lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(OCC(=O)Nc2ccc3nc(C)sc3c2)cc1
InChIKey: PAOBIEDEOYFDOP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.4, ALogP 3.82, HBA 5, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): CCn1c(C)nc2cc(C(N)=O)ccc21
InChIKey: BDFKILCKIHZXQF-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 203.25, ALogP 1.46, HBA 3, HBD 1, PSA 60.91, QED 0.8
Compound (SMILES): O=c1c(Cc2c(F)cccc2Cl)c(O)ccn1CCc1c[nH]c2ccccc12
InChIKey: WVXBCWGSQQPBGC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.85, ALogP 4.66, HBA 3, HBD 2, PSA 58.02, QED 0.52
Compound (SMILES): COc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1
InChIKey: SVDLNXUUCNUOAJ-KEBSVHQNSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.56, ALogP 2.77, HBA 9, HBD 1, PSA 130.71, QED 0.45
Compound (SMILES): c1ccc(Cn2nnnc2C(c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: HYERSUVLJHMFMW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.6, ALogP 4.24, HBA 8, HBD 0, PSA 62.97, QED 0.37
Compound (SMILES): CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCN(C)C3
InChIKey: IIICXVINTTYMIX-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 399.54, ALogP 3.44, HBA 7, HBD 0, PSA 55.2, QED 0.37
Compound (SMILES): Cc1cc(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc(C)c1Cl
InChIKey: MODPUOQDWPSKGD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.97, ALogP 4.77, HBA 6, HBD 2, PSA 110.53, QED 0.51
Compound (SMILES): CC(CCc1ccco1)NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIKey: LQANTUFIIQGLOX-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 380.49, ALogP 4.32, HBA 3, HBD 1, PSA 62.55, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O
InChIKey: XEYLXLPCHWVQBK-UNOMPAQXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.51, ALogP 3.71, HBA 9, HBD 2, PSA 120.39, QED 0.29
Compound (SMILES): N#Cc1ccccc1NC(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1
InChIKey: QBOLASORVWGADA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 397.26, ALogP 5.7, HBA 3, HBD 1, PSA 62.12, QED 0.6
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)CN(C)C(=O)N3)c1
InChIKey: DEZUFYGDHPJGOZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.31, ALogP 2.3, HBA 4, HBD 2, PSA 82.53, QED 0.83
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCC(C(N)=O)CC2)cc1
InChIKey: JYIZFHJLKVGCNE-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 381.5, ALogP 1.03, HBA 4, HBD 2, PSA 109.57, QED 0.73
Compound (SMILES): Nc1n[nH]c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n1
InChIKey: VFYUIQRWYIRJRQ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 355.42, ALogP 2.7, HBA 6, HBD 3, PSA 105.92, QED 0.56
Compound (SMILES): CC(=O)C(C(C)=O)=C(N)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: QMVZIYAOAUYUEW-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 377.49, ALogP 2.74, HBA 5, HBD 1, PSA 66.64, QED 0.48
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)c3cccs3)s2)cc1
InChIKey: FDHSVWMNHLNYSI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.42, ALogP 3.45, HBA 6, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(COCC(=O)O)oc2cc1O
InChIKey: ZHQOPCRBZJDVJM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.41, ALogP 3.22, HBA 7, HBD 2, PSA 114.79, QED 0.5
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CN1CCN(c2ccccn2)CC1
InChIKey: ALSNWIVWTGYOCE-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 389.3, ALogP 2.91, HBA 4, HBD 1, PSA 48.47, QED 0.87
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(O)nn2)s1
InChIKey: UPTWMHNXWYNWIE-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 478.98, ALogP 3.66, HBA 7, HBD 2, PSA 112.49, QED 0.58
Compound (SMILES): CSc1nc(Oc2cccc(C(F)(F)F)c2)cc(C(F)(F)F)n1
InChIKey: DHBQHCDOZUWPSZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.28, ALogP 5.03, HBA 4, HBD 0, PSA 35.01, QED 0.44
Compound (SMILES): CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NC4CCCC4)n3C)cs2)cc1
InChIKey: AEVDRZDDTJFCPO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 472.64, ALogP 4.16, HBA 9, HBD 2, PSA 93.96, QED 0.43
Compound (SMILES): Fc1ccc(Cn2nnnc2CN2CCN(C3CCCC3)CC2)cc1
InChIKey: NUVIKTFIUDCSBH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 344.44, ALogP 1.92, HBA 6, HBD 0, PSA 50.08, QED 0.83
Compound (SMILES): N#CC1(c2ccc(NC(=O)c3ccccc3)cc2)CCCC1
InChIKey: ZBJUPKBJHWBBGX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.37, ALogP 4.27, HBA 2, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): Brc1ccc(-c2nnc(-c3ccccc3Br)o2)cc1
InChIKey: VYCFOVWEBMKFIY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.04, ALogP 4.93, HBA 3, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): Br.Cn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21
InChIKey: YGKXKJBNCNUBEB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 350.24, ALogP 3.17, HBA 5, HBD 1, PSA 50.78, QED 0.73
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NCc1ccco1
InChIKey: FOVCLSNJVDVHKL-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 389.48, ALogP 4.75, HBA 4, HBD 2, PSA 70.92, QED 0.45
Compound (SMILES): CCC(C)c1ccc(NC(S)=NC(C)C2CCCO2)cc1
InChIKey: VZNJKBBAYIQBMP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 306.48, ALogP 4.47, HBA 2, HBD 2, PSA 33.62, QED 0.48
Compound (SMILES): COc1ccc(CC(=O)NCc2ccc(-n3cccc3)cc2)cc1OC
InChIKey: HOQJADFIIFNPLK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 3.35, HBA 4, HBD 1, PSA 52.49, QED 0.71
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/NCCN3CCNCC3)C(=O)NC2=S)c1
InChIKey: OFEVPIBEWWMVKX-NTCAYCPXSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.48, ALogP 0.12, HBA 6, HBD 3, PSA 76.71, QED 0.29
Compound (SMILES): Nc1ccc(-c2nc3ccc(N)cc3s2)cc1
InChIKey: AQBLHXAPPAUPCH-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 241.32, ALogP 3.13, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): CSCCC(NC(=O)c1ccco1)C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: XJYAAGHHUDWICK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.5, ALogP 3.45, HBA 4, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): Cc1cccc(CCNc2nc3ccccc3n3nnnc23)c1
InChIKey: OCTZEJNLAQCHGA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.36, ALogP 2.64, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc3ccccn23)cc1
InChIKey: KKCCVXPLOANSMU-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 391.48, ALogP 0.83, HBA 7, HBD 2, PSA 119.45, QED 0.58
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(NCCN(C)C)c2ccccc2)sc2c1CCCC2
InChIKey: DJFIQLKIRFLHOF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 429.59, ALogP 3.63, HBA 6, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1snnc1-c1ccccc1
InChIKey: SPSPOWPZVGSPNH-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 331.78, ALogP 3.82, HBA 5, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): CCOc1c(OC(C)=O)ccc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)c1[N+](=O)[O-]
InChIKey: KQMWGMYCERRTFP-FMIVXFBMSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.42, ALogP 4.56, HBA 8, HBD 0, PSA 117.86, QED 0.23
Compound (SMILES): CCOc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)cc2c1
InChIKey: YYRIJWMJGYFVFV-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 485.63, ALogP 4.46, HBA 6, HBD 1, PSA 88.6, QED 0.47
Compound (SMILES): c1csc(-c2nnsc2-c2nc3ccccc3[nH]2)c1
InChIKey: XSGUPXLAJNUKTB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.37, ALogP 3.81, HBA 5, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1cccc2cccnc12
InChIKey: WZQRISQUPJKGGA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.39, ALogP 3.38, HBA 5, HBD 1, PSA 85.36, QED 0.51
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1SC(C)CC
InChIKey: SCGHESGLLLZSHP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.43, ALogP 3.3, HBA 6, HBD 0, PSA 61.19, QED 0.6
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)OCCCCN1C(=O)c2ccccc2C1=O
InChIKey: FKGVSVYKOBGZRG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.41, ALogP 2.02, HBA 7, HBD 0, PSA 98.57, QED 0.34
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NC1C=CS(=O)(=O)C1
InChIKey: KJRNDMHZWDGEQZ-QPEQYQDCSA-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 428.94, ALogP 1.97, HBA 6, HBD 1, PSA 83.55, QED 0.58
Compound (SMILES): O=C(NCCc1ccccn1)c1ccc(OC(F)F)cc1
InChIKey: MLAOUTBTCZMDDN-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 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 292.29, ALogP 2.66, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(OC)cc1
InChIKey: JBXNYDWRNQFTOA-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 368.39, ALogP 2.55, HBA 6, HBD 1, PSA 88.96, QED 0.79
Compound (SMILES): O=C(O)c1cc2c(ccc3ccccc32)o1
InChIKey: QVRZMUFOHNANGY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 212.2, ALogP 3.28, HBA 2, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): CC(C)OC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: JOKVQEDXDIYWLT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.33, ALogP 2.69, HBA 8, HBD 0, PSA 108.36, QED 0.35
Compound (SMILES): Cc1cccc(C(=O)NCC2CCN(C(=O)c3cccc(C)c3)CC2)c1
InChIKey: DQOHYMYVYYXKCD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 350.46, ALogP 3.59, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Cc1cccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)c1
InChIKey: VZDDORRTNBZBBM-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 364.79, ALogP 3.61, HBA 5, HBD 1, PSA 83.09, QED 0.72
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(C)nn2-c2ccccc2)c1
InChIKey: HQQPMQDKHQDOIY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.38, ALogP 3.45, HBA 5, HBD 1, PSA 65.38, QED 0.77
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c1
InChIKey: KDUVOFHYVVPNLY-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 423.49, ALogP 2.35, HBA 7, HBD 1, PSA 110.97, QED 0.76
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)OCc1ccccc1F
InChIKey: OINSFFBJMAWIPI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.3, ALogP 2.35, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1
InChIKey: PECVTSDTSAXAPF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.48, ALogP 3.15, HBA 6, HBD 1, PSA 81.7, QED 0.56
Compound (SMILES): Cc1nc(NC(=O)Nc2ccc(Cl)cc2)sc1C
InChIKey: CTALCSJNAZILLT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.77, ALogP 4.06, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC2CCN(C)CC2)c2ccc(Cl)c(C)c2n1
InChIKey: QFEMSYSDJIMCLE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 423.94, ALogP 4.7, HBA 4, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)N1CCC(c2nc(O)c3nnn(Cc4ccco4)c3n2)CC1
InChIKey: HHHVTURQCNOIJO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.32, ALogP 3.89, HBA 8, HBD 1, PSA 110.17, QED 0.48
Compound (SMILES): COc1ccc(-n2c(C)c(C(C)=O)c3cc(O)ccc32)cc1
InChIKey: ZBYOXWZXVBQBBZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 295.34, ALogP 3.86, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): Cc1c(C(=O)N(C)C)c2cc(Cl)ccc2n1O
InChIKey: VMSKOAGXQIHPAV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.7, ALogP 2.54, HBA 3, HBD 1, PSA 45.47, QED 0.79
Compound (SMILES): O=C1CCCC/C1=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: UZLRUAWYBPPWPB-SEYXRHQNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.42, ALogP 2.72, HBA 6, HBD 2, PSA 101.05, QED 0.8
Compound (SMILES): O=C(/C=C/c1cccs1)c1cc(Br)ccc1OC(=O)N1CCOCC1
InChIKey: AFXMPUQPBNHIHU-SNAWJCMRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.3, ALogP 4.24, HBA 5, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): COc1ccc(-c2[nH]nc(C)c2-c2ccc(Cl)cc2)c(O)c1OC
InChIKey: KLTARYXREWEAKN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.8, ALogP 4.43, HBA 4, HBD 2, PSA 67.37, QED 0.73
Compound (SMILES): CNc1ccccc1C(C)(C)c1cc(-c2ccco2)[nH]n1
InChIKey: UAWKPSCIJRJUMP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.36, ALogP 4.04, HBA 3, HBD 2, PSA 53.85, QED 0.76
Compound (SMILES): O=c1cnc2ccccc2n1Cc1ccc(Br)cc1
InChIKey: NJCOXWYTDFTBPC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.17, ALogP 3.21, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O
InChIKey: KAGBWWSMKNHSSE-HERUPUMHSA-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 618.39, ALogP -1.39, HBA 8, HBD 6, PSA 247.16, QED 0.05
Compound (SMILES): COc1ccc(CCNC(=O)Cc2ccc3c(c2)OCO3)cc1OC
InChIKey: RPDXVMBCIRAVCV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.38, ALogP 2.33, HBA 5, HBD 1, PSA 66.02, QED 0.84
Compound (SMILES): CCc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1
InChIKey: YGXWXNIXGWPINU-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 312.37, ALogP 2.51, HBA 3, HBD 1, PSA 62.55, QED 0.92
Compound (SMILES): S=C(Nc1ccc2nsnc2c1)N1CCCCCC1
InChIKey: XRMAAVNEDRGJKQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.43, ALogP 3.26, HBA 4, HBD 1, PSA 41.05, QED 0.82
Compound (SMILES): O=S(=O)(NCc1cccnc1)c1ccc(Cl)s1
InChIKey: LXMTXTWDKWLXOJ-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 288.78, ALogP 2.28, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(=O)c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2
InChIKey: KEOHSZCHSVGGCN-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 402.44, ALogP 3.15, HBA 7, HBD 0, PSA 72.45, QED 0.68
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NC2CCCCC2O)cc1
InChIKey: BNGDWMKTNLFHLZ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.52, ALogP 2.69, HBA 4, HBD 2, PSA 86.71, QED 0.78
Compound (SMILES): COC(=O)C1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1
InChIKey: JTJAOIDOXYXFDM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.52, ALogP 4.73, HBA 6, HBD 0, PSA 60.5, QED 0.41
Compound (SMILES): CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)CC1
InChIKey: AZEIHPLUTGPGQX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.56, ALogP 2.6, HBA 10, HBD 0, PSA 91.09, QED 0.43
Compound (SMILES): CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(Cl)cc5Cl)[C@@H]34)[C@@H]2C1=O
InChIKey: JCFYTADPSAYBSU-SSMNLRGMSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.22, ALogP 2.59, HBA 4, HBD 0, PSA 58.97, QED 0.72
Compound (SMILES): COc1cc(OC)cc(-c2nn[nH]n2)c1
InChIKey: HBLRYIWISYSEGI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 206.21, ALogP 0.88, HBA 5, HBD 1, PSA 72.92, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3cc(Cl)c[nH]c-3n2)c(C)c1
InChIKey: FOOXHKDCXURTBL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.84, ALogP 3.91, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): NC1=C(c2ccccc2)C(=O)CN1c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: VASPASPSRRFBIT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 473.48, ALogP 4.22, HBA 5, HBD 2, PSA 92.5, QED 0.58
Compound (SMILES): COc1ccc(CCN2C(=O)NC(=O)/C(=C\NNC(=O)c3ccncc3)C2=O)cc1OC
InChIKey: MVNAAMGYLJHVMU-NTCAYCPXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 439.43, ALogP 0.54, HBA 8, HBD 3, PSA 138.96, QED 0.31
Compound (SMILES): Cc1cccc(C2C3=C(O)c4ccccc4C3=Nc3nn(-c4ccccc4)c(O)c32)c1
InChIKey: SNQAHNHNIPJPTK-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 405.46, ALogP 5.44, HBA 5, HBD 2, PSA 70.64, QED 0.47
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1
InChIKey: SLMFSRZJUJJJEA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 412.46, ALogP 0.98, HBA 7, HBD 0, PSA 102.45, QED 0.64
Compound (SMILES): CC1CCc2c(sc3nc(C4CC4)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1
InChIKey: HOAOSWAQLFNQLE-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 = 3839 nM (pChEMBL 5.420000076293945)
Descriptors: MW 422.55, ALogP 4.25, HBA 6, HBD 0, PSA 62.47, QED 0.63
Compound (SMILES): C#CCOc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIKey: UKEUVKWLWUFVAF-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 254.28, ALogP 2.68, HBA 3, HBD 0, PSA 39.44, QED 0.61
Compound (SMILES): Cc1ccc(OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c([N+](=O)[O-])n1
InChIKey: XXLYGCLVXNLVGO-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 365.39, ALogP 3.97, HBA 6, HBD 0, PSA 87.26, QED 0.37
Compound (SMILES): O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1
InChIKey: MADXKCIHZBHUCN-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.19, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)OCC(=O)NC2CC2)ccc1Cl
InChIKey: RTYIFJYYEXBFDY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.77, ALogP 0.42, HBA 5, HBD 2, PSA 115.56, QED 0.76
Compound (SMILES): CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCCC(C)C3)cc21
InChIKey: JKWDDYNDFFBWCZ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.43, ALogP 1.85, HBA 4, HBD 0, PSA 66.92, QED 0.83
Compound (SMILES): CN(CC1COc2ccccc2O1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: JFOVNJQCUHRYOI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.44, ALogP 3.97, HBA 6, HBD 0, PSA 60.37, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3OC)no2)cc1OC
InChIKey: IDGKROPBCDYPCE-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 312.33, ALogP 3.43, HBA 6, HBD 0, PSA 66.61, QED 0.72
Compound (SMILES): COc1ccc(-n2nc([N+](=O)[O-])c(NCc3ccco3)[n+]2[O-])cc1
InChIKey: ARDPSGVCUMZREZ-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 331.29, ALogP 1.63, HBA 8, HBD 1, PSA 122.3, QED 0.32
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)cc1
InChIKey: VCAZRLLLJJVNTD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.46, ALogP 3.47, HBA 5, HBD 1, PSA 85.61, QED 0.61
Compound (SMILES): Cc1cccc(C(=O)NC(CC(=O)O)c2ccc(OC3CCCC3)cc2)c1[N+](=O)[O-]
InChIKey: KSPNMOPONVIHLY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.44, ALogP 4.17, HBA 5, HBD 2, PSA 118.77, QED 0.5
Compound (SMILES): CCCCc1nc2n[nH]c(N)c2c2c1CSC(C)(C)C2
InChIKey: MPWCUTPIYOWTII-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.44, ALogP 3.45, HBA 4, HBD 2, PSA 67.59, QED 0.91
Compound (SMILES): CN(NS(=O)(=O)c1ccc(F)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: XKDSPMYCTHPOHS-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 383.75, ALogP 3.22, HBA 4, HBD 1, PSA 62.3, QED 0.65