lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)oc2c1ccc1ccccc12
InChIKey: DJVFRJPPVBZRPU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.46, ALogP 3.34, HBA 6, HBD 2, PSA 128.7, QED 0.46
Compound (SMILES): Cc1nc(S(=O)(=O)N(C)c2ccccc2)c(C#N)c(C)c1Cl
InChIKey: SKIOBYLBCQALHH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.82, ALogP 3.05, HBA 4, HBD 0, PSA 74.06, QED 0.86
Compound (SMILES): C=CCn1c(O)c(CN2CCN(Cc3ccccc3)CC2)c(C)c(C#N)c1=O
InChIKey: YGNIBFAPOYPFEM-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 378.48, ALogP 2.24, HBA 6, HBD 1, PSA 72.5, QED 0.78
Compound (SMILES): CCOC(=O)c1cnn(-c2ncnc3c2oc2ccccc23)c1N
InChIKey: ZPEIYTGRSAMNLF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.31, ALogP 2.32, HBA 8, HBD 1, PSA 109.06, QED 0.58
Compound (SMILES): Cc1sc2ncnc(SCC(=O)NC(=O)c3cccn3C)c2c1C
InChIKey: WPVFKJYCCHKJTF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.46, ALogP 2.7, HBA 7, HBD 1, PSA 76.88, QED 0.57
Compound (SMILES): c1ccc(Cc2nnc3sc(-c4ccccn4)nn23)cc1
InChIKey: UZDPFXPTSKSULQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.36, ALogP 2.84, HBA 6, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2csc(-c3ccccc3)n2)s1
InChIKey: NXPJYYSGKGACDZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.52, ALogP 3.91, HBA 5, HBD 1, PSA 59.06, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2ccncc2)cc1C
InChIKey: HBZCXLWIWHEFOL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.39, ALogP 2.22, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc2c3c(cccc13)CC2
InChIKey: IWMKIGYWGYFFMA-UYRXBGFRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.39, ALogP 3.6, HBA 3, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): COc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)O)cn3n2)cc1
InChIKey: HOLHRSVQINIRCK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.51, ALogP 4.22, HBA 7, HBD 1, PSA 106.26, QED 0.63
Compound (SMILES): COc1cccc(/C=C2\SC(=S)NC2=O)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: GZEPOWBMLBBVCS-YBEGLDIGSA-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 464.55, ALogP 2.91, HBA 8, HBD 2, PSA 110.8, QED 0.38
Compound (SMILES): Cc1ccc(-c2noc(CN(C(=O)C(c3ccccc3)c3ccccc3)C(C)C)n2)cc1
InChIKey: JQUOFAHAMJTJLC-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 425.53, ALogP 5.61, HBA 4, HBD 0, PSA 59.23, QED 0.39
Compound (SMILES): CCc1cc2cc(C)c(C)cc2nc1SCC(=O)NNC(=O)c1ccco1
InChIKey: IKVNELPXAYKYLK-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.47, ALogP 3.56, HBA 5, HBD 2, PSA 84.23, QED 0.52
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(C)c2C)N1
InChIKey: RJTGZCXDBPSENF-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 498.61, ALogP 5.6, HBA 6, HBD 3, PSA 107.16, QED 0.39
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c1OC
InChIKey: NMWKXTVRWVZUGE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.43, ALogP 3.42, HBA 7, HBD 1, PSA 95.32, QED 0.74
Compound (SMILES): Cc1ccc(-n2c3c(cc(C(=O)NC4CCSC4=O)c2=O)C(=O)CCC3)cc1
InChIKey: HRHGDWQWCSCTFG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.47, ALogP 2.43, HBA 6, HBD 1, PSA 85.24, QED 0.86
Compound (SMILES): CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(F)cc21.Cl
InChIKey: FAQGPGQGIRRZQZ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 321.35, ALogP 0.68, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCCOc3ccccc3)CC2)c1C
InChIKey: HTPIIGRHHUDSMN-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 352.48, ALogP 3.81, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc2)cc1
InChIKey: WYQBCCYUNHYXTC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.86, ALogP 5.68, HBA 5, HBD 1, PSA 81.47, QED 0.29
Compound (SMILES): Cc1csc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1
InChIKey: UQVHPJOEBDUZIY-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 361.43, ALogP 3.95, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CC(C)(C)N(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: OUETVWDFEBXIJG-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 380.28, ALogP 4.97, HBA 2, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1
InChIKey: MYYXTSCXARVDFS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.4, ALogP 4.52, HBA 5, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): Cc1cc(C)nc(NNC2=CC(=[N+]3CCCC3)CCC2)n1.[I-]
InChIKey: KOHXQYILXZBARG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 286.4, ALogP 2.33, HBA 4, HBD 2, PSA 52.85, QED 0.66
Compound (SMILES): CCCN(CCC)c1nc(NC2CCN(C(=O)OCC)CC2)nc(OC)n1
InChIKey: IZCBEWIIEYZEJD-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 380.49, ALogP 2.54, HBA 8, HBD 1, PSA 92.71, QED 0.7
Compound (SMILES): NC(=O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1
InChIKey: CIXKMTAKFNTCKL-DOMZBBRYSA-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 370.24, ALogP 2.44, HBA 4, HBD 2, PSA 81.78, QED 0.72
Compound (SMILES): Nc1sc(-c2ccccc2)cc1-c1nnc(S)n1C1CCCCC1
InChIKey: JNKAQAPVOKSRMK-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 356.52, ALogP 5.05, HBA 6, HBD 2, PSA 56.73, QED 0.65
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2Oc2ccccc2OC)c(O)c1
InChIKey: MENVPFREXUPMCN-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 352.39, ALogP 4.54, HBA 5, HBD 2, PSA 76.6, QED 0.61
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1
InChIKey: SLPYZNNPGREBMV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 369.76, ALogP 3.27, HBA 4, HBD 1, PSA 91.75, QED 0.9
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cc(C(=O)NCCc3ccccc3)c(=O)n(CCc3ccccc3)c2)c1
InChIKey: ICUAPMQJFOYCNW-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 480.56, ALogP 4.31, HBA 5, HBD 2, PSA 88.4, QED 0.35
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)o3)cc2)c1
InChIKey: JCZWJROKBALQHR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 508.42, ALogP 4.59, HBA 5, HBD 3, PSA 100.44, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1
InChIKey: INDRGGHPWDPGTQ-WQRHYEAKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.82, ALogP 4.39, HBA 4, HBD 2, PSA 99.85, QED 0.47
Compound (SMILES): CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)N2CCOCC2)cc1
InChIKey: GGETULYJKSLRDT-FXBPSFAMSA-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 458.59, ALogP 4.81, HBA 6, HBD 0, PSA 71.15, QED 0.29
Compound (SMILES): COc1ccc(Cn2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: RUWJNZCROKNSGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.52, ALogP 4.35, HBA 6, HBD 0, PSA 66.12, QED 0.45
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccc(F)cc3)c3ccccc3c2=O)cc1OC
InChIKey: WACUTKOPSFMERP-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 1457 nM (pChEMBL 5.840000152587891)
Descriptors: MW 490.49, ALogP 2.59, HBA 7, HBD 2, PSA 111.55, QED 0.39
Compound (SMILES): CN=C(S)NNc1nc(C)cc(C)n1
InChIKey: MRADRRUYJLSJJU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 211.29, ALogP 0.93, HBA 4, HBD 3, PSA 62.2, QED 0.29
Compound (SMILES): Cc1cccc2nc(-c3ccccc3)nc(N3CCC(O)(c4ccc(Cl)cc4)CC3)c12
InChIKey: BSHKHRVPOOOAAF-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 429.95, ALogP 5.75, HBA 4, HBD 1, PSA 49.25, QED 0.45
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)N3CCCc4ccccc43)nc(C3CC3)nc2n(C)c1=O
InChIKey: MDDULOUSEWOWOW-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 83377 nM (pChEMBL 4.079999923706055)
Descriptors: MW 437.53, ALogP 1.98, HBA 8, HBD 0, PSA 90.09, QED 0.46
Compound (SMILES): CCCCCC(O)CCc1nnc(S)n1-c1ccccc1
InChIKey: IEPRCHPDOUOCOF-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.45, ALogP 3.43, HBA 5, HBD 2, PSA 50.94, QED 0.58
Compound (SMILES): CCOc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21
InChIKey: LRAPZKNHCKELCT-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.8, ALogP 3.1, HBA 4, HBD 1, PSA 67.87, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(-c4ccc(OC)c(OC)c4)nn(C)c3s2)cc1OC
InChIKey: WZZRHKGKNMJASJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.52, ALogP 4.59, HBA 8, HBD 1, PSA 83.84, QED 0.44
Compound (SMILES): COC(=O)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1
InChIKey: ILFLFDSLJRPWIW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.28, ALogP 2.15, HBA 6, HBD 2, PSA 93.06, QED 0.65
Compound (SMILES): Cc1cccc(-c2cc3c(nn2)-c2ccccc2C3=O)c1
InChIKey: YGLRJOGUBPRKFR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CNS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccco3)sc2c1
InChIKey: DHQKKIXZNWYTPO-QPJJXVBHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.42, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C(CO)CO)C=C2C1=O
InChIKey: AKAJLCOKYIGUIC-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 = 125.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 443.52, ALogP 2.21, HBA 8, HBD 2, PSA 104.14, QED 0.51
Compound (SMILES): Cc1cc2ncc(-c3ccc(Cl)cc3)c(N)n2n1
InChIKey: VKFQPRHPASNMKO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.71, ALogP 2.94, HBA 4, HBD 1, PSA 56.21, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12
InChIKey: GBFXNSYOYRZEKE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.8, ALogP 4.47, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): CCOC(=O)Cc1c(O)oc2nnc(C)c-2c1C
InChIKey: JPUBMECPJVTNOW-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 250.25, ALogP 1.6, HBA 6, HBD 1, PSA 85.45, QED 0.83
Compound (SMILES): Cc1cc2c(=O)n(NC(=O)c3ccc(COc4ccc(F)cc4)o3)c(C)nc2s1
InChIKey: RGAPGZBCDBIWCA-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 413.43, ALogP 3.77, HBA 7, HBD 1, PSA 86.36, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cc1
InChIKey: DMAHLYYAJHRJTF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.39, ALogP 5.83, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): NC(=O)[C@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: ZCKWVSYCWHMJGF-MIJJZIGMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 592.01, ALogP 3.46, HBA 8, HBD 2, PSA 166.46, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCc1c(C)noc1C
InChIKey: HKVPRUWLLVFCLO-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 442.49, ALogP 3.41, HBA 7, HBD 0, PSA 98.94, QED 0.54
Compound (SMILES): Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccc(F)cc2)c1C
InChIKey: MIGWOHWMEGTJLT-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7157 nM (pChEMBL 5.139999866485596)
Descriptors: MW 319.77, ALogP 3.34, HBA 3, HBD 1, PSA 57.82, QED 0.88
Compound (SMILES): c1cncc(-c2nc(NCC3COc4ccccc4O3)c3ccccc3n2)c1
InChIKey: SRXDECZUCNOBAY-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 370.41, ALogP 3.94, HBA 6, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): Fc1ccc(Cn2c(SCc3ccc(F)c(C(F)(F)F)c3)nnc2C(F)(F)F)cc1
InChIKey: FBNSKSMSWIVYPW-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 453.36, ALogP 5.93, HBA 4, HBD 0, PSA 30.71, QED 0.35
Compound (SMILES): COc1ccc(C(=O)CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: LCTHCZSPSBBHKP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.38, ALogP 3.72, HBA 6, HBD 0, PSA 65.22, QED 0.51
Compound (SMILES): CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(C)cc(C)c2nc1O
InChIKey: RIYPLBSWURLYAK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 490.56, ALogP 3.32, HBA 10, HBD 1, PSA 115.49, QED 0.33
Compound (SMILES): Cn1ncc2c(Nc3ccccc3Cl)nc(Nc3ccccc3Cl)nc21
InChIKey: NOPGOGLCTNBNTE-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 385.26, ALogP 5.16, HBA 6, HBD 2, PSA 67.66, QED 0.51
Compound (SMILES): CCOc1c(Br)cc(CNC2CCCCCCC2)cc1OC.Cl
InChIKey: AHWPTLPHEKQMGD-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 20481 nM (pChEMBL 4.690000057220459)
Descriptors: MW 370.33, ALogP 5.06, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccc(OC)c(OC)c2)cc1
InChIKey: PHPWDBPNYJMORL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.45, ALogP 3.66, HBA 6, HBD 1, PSA 93.75, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(-c2nnc(S)n2-c2ccccc2C)cc1
InChIKey: XAJRGLUHUADUFU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.48, ALogP 4.38, HBA 5, HBD 1, PSA 33.95, QED 0.7
Compound (SMILES): Cc1cc(C)c2[nH]c(C(=O)Nc3ccc4c(c3)OCO4)cc2c1
InChIKey: AXXUGGLBNFJXQE-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 308.34, ALogP 3.77, HBA 3, HBD 2, PSA 63.35, QED 0.76
Compound (SMILES): CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3nc4ccccc4s3)n12
InChIKey: JSFJGQDDHVRIDM-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 448.58, ALogP 4.92, HBA 8, HBD 1, PSA 85.07, QED 0.39
Compound (SMILES): COCc1cc(O)n2nc(-c3cccc(Br)c3)cc2n1
InChIKey: IEHBLMTZZJLOSF-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.17, ALogP 3.01, HBA 5, HBD 1, PSA 59.65, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: CFUGETSTXCIBNS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.93, ALogP 5.3, HBA 5, HBD 2, PSA 88.4, QED 0.39
Compound (SMILES): CCn1c(C(=O)N2CCc3ccccc3C2)cc2sccc21
InChIKey: JXLPIBCMUXRALJ-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 310.42, ALogP 3.92, HBA 3, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(C(=O)OCC(=O)N(C)C3CCS(=O)(=O)C3)c3ccccc3n2)o1
InChIKey: FPTQQAUGYOFOLF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.49, ALogP 2.61, HBA 7, HBD 0, PSA 106.78, QED 0.56
Compound (SMILES): CC1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)CC1
InChIKey: FTTKRWIAIFBRFY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.45, ALogP 4.3, HBA 5, HBD 0, PSA 62.29, QED 0.81
Compound (SMILES): COCCNC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: GEBRJRKUBVSAKW-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 431.56, ALogP 3.16, HBA 5, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): COC(=O)c1sc(NC(=O)c2csc3c2CCCC3)nc1C
InChIKey: OILVDCAEQZNVRB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 3.43, HBA 6, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)O)n2C)cc1
InChIKey: RXZSZCZZJMVJDB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.44, ALogP 2.92, HBA 7, HBD 2, PSA 106.34, QED 0.59
Compound (SMILES): COc1cc(C2Nc3cccc4cccc(c34)N2)ccc1O
InChIKey: YRGCJUJHYQYQHQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of SRC2-3 peptide from human AR ligand binding site expressed in Escherichia coli BL21 by AF2 FP assay
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 292.34, ALogP 4.09, HBA 4, HBD 3, PSA 53.52, QED 0.67
Compound (SMILES): CCCCCCC(C)n1[nH]c(=O)c2c(C)cc(=O)[nH]c21
InChIKey: SNIJEWPMRHCZPH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.37, ALogP 2.86, HBA 3, HBD 2, PSA 70.65, QED 0.8
Compound (SMILES): COc1cc(NC(=O)c2cc(CC(C)C)on2)c(OC)cc1Cl
InChIKey: GKWHUSGRRSYSTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.79, ALogP 3.8, HBA 5, HBD 1, PSA 73.59, QED 0.87
Compound (SMILES): N#C/C(=C/c1ccco1)C(N)=S
InChIKey: YRAHLPVMEYJNGG-XQRVVYSFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 178.22, ALogP 1.47, HBA 3, HBD 1, PSA 62.95, QED 0.42
Compound (SMILES): O=C(c1ccc2c3n(nc2c1)-c1ccccc1CO3)N1CCCCC1
InChIKey: JQBZYTPOHWCTOP-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 333.39, ALogP 3.54, HBA 4, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc32)oc2c1C(=O)CC(C)(C)C2
InChIKey: CISKEPHUMGOMPO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.39, ALogP 3.95, HBA 3, HBD 0, PSA 50.52, QED 0.8
Compound (SMILES): CCCn1nc(NC(=O)CC(C)C)c2cc3ccccc3nc21
InChIKey: GEVOPYRQBDFURJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 310.4, ALogP 3.98, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccco1
InChIKey: XXLNVRGXECGOQP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.72, ALogP 3.8, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CC(C)CCNC(=O)C12CN(Cc3ccccc3)CC1C(c1ccc([N+](=O)[O-])cc1)=NO2
InChIKey: CTRKQUBNIIMGIZ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.51, ALogP 3.36, HBA 6, HBD 1, PSA 97.07, QED 0.51
Compound (SMILES): CCC(C)(C)NC(=O)CCCSc1nc2ccccc2s1
InChIKey: WZMDGWQCOANOEW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.5, ALogP 4.47, HBA 4, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): Cc1ccccc1-c1nnc(SCc2ccc(F)cc2)o1
InChIKey: OYUKMLIKYHZZBC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.36, ALogP 4.48, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NC1CCCCC1
InChIKey: APSOMBILXZWHQR-WYMLVPIESA-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 329.4, ALogP 2.47, HBA 5, HBD 1, PSA 78.5, QED 0.68
Compound (SMILES): C=CCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2sc(CC)cc2c1=O
InChIKey: PKLHRLXSXUKYMP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 10088.75 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 2.92, HBA 8, HBD 2, PSA 106.23, QED 0.32
Compound (SMILES): COc1ccc(C(=O)NN=C(Cc2ccccc2)Cc2ccccc2)cc1OC
InChIKey: OTRYLVKAUKGEFS-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 388.47, ALogP 4.28, HBA 4, HBD 1, PSA 59.92, QED 0.46
Compound (SMILES): O=C1CC(c2ccccc2Cl)=NN(c2ncnc3ccccc23)C1=O
InChIKey: PLKUKHRFCVAQHQ-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 350.77, ALogP 2.99, HBA 5, HBD 0, PSA 75.52, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1ccco1
InChIKey: BBTXSDPZYYJWMK-CMDGGOBGSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2763 nM (pChEMBL 5.559999942779541)
Descriptors: MW 315.35, ALogP 1.63, HBA 4, HBD 3, PSA 83.37, QED 0.46
Compound (SMILES): O=C(/C(=C(\[S-])Nc1ccc(SC(F)F)cc1)[n+]1ccccc1)c1cc(Cl)ccc1Cl
InChIKey: NLKBMPCLHRUFGE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 483.39, ALogP 6.26, HBA 4, HBD 1, PSA 32.98, QED 0.14
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1
InChIKey: RBFAZZXBOAKXHR-DHZHZOJOSA-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 323.4, ALogP 2.37, HBA 5, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: PLTWENXAZYDCEC-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 424.48, ALogP 3.16, HBA 5, HBD 2, PSA 77.67, QED 0.62
Compound (SMILES): N=C1/C(=C\c2ccc(SCc3ccco3)o2)C(=O)N=C2SC=NN12
InChIKey: SARXRMBOHZLQRM-FSIQGLLKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.4, ALogP 3.41, HBA 7, HBD 1, PSA 95.16, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)CSc2ncnc3ccccc23)o1
InChIKey: XFLCRBRJZVQBTH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.34, ALogP 3.51, HBA 5, HBD 0, PSA 55.99, QED 0.42
Compound (SMILES): CC1(C)Cc2c(sc3ncnc(NN=C(S)NCc4ccccc4)c23)CO1
InChIKey: SITZBMBZVJRXGR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 399.55, ALogP 3.95, HBA 6, HBD 3, PSA 71.43, QED 0.27
Compound (SMILES): CCOc1ccc(Cn2c(O)cc(=O)[nH]c2=O)cc1
InChIKey: WTWXDPWEHHLGKK-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 262.26, ALogP 0.69, HBA 5, HBD 2, PSA 84.32, QED 0.85
Compound (SMILES): CCOC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2
InChIKey: YWKLTNVPPNEQGH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.45, ALogP 4.06, HBA 6, HBD 0, PSA 76.12, QED 0.59