cc4)c(=O)c3cc2CO1
InChIKey: HPIKFZCADMHNBF-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 367.47, ALogP 3.99, HBA 5, HBD 1, PSA 59.91, QED 0.7
Compound (SMILES): O=C1NC(=S)N(C2CC2)C(=O)/C1=C\NCCc1ccccc1
InChIKey: WVMWMGZTGYTZNS-RAXLEYEMSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.4, ALogP 1.11, HBA 4, HBD 2, PSA 61.44, QED 0.37
Compound (SMILES): CCC(C)NCCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIKey: SJAIEMATEQQCBZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.19, ALogP 3.22, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CCOC(=O)NC(=O)CSc1cc(C)c2cc(C)cc(C)c2n1
InChIKey: OGSSRTMFGCDQKC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.43, ALogP 3.52, HBA 5, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)[nH]n2)c(O)c1
InChIKey: ZRVVXIGRKYZYGG-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 268.29, ALogP 3.9, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1noc2c1CCC2
InChIKey: LRNPSGUAFBKGRH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.23, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): COc1cccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(C)CC2)c1
InChIKey: ARWLDVFFXYMIPI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.62, ALogP 4.96, HBA 5, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): COc1ccc(OCCSc2nc(C)c(Cc3ccccc3)c(O)n2)cc1
InChIKey: PHMCKHGUEUDMSE-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 382.49, ALogP 4.26, HBA 6, HBD 1, PSA 64.47, QED 0.36
Compound (SMILES): O=c1c2ccccc2ncn1CCCCOc1ccc(Br)cc1
InChIKey: DIILNUOBHQHTRD-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 373.25, ALogP 4.02, HBA 4, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1CCN(C(=O)NCc2ccccc2)CC1
InChIKey: QKOIPIKSCKRYFP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 355.41, ALogP 3.39, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: UALITRCKINVZHS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.54, ALogP 3.15, HBA 5, HBD 1, PSA 82.61, QED 0.66
Compound (SMILES): CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O
InChIKey: UYJCFPATOFENHR-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 356.38, ALogP 2.17, HBA 5, HBD 2, PSA 104.54, QED 0.77
Compound (SMILES): Cc1ccc(-n2cc(-c3ccccc3)c3c(NN4CCOCC4)ncnc32)cc1
InChIKey: BMHHVIHPUNWXAY-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.47, ALogP 4.06, HBA 6, HBD 1, PSA 55.21, QED 0.57
Compound (SMILES): CCNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC(C)C
InChIKey: JWGFRLULRAYKKW-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 348.47, ALogP 2.84, HBA 6, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): Clc1ccc(-c2nnc(-c3cccnc3)o2)cc1
InChIKey: JAHJWDNCTSUVSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 257.68, ALogP 3.45, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)NCc1ccco1
InChIKey: BXNBSEVTFJGFHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.88, ALogP 4.68, HBA 6, HBD 1, PSA 81.43, QED 0.45
Compound (SMILES): Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)NCC(F)(F)F)c1
InChIKey: LJTYUULGUPIXEH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.31, ALogP 1.25, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3cccs3)nn2)cc1
InChIKey: DVXTYUMNDFMUTP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.49, ALogP 3.89, HBA 6, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)o1
InChIKey: FGVSEOOTCIETMN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.57, ALogP 3.02, HBA 7, HBD 3, PSA 144.55, QED 0.48
Compound (SMILES): CC(N/C=C1/C(=O)NC(=S)N(C2CC2)C1=O)c1ccccc1
InChIKey: YREKWSCGOZYAQQ-LCYFTJDESA-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 315.4, ALogP 1.63, HBA 4, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccc(OC)cc1
InChIKey: IBOJOCUQHNMWPY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.44, ALogP 3, HBA 8, HBD 1, PSA 95.07, QED 0.64
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nccn2C)cc1
InChIKey: MSGXGVDUOVUKLP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.38, ALogP 2.55, HBA 5, HBD 1, PSA 56.15, QED 0.83
Compound (SMILES): Cn1nccc1C(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1
InChIKey: MRHLIEKBXCXEGS-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 357.36, ALogP 2.69, HBA 5, HBD 1, PSA 64.74, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(NC3CCCC3)n2)cc1OC
InChIKey: ZJJDJLGQQSIOGL-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 367.37, ALogP 4.53, HBA 5, HBD 1, PSA 56.27, QED 0.84
Compound (SMILES): COCCNC(=O)C(c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1
InChIKey: WAURPAZAKAXOIR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 478.94, ALogP 3.02, HBA 7, HBD 1, PSA 102.24, QED 0.37
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)NCC(c2ccco2)N2CCCCC2)c1
InChIKey: GGZVLTBWJDMXDA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.48, ALogP 2.99, HBA 5, HBD 1, PSA 79.62, QED 0.75
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: DZNSDQIVJQZTKQ-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 296.35, ALogP 1.31, HBA 5, HBD 0, PSA 72.52, QED 0.84
Compound (SMILES): Sc1nnc(COc2ccccc2)n1Cc1ccccc1
InChIKey: UBSDNTVPHQQNPN-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 297.38, ALogP 3.19, HBA 5, HBD 1, PSA 39.94, QED 0.74
Compound (SMILES): CCC(C(=O)Nc1cnccn1)c1ccccc1
InChIKey: KPQAZGJNBJCNDV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 241.29, ALogP 2.61, HBA 3, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): Sc1nnc(COc2cccc3ccccc23)n1Cc1ccccc1
InChIKey: LFJWRVSQJQBNJF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.44, ALogP 4.35, HBA 5, HBD 1, PSA 39.94, QED 0.55
Compound (SMILES): CCN1CCN(CC(=O)N2CCCC(C(=O)c3ccc(Oc4ccccc4)cc3)C2)CC1
InChIKey: MUGLHSFGXZFMER-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.57, ALogP 3.54, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)on2)nc(NC2CCCC2)n1
InChIKey: DFZULCAHJISITN-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 320.4, ALogP 4.46, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): COc1ccc(CNn2c(C)nc3ccccc3c2=O)cc1
InChIKey: FRMVUNIAPQHFFE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.34, ALogP 2.46, HBA 5, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(Cc3cc4ccccc4[nH]3)C2)cc1
InChIKey: GYADGFRVILIPIL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.51, ALogP 4.98, HBA 3, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): CCn1nc(NC(=O)c2ccncc2)c2cc3ccc(C)cc3nc21
InChIKey: FQMXEKJKLGSGNK-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 331.38, ALogP 3.56, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CC(C)OC(=O)CSc1nnc(SCc2cccc3ccccc23)s1
InChIKey: XARSOLKRYBYGFT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.56, ALogP 5.03, HBA 7, HBD 0, PSA 52.08, QED 0.42
Compound (SMILES): CC(NC(=O)Cn1ncc(Cl)c(Cl)c1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: YUKMHBBXSAOJDN-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 384.31, ALogP 3.27, HBA 4, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): Nc1c(C(=O)NCc2cccs2)nnn1CC(=O)Nc1cccc(Cl)c1
InChIKey: HJPKKOFWYWFEBX-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 390.86, ALogP 2.14, HBA 7, HBD 3, PSA 114.93, QED 0.6
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: IJMKESOCHONJBW-RVDMUPIBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.55, ALogP 4.07, HBA 6, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): COc1ccnc(Oc2ccc3ccccc3c2)c1C#N
InChIKey: HDKIPAMZAQSHAT-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.3, ALogP 3.91, HBA 4, HBD 0, PSA 55.14, QED 0.73
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(Cl)cc2)C1
InChIKey: SGFKWWXGHHIVSD-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 345.85, ALogP 2.7, HBA 4, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): O=C(CSc1nccc(O)n1)N1CCc2ccccc2C1
InChIKey: SMXUDIJMNQCSNF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 10348 nM (pChEMBL 4.989999771118164)
Descriptors: MW 301.37, ALogP 1.86, HBA 5, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): CC1CCc2c(sc(Nc3nc4c(F)cccc4s3)c2C(N)=O)C1
InChIKey: ZTMGOFZWXPCDQQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.47, ALogP 4.46, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)OCc1cnc(Cl)s1
InChIKey: QRXZLGZTRRMYIQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.62, ALogP 4.85, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)c(-c3ccccn3)n2)nc1
InChIKey: JGMBVEZRZJNYAG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.34, ALogP 3.06, HBA 6, HBD 0, PSA 77.34, QED 0.58
Compound (SMILES): NC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O
InChIKey: LVHXHZUXXLBMKT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.29, ALogP 0.26, HBA 3, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): CC(C)NCC(O)COCCOc1ccc(C(C)(C)C)cc1.Cl
InChIKey: MNCRMATUOFZSJM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1058.7 nM (pChEMBL 5.974999904632568)
Descriptors: MW 309.45, ALogP 2.74, HBA 4, HBD 2, PSA 50.72, QED 0.69
Compound (SMILES): CCCCCCCOc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: KWZNRIZKQIPEFR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.41, ALogP 4.68, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): COCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2c(F)cccc2F)c1
InChIKey: OZMVAZDPPNSQAN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 522.55, ALogP 3.38, HBA 6, HBD 2, PSA 92.67, QED 0.46
Compound (SMILES): CC(OC(=O)c1ccc(F)cc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: HSEJVUWTLUZHKK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 415.4, ALogP 4.04, HBA 7, HBD 1, PSA 111.43, QED 0.37
Compound (SMILES): COc1cccc2cc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)c(=O)oc12
InChIKey: DRXSXPJLDFIXOY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.41, ALogP 2.53, HBA 6, HBD 1, PSA 98.08, QED 0.67
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(CC(=O)N3CCCC3)cnc21
InChIKey: OFGNRKWECZIFSY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 303.37, ALogP 0.97, HBA 6, HBD 0, PSA 73.02, QED 0.83
Compound (SMILES): O=C(C1CCCCC1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: VIHFWQHFVBMDQF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.43, ALogP 3.85, HBA 2, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): Cc1nnc(O)nc1NCc1ccco1
InChIKey: RVOBGPAFNQBEGI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.21, ALogP 1.09, HBA 6, HBD 2, PSA 84.07, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3ccccn3)n2C)n(C)c1=O
InChIKey: ZUKPSLOIJJNDAO-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 317.37, ALogP 0.66, HBA 8, HBD 0, PSA 74.71, QED 0.66
Compound (SMILES): NNC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1
InChIKey: WFOCAVFPAYVMSE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.1, ALogP 2.98, HBA 4, HBD 2, PSA 77.49, QED 0.52
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1
InChIKey: HCKBOQXEKJNSSC-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 266.3, ALogP 2.5, HBA 4, HBD 1, PSA 76.11, QED 0.85
Compound (SMILES): Cc1ccc(CSCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: QLWRGYKYEXDJCW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.49, ALogP 3.58, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1ccc2oc(C(=O)NC(C)(C)C)c(C)c2c1
InChIKey: AMOVQJGFXSLFSM-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 261.32, ALogP 3.28, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): CC(C)NC(=O)Nc1cccs1
InChIKey: ODMFSEZPSZSYEZ-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 184.26, ALogP 2.28, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): COc1ccc(CN2CCc3ccc(NC(=O)c4ccncc4)cc3C2)c(F)c1
InChIKey: LQXNTTGVTSFLAE-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 58671 nM (pChEMBL 4.230000019073486)
Descriptors: MW 391.45, ALogP 4.04, HBA 4, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): Cc1cccc(C)c1OCCN1CCOCC1.O=C(O)C(=O)O
InChIKey: LCECJARKRYULHK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.33, ALogP 2.01, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CCCC(=O)Nc1c(-c2ccc(C)cc2)c(=O)c2ccccc2n1C
InChIKey: ZHDRMFCDDOAOHJ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 334.42, ALogP 4.25, HBA 3, HBD 1, PSA 51.1, QED 0.78