lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C(=C(/O)c1ccco1)c1nc2ccccc2[nH]1
InChIKey: CJUOVOSFUZHXRW-LCYFTJDESA-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 251.25, ALogP 3.11, HBA 4, HBD 2, PSA 85.84, QED 0.54
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COc1ccccc1
InChIKey: URBCCRQWKDBWFY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 265.31, ALogP 3.74, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): CCOc1ccc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)cc1
InChIKey: OKOFZZBMDCWCAX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.85, ALogP 4.9, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): FC(F)(F)c1nnc(N2CCN(c3ccc(Cl)cc3)CC2)s1
InChIKey: RGWYTZKOFMAUAU-UHFFFAOYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 348.78, ALogP 3.54, HBA 5, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): COc1ccccc1-c1ccc(=O)n(CC(=O)NC2CCc3ccccc32)n1
InChIKey: DFMBDJILJBSEOV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.43, ALogP 2.72, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): Cc1c(C)n(C)c2ccc([N+](=O)[O-])cc12
InChIKey: SPGFLBYNOCFQGL-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 204.23, ALogP 2.7, HBA 3, HBD 0, PSA 48.07, QED 0.53
Compound (SMILES): CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4cc(OC)c(OC)c(OC)c4)cc3N)cc2c1C
InChIKey: YPIRBKINHZUVCZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 515.54, ALogP 3.63, HBA 11, HBD 1, PSA 145.11, QED 0.35
Compound (SMILES): Cc1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1
InChIKey: ICVUBHLWKLCOEP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.93, ALogP 4.72, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): CCCc1cc2c(cc1NC(=O)c1ccccc1C)OCO2
InChIKey: NZURDJWFOKUAKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 297.35, ALogP 3.93, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): Cc1ccc(N(NC(=O)C(O)(c2ccccc2)c2ccccc2)C(=O)CCl)cc1
InChIKey: UUKQACYZIYDMIY-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 408.89, ALogP 3.53, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): Cc1[nH]c2ccccc2c1C(C[N+](=O)[O-])c1ccco1
InChIKey: CFGJVNORMJDLID-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 270.29, ALogP 3.48, HBA 3, HBD 1, PSA 72.07, QED 0.58
Compound (SMILES): CCOc1cc(CN2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)ccc1O
InChIKey: BIAXDIHWWIGRNN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.43, ALogP 4.9, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): Cl.O=C(O)c1ccc(CNCc2cccc(Cl)c2Cl)cc1
InChIKey: VZGWILRUYWHWNN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.18, ALogP 3.98, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CN(CC(=O)Nc1ccc(F)cc1)C(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: SAMLCHBBRAFFGW-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 383.42, ALogP 2.27, HBA 3, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): COc1cccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1
InChIKey: PFIGCXLRAWKJBQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.83, ALogP 3.4, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CCC(=O)Nc1nc(C)c(C(=O)N2CCCCC2)s1
InChIKey: QXYOPOBEQNQGPJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.38, ALogP 2.43, HBA 4, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2cccc(OC)c2)c1C
InChIKey: JXVDZIZVOJRPHW-WOJGMQOQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.46, ALogP 3.61, HBA 6, HBD 1, PSA 93.35, QED 0.42
Compound (SMILES): O=C(Nc1ccncc1)C1(c2ccccc2)CCCC1
InChIKey: RXJJXWRZJDQNAJ-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 266.34, ALogP 3.53, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: RYLILBGBPXXZDE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 426.52, ALogP 1.19, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1
InChIKey: LIHUZHVUFUNENZ-LUWJBUJKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 566.7, ALogP 5.38, HBA 5, HBD 2, PSA 114.09, QED 0.3
Compound (SMILES): COc1ccc(C(=O)NC(=O)COC(=O)C2COc3ccccc3O2)cc1
InChIKey: VJLSBLKTMJLFCE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.35, ALogP 1.33, HBA 7, HBD 1, PSA 100.16, QED 0.79
Compound (SMILES): NC(=O)COc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: XTVNYVWMSJMVGI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.29, ALogP 2.32, HBA 4, HBD 1, PSA 82.53, QED 0.8
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccc(F)cc1
InChIKey: VUQKOJNPWJBCBA-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 433.48, ALogP 4.53, HBA 5, HBD 0, PSA 56.47, QED 0.4
Compound (SMILES): COCCn1nnnc1C(c1ccc(OC)c(OC)c1)N1CCc2ccccc21
InChIKey: VNXRYQGUOXLTPJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.46, ALogP 2.49, HBA 8, HBD 0, PSA 74.53, QED 0.58
Compound (SMILES): COC(=O)c1sc2nc(SCc3ccccc3C)n(N)c(=O)c2c1C
InChIKey: GCYNSTIQWLSYFZ-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 375.48, ALogP 2.87, HBA 8, HBD 1, PSA 87.21, QED 0.33
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccccc2-c2ccccc2)o1
InChIKey: CQLQTMCWHVZRCO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.34, ALogP 4.21, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIKey: GXGGKRHOVUZRQG-JQIJEIRASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.45, ALogP 3.84, HBA 6, HBD 0, PSA 96.43, QED 0.57
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3ccco3)s2)c1
InChIKey: YOZFGLKKWRCSRB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 301.33, ALogP 3.06, HBA 6, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): O=C1/C(=C/c2ccncc2)SC(=S)N1C1CCCCC1
InChIKey: JUAACAAMVYLDQS-RAXLEYEMSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 304.44, ALogP 3.62, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): Cc1ccccc1Cn1cc(S(=O)(=O)CC(=O)N2CCCCC2)c2ccccc21
InChIKey: ZJMFZQMDKZNHDK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.54, ALogP 3.78, HBA 4, HBD 0, PSA 59.38, QED 0.64
Compound (SMILES): NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2
InChIKey: AXSCQPOFAKFXEH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.34, ALogP 2.15, HBA 4, HBD 1, PSA 82.28, QED 0.69
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(C)CC1
InChIKey: JHZOKVZKWFPQCW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.35, ALogP 1.43, HBA 3, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): CCOc1nc(NCCO)nc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: DEJNNAROGRRGFG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.31, ALogP 1.33, HBA 9, HBD 3, PSA 135.33, QED 0.49
Compound (SMILES): CC(C)(COCC1CO1)COCC1CO1
InChIKey: KUAUJXBLDYVELT-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 216.28, ALogP 0.84, HBA 4, HBD 0, PSA 43.52, QED 0.56
Compound (SMILES): CCc1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1
InChIKey: OMTUPVXTYHBRFF-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 337.4, ALogP 3.98, HBA 5, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): C/C(NN1CCCCCC1)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
InChIKey: FEDPSLICFOUGTJ-JQIJEIRASA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 356.43, ALogP 2.23, HBA 5, HBD 2, PSA 81.75, QED 0.64
Compound (SMILES): CCCN(CCC)C(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccc(OC)cc1
InChIKey: SKGADZYZDPINCO-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 428.56, ALogP 3.41, HBA 8, HBD 1, PSA 99.16, QED 0.41
Compound (SMILES): O=C(CCCCCNc1nc(S)nc2ccccc12)NCc1ccccc1Cl
InChIKey: GUOYPKKMJAOWHT-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 414.96, ALogP 4.86, HBA 5, HBD 3, PSA 66.91, QED 0.27
Compound (SMILES): c1ccc(Cc2nnc(Sc3ccccc3)c3ccccc23)cc1
InChIKey: PFCZWSUYQWSCDQ-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 328.44, ALogP 5.37, HBA 3, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): CCOC(=O)CSc1n[nH]c(NC(=O)c2cccc(C)c2)n1
InChIKey: CSZFJKLNCKEZQL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.37, ALogP 2.02, HBA 6, HBD 2, PSA 96.97, QED 0.62
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1
InChIKey: HSZHUJJVMHIWFB-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 469.52, ALogP 4.13, HBA 6, HBD 1, PSA 118.85, QED 0.39
Compound (SMILES): Cc1ccc2cc(/C=C(\C#N)C(N)=O)c(N3CCCCC3)nc2c1
InChIKey: AAISUDVSXFOHOW-LFIBNONCSA-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 320.4, ALogP 2.93, HBA 4, HBD 1, PSA 83.01, QED 0.7
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCCO2)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: VXQXZJOVTNWPRZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.49, ALogP 3.93, HBA 7, HBD 1, PSA 89.47, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(CO)o2)cc1N
InChIKey: MFISSPNBPYMOEQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 219.24, ALogP 2.03, HBA 4, HBD 2, PSA 68.62, QED 0.77
Compound (SMILES): CCn1c(-c2ccccc2Cl)nn(CC(=O)Nc2ccc(OC)cc2)c1=S
InChIKey: ZBCZNUFYQXRIOP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 402.91, ALogP 4.4, HBA 6, HBD 1, PSA 61.08, QED 0.62
Compound (SMILES): COC(=O)/C=C/c1ccc(OC(=O)OC)c(OC(=O)OC)c1
InChIKey: QEWUDAKCWIEESB-FNORWQNLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.26, ALogP 2.16, HBA 8, HBD 0, PSA 97.36, QED 0.36
Compound (SMILES): CCn1c2ccccc2c2nnc(SCc3ccc(C(=O)OC)o3)nc21
InChIKey: DTHZZOGDKUZVBT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.42, ALogP 3.67, HBA 8, HBD 0, PSA 83.04, QED 0.39
Compound (SMILES): CCc1cc2ccc(OC)cc2nc1SCC(=O)NNC(=O)c1ccco1
InChIKey: WHCXODUYXLVMBF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.45, ALogP 2.95, HBA 6, HBD 2, PSA 93.46, QED 0.5
Compound (SMILES): CC(C)NC(=O)c1cc2cc(Br)ccc2oc1=O
InChIKey: UVCKURUCWKNDIH-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 310.15, ALogP 2.69, HBA 3, HBD 1, PSA 59.31, QED 0.87
Compound (SMILES): CCCCSc1nnc(-c2cc3c(C(F)(F)F)nn(C)c3s2)n1C
InChIKey: RVAPNDUMNSVSIW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.45, ALogP 4.34, HBA 7, HBD 0, PSA 48.53, QED 0.49
Compound (SMILES): CC1CCCCN1C(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: PEZYJNJGAPZDOZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.41, ALogP 2.92, HBA 5, HBD 0, PSA 54.68, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)cc1
InChIKey: MGZWLXSSVYYBCV-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 396.49, ALogP 5.17, HBA 4, HBD 1, PSA 51.1, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C
InChIKey: SEJKSPOOICXSOL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.84, ALogP 3.14, HBA 3, HBD 3, PSA 87.3, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2c([N+](=O)[O-])c(C(C)(C)C)nn2C)c(C)c1
InChIKey: XVKWBHGDBJHQOA-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 330.39, ALogP 3.49, HBA 5, HBD 1, PSA 90.06, QED 0.69
Compound (SMILES): Cc1nc(NCCOc2ccccc2)sc1C(=O)Nc1ccccc1
InChIKey: SEILTDALSZQKBP-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 353.45, ALogP 4.19, HBA 5, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: FHOWSMLIXXNDHX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.44, ALogP 2.42, HBA 4, HBD 0, PSA 49.85, QED 0.86
Compound (SMILES): O=C(O)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O
InChIKey: NSTLWHSMPLBQQH-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 397.36, ALogP 2.45, HBA 6, HBD 1, PSA 118.05, QED 0.67
Compound (SMILES): Oc1c2nc3ccc(Br)cc3c-2ncn1Cc1ccncc1
InChIKey: YPBOYVASGIJXNR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 355.2, ALogP 3.45, HBA 5, HBD 1, PSA 63.83, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2C#N)cc1
InChIKey: SJEAINZRCVVYIF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.4, ALogP 2.38, HBA 4, HBD 2, PSA 85.23, QED 0.85
Compound (SMILES): CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccccc23)CC(c2ccccc2)CC1=O
InChIKey: PIMXPLHXYJVPML-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 414.55, ALogP 5.38, HBA 3, HBD 2, PSA 61.96, QED 0.49
Compound (SMILES): Cc1cc(N)c(NC2=CC(=O)CC(C)(C)C2)cc1C
InChIKey: YMFIYBFATICNAE-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 258.36, ALogP 3.57, HBA 3, HBD 2, PSA 55.12, QED 0.8
Compound (SMILES): CC(=O)OCC#CCSc1nc2ccccc2n1C
InChIKey: GLZKLUVUZDSCHS-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 274.35, ALogP 2.23, HBA 5, HBD 0, PSA 44.12, QED 0.49
Compound (SMILES): CCN1CCN(c2nc(C)c3c(n2)CCCC3=O)CC1
InChIKey: GIHOYPTUOGHSHT-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. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 274.37, ALogP 1.45, HBA 5, HBD 0, PSA 49.33, QED 0.82
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)s2)csc1N
InChIKey: OCXFDSDTIGSDOV-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.38, ALogP 3.54, HBA 5, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): CCN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1cccc2ccccc12
InChIKey: WATNGZSJWREJMC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.42, ALogP 1.53, HBA 7, HBD 1, PSA 90.33, QED 0.69
Compound (SMILES): COc1cc(Nc2c3ccccc3nc3ccccc23)cc(OC)c1OC
InChIKey: USPZQLNIMWQTEE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.41, ALogP 5.16, HBA 5, HBD 1, PSA 52.61, QED 0.5
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: JBWCCPPNZATTAP-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 418.52, ALogP 2.94, HBA 5, HBD 2, PSA 93.73, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2N2CCCCC2)cc1
InChIKey: SGNGAAAZVBXVGM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.48, ALogP 3.83, HBA 4, HBD 0, PSA 50.27, QED 0.85
Compound (SMILES): CCOc1ccc2nc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)sc2c1
InChIKey: DNFMQZJQIIZGMY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 399.47, ALogP 3.78, HBA 6, HBD 1, PSA 84.67, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)ccc1Cl
InChIKey: XZKWGPFWKSZOJA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 449.88, ALogP 2.94, HBA 7, HBD 1, PSA 127.44, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1COc1ccccc1Cl
InChIKey: JCXZPOKVGCJMCQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): COc1ccc(OC)c(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)c1
InChIKey: MSEGSKYCXNBBCW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.48, ALogP 3.31, HBA 6, HBD 0, PSA 72.22, QED 0.58
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3cccnc3n2CC)cc1
InChIKey: MBMXKPIMFYUDLP-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.45, ALogP 3.58, HBA 6, HBD 1, PSA 69.04, QED 0.66
Compound (SMILES): Cc1ccc(CCNC(=O)Cn2cccc2)cc1
InChIKey: GSQMGMGFFHBSBE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 242.32, ALogP 2.16, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): O=C(CSc1ccc2c(c1)OCCO2)NCCc1ccc(Cl)cc1Cl
InChIKey: BMIWNNPUUWTWJJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.31, ALogP 4.22, HBA 4, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: QMEDCVHXKLSJFO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 363.4, ALogP 2.36, HBA 5, HBD 3, PSA 105.76, QED 0.76
Compound (SMILES): CCn1c(Cc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: YHRBUEORUCZJRZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.44, ALogP 3.77, HBA 7, HBD 0, PSA 90.92, QED 0.25
Compound (SMILES): COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: CIQIYXIIQJHBQA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 508.57, ALogP 4.76, HBA 7, HBD 1, PSA 99.47, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCCC(C(=O)NCc2ccco2)C1
InChIKey: OJALGCRYGRRSHQ-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.35, ALogP 0.57, HBA 4, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(F)cc3)n2)c1
InChIKey: OSHMKMYQYWGHJY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.39, ALogP 4.22, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): Cc1nc(NC(=O)C2CCCCC2)sc1C
InChIKey: ONHVSTCBBDWPOI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 238.36, ALogP 3.28, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)o1
InChIKey: HHHKLXMFVXBOOO-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 262.33, ALogP 3.18, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)c3ccc(O)c(O)c3)CC2)cc1
InChIKey: NEWGYHZWONDJLW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.46, ALogP 1.3, HBA 7, HBD 2, PSA 107.38, QED 0.55
Compound (SMILES): COc1ccccc1OCCC(=O)OCCN1C(=O)c2ccccc2C1=O
InChIKey: SZNJERQQXRAOJL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.37, ALogP 2.3, HBA 6, HBD 0, PSA 82.14, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCCC3)cc2)cc1OC
InChIKey: ATGPVACHBUWWSU-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 418.52, ALogP 3.16, HBA 5, HBD 0, PSA 76.15, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(c3oc(COc4ccccc4Cl)nc3C#N)CC2)cc1
InChIKey: UXCJRWKSACWOHQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.89, ALogP 4.11, HBA 7, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): O=C(O)CCn1c(=O)sc2ccccc21
InChIKey: MNJIHLQXWFMJRV-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 223.25, ALogP 1.54, HBA 4, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): Nc1c(-c2ccsc2)cnn1-c1nc(-c2ccccc2)c(CC(=O)O)s1
InChIKey: FEPOQBJSQBMFJH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.47, ALogP 3.93, HBA 7, HBD 2, PSA 94.03, QED 0.55
Compound (SMILES): COc1ccc(CCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: GCLMKUCZULEDFF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 390.46, ALogP 3.2, HBA 6, HBD 1, PSA 90.7, QED 0.49
Compound (SMILES): Cc1ccc(N(c2ncnc(N)c2[N+](=O)[O-])C2CCCCC2)cc1
InChIKey: PEFBDWNRLGOSPE-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 3.75, HBA 6, HBD 1, PSA 98.18, QED 0.68
Compound (SMILES): Cc1cc(Cl)ccc1N(CC(=O)N=Nc1c(O)[nH]c2ccccc12)S(C)(=O)=O
InChIKey: UZPHYIOOBYGWLR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.88, ALogP 3.91, HBA 5, HBD 2, PSA 115.19, QED 0.61
Compound (SMILES): Oc1c(Cl)cc(CN2CCCCC2)c2cccnc12
InChIKey: ULERRWVRHLPJJX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.77, ALogP 3.58, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): CCCc1cc(=O)oc2c(C)c(OCC(=O)NCc3ccccn3)ccc12
InChIKey: SKFJYFSKHPIBHW-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 366.42, ALogP 3.14, HBA 5, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: CHFXMWMPUJEPDT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.52, ALogP 2.57, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccccc1-c1ccccc1
InChIKey: XWVSXGWHZOIQKB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.26, ALogP 5.38, HBA 2, HBD 1, PSA 38.33, QED 0.66