lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCNC(=O)C(C)n2nc(C)c3sc4ccccc4c3c2=O)c(OC)c1
InChIKey: WIMTUETUUKKMEC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 451.55, ALogP 3.86, HBA 7, HBD 1, PSA 82.45, QED 0.46
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(Br)cn1
InChIKey: LQFNTNPDFBSMDO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.27, ALogP 3.36, HBA 5, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): O=C(Nc1ncc2c(n1)CC(c1ccco1)CC2=O)c1ccco1
InChIKey: AXIZUIIDCBDADW-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  6290 nM (pChEMBL 5.201000213623047)
Descriptors: MW 323.31, ALogP 2.83, HBA 6, HBD 1, PSA 98.23, QED 0.8
Compound (SMILES): Nc1n[nH]c(N)c1N=Nc1ccccc1
InChIKey: BLXRKDXUWQFGAW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 202.22, ALogP 1.99, HBA 5, HBD 3, PSA 105.44, QED 0.65
Compound (SMILES): Cc1ccc(N2CCN(C(=S)c3ccc(N(C)C)cc3)CC2)cc1
InChIKey: UUPMFAPFTHYIKR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.51, ALogP 3.56, HBA 3, HBD 0, PSA 9.72, QED 0.79
Compound (SMILES): CC(NS(=O)(=O)c1ccccc1)C(=O)NCc1ccco1
InChIKey: XJZAONVLKIGDLN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.36, ALogP 1.26, HBA 4, HBD 2, PSA 88.41, QED 0.84
Compound (SMILES): COc1ccc(Nc2nnc(SC(C(=O)Nc3cc(C)ccc3C)c3ccccc3)s2)cc1
InChIKey: RZRJNQVOICXSBN-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.63, ALogP 6.38, HBA 7, HBD 2, PSA 76.14, QED 0.29
Compound (SMILES): N#Cc1cc2c(nc1SCc1cccnc1)CCCC2
InChIKey: WPZUEFBSMNFDLV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.38, ALogP 3.52, HBA 4, HBD 0, PSA 49.57, QED 0.81
Compound (SMILES): O=C(COC(=O)CC1CC2CCC1C2)NC(=O)NCc1ccco1
InChIKey: PTMQSPMAUCWKPK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.37, ALogP 1.97, HBA 5, HBD 2, PSA 97.64, QED 0.78
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccncc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: HKVLIEDYXBFTCT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.49, ALogP 4.25, HBA 6, HBD 1, PSA 81.01, QED 0.77
Compound (SMILES): O=C(COC(=O)/C=C/c1cccs1)Nc1nc(-c2ccccc2)cs1
InChIKey: ALCCJJJVKCLWKO-CMDGGOBGSA-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 370.45, ALogP 4.07, HBA 6, HBD 1, PSA 68.29, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])o2)NC(=O)c2ccc(Cl)cc2)c1
InChIKey: MRRPZMLOSSTMBR-LDADJPATSA-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 425.83, ALogP 4.56, HBA 5, HBD 2, PSA 114.48, QED 0.34
Compound (SMILES): Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1cccs1
InChIKey: UZKXYKVEQJLOCO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.46, ALogP 5.2, HBA 5, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccn1)c1ccccc1
InChIKey: IWWRYGCARTYIKP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 371.4, ALogP 3.26, HBA 5, HBD 1, PSA 83.39, QED 0.7
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: DSHBALNIPCXQFC-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 412.53, ALogP 5.37, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): COc1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5ccccc5F)CC4)CC3)n2)cc1
InChIKey: CQDCYCFSFRTEMA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.53, ALogP 3.45, HBA 7, HBD 0, PSA 74.94, QED 0.57
Compound (SMILES): CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(O)c(O)c1
InChIKey: AOCGQJYXYBCNEP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.34, ALogP 2.45, HBA 4, HBD 4, PSA 98.66, QED 0.65
Compound (SMILES): COc1cccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)c1
InChIKey: WYURXELJKWCTIM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.91, ALogP 4.08, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CC(C)c1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIKey: OLWXGJVLBIQIAF-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 439.53, ALogP 3.75, HBA 5, HBD 0, PSA 84.66, QED 0.57
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccnc1)N1CCN(CCCc2ccccc2)CC1
InChIKey: NXYAOBXJYPLGLH-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 309.41, ALogP 2.47, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): Oc1nc(Nc2ccc(Cl)cc2Cl)sc1/C=C1\C=Nc2ccccc21
InChIKey: CIPNODLBEYNKGK-JXMROGBWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.28, ALogP 6.16, HBA 5, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): O=C(CSc1nc(-c2cccc(F)c2)[nH]c1-c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: XMGDDVQIJNWODC-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.52, ALogP 5.38, HBA 5, HBD 2, PSA 76.24, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNCc1ccco1.O=C(O)C(=O)O
InChIKey: PVCDESRKNDEGAR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 391.49, ALogP 2.49, HBA 5, HBD 2, PSA 91.65, QED 0.76
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)c1nc2c(n1O)CCCC2
InChIKey: HKIAWXJYOHNAPJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.38, ALogP 4.02, HBA 5, HBD 1, PSA 64.35, QED 0.58
Compound (SMILES): NC(=O)C[n+]1cccc2ccccc21.[I-]
InChIKey: GXAPYXWZRZVURH-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 187.22, ALogP 0.61, HBA 1, HBD 1, PSA 46.97, QED 0.69
Compound (SMILES): CC1CCN(C(=O)Oc2c(Cl)cc(Cl)c3cccnc23)CC1
InChIKey: HSGDQUKXSPNONK-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 339.22, ALogP 4.77, HBA 3, HBD 0, PSA 42.43, QED 0.75
Compound (SMILES): CCS(=O)(=O)c1cccc(C(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)c1
InChIKey: FKZAMSXJSNIZSB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.01, ALogP 4.01, HBA 6, HBD 0, PSA 70.58, QED 0.58
Compound (SMILES): O=C1CC(c2ccco2)CC(=O)C1=CNCC1CCNCC1
InChIKey: FHAUWROSDAGWKM-KAMYIIQDSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.37, ALogP 1.77, HBA 5, HBD 2, PSA 71.34, QED 0.65
Compound (SMILES): Cc1cc(C)c2sc(NNC(=O)C3COc4ccccc4O3)nc2c1
InChIKey: XUBNUDUHWVTPJM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.42, ALogP 3.2, HBA 6, HBD 2, PSA 72.48, QED 0.71
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1
InChIKey: NMPTZNITOHQWRJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.58, ALogP 3.64, HBA 8, HBD 1, PSA 77.63, QED 0.4
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccco1
InChIKey: SPAPQDYXLRYQOD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.36, ALogP 4.5, HBA 5, HBD 1, PSA 74.99, QED 0.58
Compound (SMILES): CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1-c1ccccc1
InChIKey: LHBYMNNNGIEILE-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.52, ALogP 3.62, HBA 9, HBD 2, PSA 127.83, QED 0.4
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)CCl
InChIKey: XMDHZHBNNUBOFM-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 21790 nM (pChEMBL 4.659999847412109)
Descriptors: MW 232.11, ALogP 2.54, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): Cc1cc(C)n(CCc2nc(-c3ccc(Cl)s3)cs2)n1
InChIKey: CTJOSTHJBJHOLA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.87, ALogP 4.58, HBA 5, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2c[nH]c3ccccc23)sc2c1CCC2
InChIKey: VDWRTTIMCCNXSI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.53, ALogP 4.63, HBA 5, HBD 2, PSA 71.19, QED 0.47
Compound (SMILES): CCc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O
InChIKey: WGQQSMBFZRXMEB-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 313.38, ALogP 2.88, HBA 5, HBD 1, PSA 63.47, QED 0.81
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1C
InChIKey: QCQKZEBKIXNLHQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.44, ALogP 3.43, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): CC(C)c1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: TXHQHIIXPXBACY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.49, ALogP 4.34, HBA 7, HBD 1, PSA 82.3, QED 0.7
Compound (SMILES): CCOc1ccc2nc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)sc2c1
InChIKey: JDDOOXUJRIZODY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.6, ALogP 3.66, HBA 7, HBD 0, PSA 61.8, QED 0.59
Compound (SMILES): O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIKey: HDSDUHZGXYSYKW-XFSBKJJWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.26, ALogP 3.45, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: XKXCLXWOZAVRCZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 526.01, ALogP 5.89, HBA 6, HBD 2, PSA 110.53, QED 0.3
Compound (SMILES): COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c([N+](=O)[O-])cc1OC
InChIKey: KFYXKYQYEBICFR-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.4, ALogP 3.06, HBA 8, HBD 1, PSA 137.71, QED 0.6
Compound (SMILES): Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCC(C)CC3)n2)cc1C
InChIKey: IRZPWLOMSLYPHL-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 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 356.43, ALogP 3.56, HBA 7, HBD 2, PSA 110.21, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)OCc1ccccc1
InChIKey: DHUWBXJDZIMWFQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.27, ALogP 3.16, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): Nc1cc(-c2ccc(Br)cc2)nn1S(=O)(=O)c1cccc2nsnc12
InChIKey: WSZWPRMGVHHVON-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 436.32, ALogP 3.14, HBA 8, HBD 1, PSA 103.76, QED 0.53
Compound (SMILES): O=C(/C=C/Nc1cccc(F)c1)c1ccco1
InChIKey: VBZQKIZMBYJYIF-VOTSOKGWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 231.23, ALogP 3.23, HBA 3, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N3CC(C)CC(C)C3)cc2)CC1
InChIKey: NAUGWYFCIIKCRI-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 495.65, ALogP 3.88, HBA 6, HBD 0, PSA 88.4, QED 0.55
Compound (SMILES): CCCCCOc1ccc(C)cc1CN(CCCl)CCCl.Cl
InChIKey: UDBZPDOUCSPIKT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.32, ALogP 4.84, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): CCc1ccccc1NCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ZNOFFEQKHKTFEW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.78, ALogP 4.97, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2ccc(Br)o2)cc1
InChIKey: XMEVUUZKLFVKQD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.37, ALogP 4.66, HBA 7, HBD 0, PSA 91.4, QED 0.5
Compound (SMILES): COc1ccc(N2CCC(CN=C(S)Nc3cccc(C)c3)C2)cc1
InChIKey: DNQFWOCYAWKPRQ-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 355.51, ALogP 4.23, HBA 3, HBD 2, PSA 36.86, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCOCCOCCN(Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1
InChIKey: UKMHVECLTZDSBD-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 488.54, ALogP 2.87, HBA 9, HBD 0, PSA 120.45, QED 0.45
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(N4CCOCC4)nc32)c1
InChIKey: FKZMILDLRLTJJU-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 353.38, ALogP 1.08, HBA 8, HBD 0, PSA 82.37, QED 0.69
Compound (SMILES): O=C(O)c1ccc(N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: OWTAUHUKDHBIIV-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 84270 nM (pChEMBL 4.070000171661377)
Descriptors: MW 281.27, ALogP 3.99, HBA 4, HBD 3, PSA 98.04, QED 0.63
Compound (SMILES): CCOc1ccc(NC(=O)C(S)=NC2CCCCC2)cc1
InChIKey: SGLJVSHKNLUEOW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.43, ALogP 3.68, HBA 3, HBD 2, PSA 50.69, QED 0.5
Compound (SMILES): Brc1cccc(C2CC(c3ccccc3)n3nnnc3N2)c1
InChIKey: BIFUUINQYFIGMS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 356.23, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): CCOCC(=O)Nc1nc2ccc(C)cc2s1
InChIKey: KLYBZSFNZCMXPR-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.32, ALogP 2.58, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C(c1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1
InChIKey: LDCRKTYWCSXTSB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.91, ALogP 3.65, HBA 7, HBD 1, PSA 97.03, QED 0.51
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccc(O)cc3)nn2)cc1
InChIKey: CPOMHYIJGJUENL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.26, ALogP 2.01, HBA 6, HBD 2, PSA 92.02, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccs2)C2CCCC2)cc1
InChIKey: GJULGUKKHJZTIV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.49, ALogP 3.89, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CC(C)CCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: TYAOFPBYWIFJNU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 401.52, ALogP 3.23, HBA 8, HBD 1, PSA 85.57, QED 0.55
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: CHDRZVZLFWSUCM-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 468.88, ALogP 5.09, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccncc1
InChIKey: LVHBCOYAXHVCRP-LFXCGDNUSA-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 357.42, ALogP 2.78, HBA 6, HBD 1, PSA 75.44, QED 0.67
Compound (SMILES): CC(C)C(=O)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12
InChIKey: SZPIPPMFXMBRHQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.34, ALogP 4.4, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): Brc1cc2[nH]cnc2c2ccccc12
InChIKey: NOQABCGGRDYROW-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 247.1, ALogP 3.48, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): C=CCN(C(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCN(CC)CC)c1ccccc1
InChIKey: DMCSIGZFIGEEOE-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 506.7, ALogP 5.26, HBA 7, HBD 0, PSA 58.44, QED 0.16
Compound (SMILES): Cc1ccc(OCc2nc(-c3ccccc3)no2)cc1
InChIKey: QXOWFMYRZSTHIB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.3, ALogP 3.62, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(C(=O)NCc2ccco2)c1
InChIKey: BPKBIZIKUJPWKX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.39, ALogP 3.58, HBA 3, HBD 2, PSA 71.34, QED 0.82
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1
InChIKey: WPBDQJARBIKWJA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.64, ALogP 2.94, HBA 6, HBD 1, PSA 82.19, QED 0.65
Compound (SMILES): CC(C)c1ccccc1[S+]([O-])c1ccccc1C(C)(C)O
InChIKey: BNAGKGMIYANWAW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.44, ALogP 4.2, HBA 2, HBD 1, PSA 43.29, QED 0.86
Compound (SMILES): CCOC(=O)c1nc(Nc2ccc(N3CCC(C)CC3)cc2)c2ccccc2n1
InChIKey: NNZZNPOTZHAVPJ-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 390.49, ALogP 4.79, HBA 6, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): O=C1CC(c2ccco2)CC(=O)C1=CNc1cc(Cl)ccc1Cl
InChIKey: KTZRKQLDCOKQSJ-XFXZXTDPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.2, ALogP 4.6, HBA 4, HBD 1, PSA 59.31, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2)c1
InChIKey: BCEGJYQKOASYMN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.85, ALogP 2.36, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(N)cc3)cc2)cc1
InChIKey: RPOHXHHHVSGUMN-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.39, ALogP 3.36, HBA 4, HBD 4, PSA 110.24, QED 0.54
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)cs1)N1CCc2ccccc21
InChIKey: NWPOPFMCLDSXNA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.48, ALogP 4.49, HBA 4, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)nc(NCc2cccs2)n1
InChIKey: MAGRYKCIBXUZJH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.35, ALogP 4.84, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): Cc1ccccc1-n1c(C)cc(/C=C(\C#N)C(=O)NCC2CCCO2)c1C
InChIKey: LIJQHSZILWQQSS-XDHOZWIPSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 363.46, ALogP 3.6, HBA 4, HBD 1, PSA 67.05, QED 0.65
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cc(C2CC2)on1
InChIKey: VGYOISGUWZRGGA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.26, ALogP 2.53, HBA 5, HBD 1, PSA 73.59, QED 0.93
Compound (SMILES): COc1ccc2nc3cccc(OC)c3nc2c1
InChIKey: CXHKQNZBSNIFHR-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 = 1409.2 nM (pChEMBL 5.849999904632568)
Descriptors: MW 240.26, ALogP 2.8, HBA 4, HBD 0, PSA 44.24, QED 0.65
Compound (SMILES): Cc1cc(OCCCN2CCN(Cc3ccccc3)CC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: OQUJAKPDNGJVMB-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 369.47, ALogP 3.49, HBA 5, HBD 0, PSA 58.85, QED 0.4
Compound (SMILES): CC(=O)c1ccc2c3c(ccc(O)c13)CC2
InChIKey: WKQXQXDJRLCOTQ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 212.25, ALogP 2.85, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1cccc(-c2ccc3ncnc(N(C)C)c3c2)c1
InChIKey: CWAHEBLFACFUBY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.34, ALogP 3.37, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)Nc1ccccc1S2
InChIKey: TZCBPVYEETWLEX-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 286.36, ALogP 4.46, HBA 4, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(OC(C)=O)cc2)nc1C
InChIKey: JKMRBUYXTDCEQD-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.38, ALogP 2.81, HBA 7, HBD 1, PSA 94.59, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1
InChIKey: DQAGVSGTKVEBBB-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 247.32, ALogP 2.4, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1
InChIKey: NJHQOVCHTNOTSL-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 398.94, ALogP 3.71, HBA 4, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: LAUOUSAZTZOGMR-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 431.32, ALogP 5.34, HBA 4, HBD 1, PSA 54.71, QED 0.59
Compound (SMILES): CCOc1ccc(NC(=NCc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccc(OCC)cc3)C2=O)cc1
InChIKey: MYVJHZSNQHDWSO-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 547.63, ALogP 5.25, HBA 8, HBD 1, PSA 98.69, QED 0.22
Compound (SMILES): Oc1nc2c(s1)C=Nc1ccccc1N2
InChIKey: FQVPUUQTGFAENE-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: Luminescent Cell-Based Counter Screen to Identify Non-Cytotoxic Compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2629, AID2659]
Measurement: AC50 = 86180 nM (pChEMBL 4.070000171661377)
Descriptors: MW 217.25, ALogP 2.66, HBA 5, HBD 2, PSA 57.51, QED 0.61
Compound (SMILES): Cn1ccnc1SCC(=O)c1ccc(Br)cc1
InChIKey: CPHJFOQNOWEJIZ-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 311.2, ALogP 3.16, HBA 4, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): CCn1ccnc1CN1CCc2c([nH]c3ccccc23)C1C1CCCCC1
InChIKey: PHKDPTVXVFILDF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.52, ALogP 5.06, HBA 3, HBD 1, PSA 36.85, QED 0.7
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1
InChIKey: AWEALIWNOKTYPF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.47, ALogP 3.61, HBA 4, HBD 3, PSA 70.23, QED 0.72