lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCOC1(c2ccccc2)OC(=O)c2ccccc21
InChIKey: VHHYLAUSECTKQH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.39, ALogP 4.66, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2c(Cl)cccc2Cl)s1.[Cl-]
InChIKey: KBXCXZPEWXNDPN-UHFFFAOYSA-M
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 443.38, ALogP 6.45, HBA 4, HBD 1, PSA 38.03, QED 0.36
Compound (SMILES): Cc1ccc(-c2noc(CN(C)C(=O)Nc3ccc(F)cc3)n2)cc1
InChIKey: YSUCLTPKNGAOLI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.36, ALogP 3.85, HBA 4, HBD 1, PSA 71.26, QED 0.78
Compound (SMILES): CCn1c(SC/C=C/c2ccccc2)nnc1-c1cccs1
InChIKey: IZQCUSZHWGJNOQ-UXBLZVDNSA-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 327.48, ALogP 4.83, HBA 5, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1cc(OC)c(OC)c(OC)c1
InChIKey: VPIIJRBMSUGAMM-ODLFYWEKSA-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 437.49, ALogP 3.89, HBA 6, HBD 0, PSA 74.3, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1-c1csc(N)n1
InChIKey: AGQWSHSVUYUBQR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.72, ALogP 3.05, HBA 4, HBD 1, PSA 48.14, QED 0.88
Compound (SMILES): Nc1ccc(O)c([N+](=O)[O-])c1
InChIKey: WHODQVWERNSQEO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 154.12, ALogP 0.88, HBA 4, HBD 2, PSA 89.39, QED 0.27
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: XBOJMUOFTQRKOH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.49, ALogP 3.51, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1ccc(-c2nnc(S)n2-c2ccc(C)cc2)cc1
InChIKey: XSCGKIDMJUFUJZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 3.54, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CC(=O)NCCC(C)C)C2=O)cc1OC
InChIKey: CAFQKRDDTJVEGM-MHWRWJLKSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 392.48, ALogP 2.9, HBA 6, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCN(Cc2ccc(F)cc2)CC1
InChIKey: YREQRKWWHCQMHY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.37, ALogP 3.04, HBA 4, HBD 1, PSA 41.93, QED 0.94
Compound (SMILES): CC(C)(C)CC(=O)Nc1nn[nH]n1
InChIKey: IMDKJWGJNJLEEA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 183.22, ALogP 0.57, HBA 4, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1ccccc1
InChIKey: YLOKWKMPODCMBQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 280.37, ALogP 3.93, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCc1cc(-c2[nH]ncc2-c2ccc(OC)cc2)c(O)cc1O
InChIKey: FZEBHPGETBDBRI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4341 nM (pChEMBL 5.360000133514404)
Descriptors: MW 310.35, ALogP 3.73, HBA 4, HBD 3, PSA 78.37, QED 0.69
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)n1
InChIKey: HGIOHVCLLQYRJR-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 484.56, ALogP 3.12, HBA 11, HBD 1, PSA 121.12, QED 0.22
Compound (SMILES): CN(C)Cc1nc(O)c2c(n1)-c1ccccc1CC21CCCCC1
InChIKey: WZMANQMGHXGGLB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.44, ALogP 3.67, HBA 4, HBD 1, PSA 49.25, QED 0.92
Compound (SMILES): C=CCN1C=C2C(=O)C(C)(OC(=O)c3cccs3)C(=O)C=C2C=C1CCCC(=O)OC
InChIKey: ZYUYHVPBYBVHFD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.51, ALogP 3.35, HBA 8, HBD 0, PSA 89.98, QED 0.35
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)c1cc2ccc3cccnc3c2[nH]1
InChIKey: MXHLHQJUULUWDO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.82, ALogP 4.94, HBA 3, HBD 2, PSA 67.01, QED 0.54
Compound (SMILES): CCC1(C)Cc2c(sc3nc(NC)n(C)c(=O)c23)CO1.Cl
InChIKey: HMMOBZRDUHDGBR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.39, ALogP 2.28, HBA 6, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): Cn1cc(C=C2C(=O)Nc3cccnc32)c2ccccc21
InChIKey: NXNQLECPAXXYTR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.31, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3snnc3c2)cc1Cl
InChIKey: RVRBLFPRUWYXGX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.77, ALogP 3.91, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIKey: VAUOKSIZHTVDOH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.45, ALogP 3.37, HBA 6, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)n1
InChIKey: DUISIEMKLCXCHX-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 460.94, ALogP 4.04, HBA 6, HBD 2, PSA 110.28, QED 0.55
Compound (SMILES): OCCCc1nc2n(n1)C(c1cccs1)C=C(c1ccc(Br)cc1)N2
InChIKey: KSCMIVUCGXFVDE-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 417.33, ALogP 4.08, HBA 6, HBD 2, PSA 62.97, QED 0.66
Compound (SMILES): COC(c1ccccc1)c1nnc(CCC(=O)N(C)CCCC2CCCC2)o1
InChIKey: VNWVFINJXVZAOF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.51, ALogP 4.17, HBA 5, HBD 0, PSA 68.46, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(C3CCN(c4ncccc4[N+](=O)[O-])CC3)[nH]n2)cc1
InChIKey: RXYLMVYPPGECAL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.42, ALogP 3.77, HBA 6, HBD 1, PSA 97.18, QED 0.54
Compound (SMILES): CCOc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccccc23)cc1
InChIKey: BPQPOEFMAWPPAZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.49, ALogP 5.21, HBA 5, HBD 1, PSA 68.29, QED 0.48
Compound (SMILES): Cn1c(CN2CCOCC2)nc2cc(NC(=O)c3ccccc3Cl)ccc21
InChIKey: MSCKXVRSZXBYBZ-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 384.87, ALogP 3.31, HBA 5, HBD 1, PSA 59.39, QED 0.75
Compound (SMILES): Cc1nc2c(ccc3nc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)sc32)s1
InChIKey: RXXFSWFKNAVPSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.55, ALogP 3.72, HBA 7, HBD 1, PSA 92.26, QED 0.53
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1N1CCOCC1
InChIKey: ZSBMIEVPHXWTPU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 451.57, ALogP 1.79, HBA 7, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(C)s2)cc1
InChIKey: GDUHPESFPOUUSL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.29, ALogP 2.11, HBA 5, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: PZGIBTDJKKBQHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.41, ALogP 5.22, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): COc1ccccc1OCCCOc1c(C)cc(C)cc1Br
InChIKey: JGZOWIZUUCOWBI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.27, ALogP 4.92, HBA 3, HBD 0, PSA 27.69, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1cccnc1Cl
InChIKey: GAJAKAFGYIZYSZ-AATRIKPKSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.67, ALogP 2.98, HBA 3, HBD 1, PSA 55.13, QED 0.67
Compound (SMILES): Cc1ccc(-c2nnc(Sc3nc4ccccc4o3)c3ccccc23)cc1
InChIKey: NKYLZJFZGPCWSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.45, ALogP 5.9, HBA 5, HBD 0, PSA 51.81, QED 0.4
Compound (SMILES): Cc1ccc(N(C(=O)Cc2cccs2)C(C(=O)NCC2CCCO2)c2ccncc2)cc1
InChIKey: ANIXKJBPKNRMEP-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 449.58, ALogP 4.06, HBA 5, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)c2ccccn2)c1C
InChIKey: WKSHRCZDRCYJIW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 226.28, ALogP 2.95, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COc1ccc(C2CC(=O)c3cc(-c4nc(-c5ccc(Cl)cc5)cs4)c(=O)[nH]c3C2)cc1OC
InChIKey: ZSFFVURKALJNQV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 492.98, ALogP 5.75, HBA 6, HBD 1, PSA 81.28, QED 0.38
Compound (SMILES): CN=C(S)N=Nc1c(O)[nH]c2ccccc12
InChIKey: LFMQSJKXWOAPPJ-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 234.28, ALogP 2.87, HBA 3, HBD 3, PSA 73.1, QED 0.3
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(c2ccccc2)N(C)C)c1
InChIKey: CQGJIJBRQNBCQH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3201 nM (pChEMBL 5.5)
Descriptors: MW 403.55, ALogP 2.75, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): CCc1ccc(NC(=O)c2cc(C)on2)cc1
InChIKey: WAGNQISRDRZMKF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 230.27, ALogP 2.8, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1
InChIKey: UDQDRFMUQJUBSA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.88, ALogP 3.37, HBA 5, HBD 1, PSA 89.27, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(-c2ccccc2)s1
InChIKey: JQRLAWQPNSPNPH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.36, ALogP 3.85, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): CCOC(=O)CCC(NC(=O)CCCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIKey: MAOXMQLAZLLHCM-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 516.59, ALogP 1.33, HBA 10, HBD 2, PSA 163.4, QED 0.15
Compound (SMILES): O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(OCc6ccccc6)cc5)[C@@H]34)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2
InChIKey: PSXNBBCJEXZBLZ-LQZAGOQOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 508.53, ALogP 4.17, HBA 7, HBD 0, PSA 86.66, QED 0.48
Compound (SMILES): CCCCOC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3
InChIKey: QCSMTHWMEKZWDK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.38, ALogP 3.31, HBA 5, HBD 0, PSA 65.74, QED 0.46
Compound (SMILES): O=C1CCN(Cc2ccccc2)CCN1CCSc1ccccc1
InChIKey: FEWYWKVEFSDHAL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.49, ALogP 3.51, HBA 3, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): Cc1nc2ccccc2n1CC(O)COc1ccc(Br)cc1
InChIKey: NMRYYCZBJPZFQD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.24, ALogP 3.55, HBA 4, HBD 1, PSA 47.28, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C(=O)NC2CC2)[C@H](O)[C@@H]1O
InChIKey: MYNRELUCFAQMFC-LOKDSWTASA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.31, ALogP -1.69, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\c3ccc(C(C)C)cc3)N=C2SC2CCOC2=O)cc1
InChIKey: SEYIVZBPHUEFEI-XSFVSMFZSA-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 420.53, ALogP 4.91, HBA 5, HBD 0, PSA 58.97, QED 0.52
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCCc2ccc(Cl)cc2)c2ccccc21
InChIKey: ZEZXIAJTINJNHP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.93, ALogP 4.13, HBA 4, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): CCCCN1C(S)=NC[C@@H]1C(C)CC
InChIKey: WQKKLALCOPZDFO-QVDQXJPCSA-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 214.38, ALogP 2.8, HBA 2, HBD 1, PSA 15.6, QED 0.7
Compound (SMILES): Cl.c1ccc2c(N3CCOCC3)nc(N3CCOCC3)nc2c1
InChIKey: ZOGUDBTZTNBERB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 1.3, HBA 6, HBD 0, PSA 50.72, QED 0.83
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C3/C(=O)N(C)c4ccccc43)S2)c1C
InChIKey: VQFZFDGGHYQGPQ-MSUUIHNZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.44, ALogP 3.73, HBA 4, HBD 1, PSA 61.77, QED 0.78
Compound (SMILES): CC(C)c1cc(C(=O)NC(C)c2ccccc2)no1
InChIKey: MAYYDYYUZNLYLJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 258.32, ALogP 3.29, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): O=C1OCCC1Sc1nc2cc(Cl)ccc2o1
InChIKey: LBBIQOBECFIIBQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.71, ALogP 2.89, HBA 5, HBD 0, PSA 52.33, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NC(C)c3ccccc3)n2)cc1
InChIKey: GNQGDNUEYCQBKH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 447.48, ALogP 5.14, HBA 5, HBD 1, PSA 64.11, QED 0.4
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCc2ccccc21
InChIKey: HOZHAYZUTHDZCJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.72, ALogP 3.54, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): N#CC1=C(N)OC(c2ccccc2)=C(C#N)C1c1ccc2c(c1)OCO2
InChIKey: NKIMFXDEADKZNG-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.34, ALogP 3.16, HBA 6, HBD 1, PSA 101.29, QED 0.9
Compound (SMILES): COc1ccc(C(=O)O/N=C(\N)Cc2ccc(Cl)cc2Cl)cc1OC
InChIKey: PQYVCNAZBXRPCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.23, ALogP 3.68, HBA 5, HBD 1, PSA 83.14, QED 0.36
Compound (SMILES): Cc1ccc(CCNc2ccccc2C)cn1
InChIKey: ZVKBCTFIIZNGRV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 226.32, ALogP 3.35, HBA 2, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIKey: FLINZDPHGKEDHN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 420.31, ALogP 3.74, HBA 4, HBD 1, PSA 65.79, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CC(=O)N2CCc3ccccc32)c2ccco2)cc1
InChIKey: WPAJEQHWJVMVJC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.5, ALogP 3.59, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: WYRKVZKORPWADG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 477.36, ALogP 3.95, HBA 6, HBD 4, PSA 108.5, QED 0.41
Compound (SMILES): O=C(Nc1cccs1)Nc1ccccc1Br
InChIKey: XLASUFKQVNWOBA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.18, ALogP 4.15, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Sc1nnc(-c2cccs2)n1C1CCCCC1
InChIKey: AOXGLLSRMBLBSO-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 265.41, ALogP 3.8, HBA 5, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): O=C1CC(=O)N(c2cccc(Cl)c2)C(=O)N1
InChIKey: LWEMTIYLTLQQRO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 238.63, ALogP 1.31, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1
InChIKey: UHIAOGDLZSPRDP-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 478.57, ALogP 2.58, HBA 5, HBD 2, PSA 98.82, QED 0.55
Compound (SMILES): COC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1
InChIKey: JFOLTQVFJWPMMB-BQYQJAHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.32, ALogP 1.06, HBA 4, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN=C1SCc1ccc(Cl)cc1
InChIKey: JWBQZPNATFBKIF-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 366.89, ALogP 3.63, HBA 4, HBD 0, PSA 49.74, QED 0.83
Compound (SMILES): CCc1ccc2oc(-c3ccc(OC)cc3)cc(=[NH+]c3c(C)n(C)n(-c4ccccc4)c3=O)c2c1.F[B-](F)(F)F
InChIKey: MTBAFZXFRDPNDB-UHFFFAOYSA-O
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 465.55, ALogP 5.7, HBA 6, HBD 0, PSA 61.66, QED 0.33
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1ccccc1
InChIKey: GXBQOJBKOSRKDN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.54, ALogP 4.24, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): N#C/C(=C(/O)COc1cccc2ccccc12)c1nc2ccccc2[nH]1
InChIKey: IBIRKUXXJJPVRF-MNDPQUGUSA-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 341.37, ALogP 4.59, HBA 4, HBD 2, PSA 81.93, QED 0.42
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccccc3OC)o2)CC1
InChIKey: MICWGVXWUMYOOO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 436.49, ALogP 2.18, HBA 7, HBD 0, PSA 106.36, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(OC(=O)c2cc3ccccc3o2)cc1
InChIKey: SPZPHEWTUIISPA-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical activators of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 518 ]
Measurement: EC50 = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 357.37, ALogP 4.9, HBA 4, HBD 1, PSA 68.54, QED 0.42
Compound (SMILES): Cc1ccc(-n2ncc3c(NCCCN(C)C)ncnc32)cc1Cl
InChIKey: FBIBNWROWVNKPC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.85, ALogP 3.14, HBA 6, HBD 1, PSA 58.87, QED 0.7
Compound (SMILES): CN1C(=S)N(c2cccnc2)C(=O)/C1=C\c1ccc(C(C)(C)C)cc1
InChIKey: JXNKJPVSHQRKBM-SFQUDFHCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.48, ALogP 3.98, HBA 3, HBD 0, PSA 36.44, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc(=O)n(Cc3c(F)cccc3Cl)n2)cc1
InChIKey: UCSMNYUVUXWFEY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.77, ALogP 3.76, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1
InChIKey: JDPQBRJAJYUMJS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.92, ALogP 3.61, HBA 5, HBD 2, PSA 101.57, QED 0.5
Compound (SMILES): CC(Cc1cccs1)N=C(S)Nc1ccc(F)cc1
InChIKey: HDHWHRUHESYHRE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.42, ALogP 4.22, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CCc1nnc(NC(=O)C2CCC2)s1
InChIKey: FAGXBZPKPLLGSK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 211.29, ALogP 1.84, HBA 4, HBD 1, PSA 54.88, QED 0.83
Compound (SMILES): Cc1cccc(OC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c1C
InChIKey: DMXSOHLDHLHRGP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.36, ALogP 3.95, HBA 6, HBD 0, PSA 70.79, QED 0.53
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1
InChIKey: PFFYFNYHJJAZOY-JOCHJYFZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.47, ALogP 6.26, HBA 4, HBD 0, PSA 55.5, QED 0.4
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2c([N+](=O)[O-])cnc2C)c1
InChIKey: JFBOUOPKLKBFGA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 288.31, ALogP 2.36, HBA 5, HBD 1, PSA 90.06, QED 0.69
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)s1
InChIKey: OGBLOJSCXQEWJM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 281.72, ALogP 3.38, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCCc1ccc(C(=O)/C=C/N(C)C)cc1
InChIKey: PAYSLIIMGZMPOJ-ZHACJKMWSA-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 217.31, ALogP 2.9, HBA 2, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): O=C(c1cc(-c2ccccc2Cl)on1)N1CCCC1
InChIKey: CAVPPTIDSYUOLB-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 276.72, ALogP 3.23, HBA 3, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCN(c2ccccn2)CC1
InChIKey: QDINBRCYNUCMQI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.5, ALogP 4.18, HBA 4, HBD 1, PSA 48.05, QED 0.57
Compound (SMILES): CCc1nnc(SC(CC)C(=O)Nc2cccc(OC)c2)c2cc3oc(C)cc3n12
InChIKey: DZPPFLSXPVXIDU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.53, ALogP 4.86, HBA 7, HBD 1, PSA 81.66, QED 0.43
Compound (SMILES): O=C(Nc1nccs1)C(=O)c1c[nH]c2ccccc12
InChIKey: QXWUXNUOPOLUHR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.3, ALogP 2.45, HBA 4, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)C(C)(C)C)C1
InChIKey: JUNMWRBLMQORKI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.9, ALogP 4.1, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C#N)c2nc(C)cc(C)n2)cc1
InChIKey: GJMRUDSETROKOW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.36, ALogP 2.08, HBA 5, HBD 0, PSA 86.95, QED 0.64
Compound (SMILES): CN1C(=S)SC(/[N+]([O-])=C\c2ccccc2)C1(C)C
InChIKey: VYWRIPAWKUXWBE-OQLLNIDSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 280.42, ALogP 2.68, HBA 3, HBD 0, PSA 29.31, QED 0.27
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: XGPXYJGAYOXHRU-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 = 100 nM (pChEMBL 7)
Descriptors: MW 418.41, ALogP 2.68, HBA 6, HBD 3, PSA 118.65, QED 0.56