lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C/c3ccccc3)c2=O)=N1
InChIKey: MONIZKDGSOVJSD-RCCKNPSSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.54, ALogP 3.78, HBA 6, HBD 1, PSA 76.6, QED 0.51
Compound (SMILES): CCOC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: VBGDKFQXGPPXFG-RIYZIHGNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.25, ALogP 2.25, HBA 3, HBD 2, PSA 66.48, QED 0.63
Compound (SMILES): CC1CCCC/C1=N\NS(=O)(=O)c1ccc(Br)cc1
InChIKey: UFKAWKPRQKMKDU-FYWRMAATSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 345.26, ALogP 3.29, HBA 3, HBD 1, PSA 58.53, QED 0.85
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: AHHUWLPSBWROLM-JJJRJKGESA-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 471.59, ALogP 4.65, HBA 9, HBD 1, PSA 110.38, QED 0.2
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(N(C)C)cc2)c(OC)c1
InChIKey: VUIKSCNZISZPCD-OEAKJJBVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.46, ALogP 2.9, HBA 6, HBD 2, PSA 92.26, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/N1CCOCC1
InChIKey: IKKKZBSPJWVTJY-LFIBNONCSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 286.34, ALogP 1.55, HBA 6, HBD 1, PSA 62.88, QED 0.87
Compound (SMILES): C/N=C1\c2ccccc2CN1c1cccc(C(=O)OC)c1
InChIKey: KCBFTSOINRMBJZ-FBMGVBCBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.33, ALogP 2.87, HBA 3, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1C(C)C
InChIKey: WQYBSIXJRLJKJP-OMCISZLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.4, ALogP 1.49, HBA 10, HBD 2, PSA 137.11, QED 0.52
Compound (SMILES): CCC(C)/C(C)=N/NC(=O)CSc1nc2ccccc2[nH]1
InChIKey: AWPBOUKQBDKNOZ-WOJGMQOQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.42, ALogP 3.19, HBA 4, HBD 2, PSA 70.14, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(C(=O)N/N=C(\C)c2ccc(OC)c(OC)c2)cc1
InChIKey: LOXHQRONANXMPA-PXLXIMEGSA-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 369.47, ALogP 3.7, HBA 5, HBD 1, PSA 63.16, QED 0.57
Compound (SMILES): CN1c2ccccc2C(O)=C(/C=N/c2ccc(F)cc2)S1(=O)=O
InChIKey: WZZYSOMSPQEJMV-VCHYOVAHSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.36, ALogP 3.23, HBA 4, HBD 1, PSA 69.97, QED 0.86
Compound (SMILES): CCOC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F
InChIKey: YBQNZFZTWPWOKO-HQYXKAPLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.17, ALogP 2.46, HBA 3, HBD 1, PSA 50.69, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1Cl
InChIKey: NTJYMCBJYUICKU-LPYMAVHISA-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 401.85, ALogP 2.34, HBA 5, HBD 1, PSA 80.23, QED 0.59
Compound (SMILES): CCOc1ccc(Oc2c(/C=N/NC(=O)C3CC3)c(C)nn2-c2ccccc2)cc1
InChIKey: ROMFXMMCCBOZHL-BUVRLJJBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.47, ALogP 4.23, HBA 6, HBD 1, PSA 77.74, QED 0.45
Compound (SMILES): CCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIKey: UCYLZPBYKHEDGP-DHRITJCHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.45, ALogP 2.97, HBA 7, HBD 2, PSA 111.08, QED 0.39
Compound (SMILES): COc1cc(Br)cc(/C=N\c2cccc(C(F)(F)F)c2)c1O
InChIKey: ABXMVSRKEJYYIC-ZBKNUEDVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.16, ALogP 4.93, HBA 3, HBD 1, PSA 41.82, QED 0.77
Compound (SMILES): Cc1ccc(C)c(/C=N/NC(=S)NC(C)C)c1
InChIKey: YBCONZVUKUFMEV-RIYZIHGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.38, ALogP 2.51, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): CCC/C(=N\NC(=O)Cc1csc(N2CCOCC2)n1)c1ccccc1
InChIKey: TYQXGZQTDMJADN-HEHNFIMWSA-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 372.49, ALogP 2.84, HBA 6, HBD 1, PSA 66.82, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1cc2ccccc2nc1Cl
InChIKey: CTEVVGAECWBNSP-VCHYOVAHSA-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 326.74, ALogP 4.24, HBA 5, HBD 1, PSA 80.42, QED 0.34
Compound (SMILES): CN(/N=C/c1ccc(C(C)(C)C)cc1)C1=NCCN1
InChIKey: OCULNCOAZKRYLE-WOJGMQOQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 258.37, ALogP 2.21, HBA 4, HBD 1, PSA 39.99, QED 0.65
Compound (SMILES): Cc1cnc(C(=O)OCC(=O)/N=c2\sccn2Cc2ccccc2Cl)cn1
InChIKey: PZGFXQFYYVMZBD-PYCFMQQDSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 402.86, ALogP 2.63, HBA 7, HBD 0, PSA 86.44, QED 0.61
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1c[nH]c2ccccc12
InChIKey: OGPRUWHICIDGEX-UYRXBGFRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.41, ALogP 3.18, HBA 3, HBD 2, PSA 74.32, QED 0.57
Compound (SMILES): CC[N+](C)(CC)CCC/C(=N/O)C(O)(c1ccccc1)c1ccccc1.[I-]
InChIKey: UWEOQGBQZLXXFI-VZXGSGAOSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.5, ALogP 4.02, HBA 3, HBD 2, PSA 52.82, QED 0.31
Compound (SMILES): COc1ccccc1/N=C1\SC(C)CN1C(=O)C1CCC1
InChIKey: BJFNFLHTWLZHFS-MSUUIHNZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.42, ALogP 3.45, HBA 4, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1
InChIKey: ARRHTJXBWDYMTK-PXLXIMEGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.52, ALogP 2.48, HBA 5, HBD 2, PSA 90.87, QED 0.5
Compound (SMILES): C=CCOc1ccc(/C(CC)=N/O)cc1OC
InChIKey: DRFVIOAEJXHUGJ-SDNWHVSQSA-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 235.28, ALogP 2.85, HBA 4, HBD 1, PSA 51.05, QED 0.36
Compound (SMILES): COc1ccc(N=C(C)N(C)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1.I
InChIKey: JHLNYNQTTUUNTO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.91, ALogP 3.31, HBA 4, HBD 1, PSA 71, QED 0.58
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c1
InChIKey: XOXOGWHRRDLQMJ-AFUMVMLFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.42, ALogP 4.37, HBA 4, HBD 1, PSA 67.24, QED 0.43
Compound (SMILES): Cn1c(N/N=C/c2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIKey: KRAXNCNXVYNIKJ-VCHYOVAHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.41, ALogP 2.93, HBA 6, HBD 1, PSA 59.28, QED 0.6
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIKey: KQMNZWQENYLPSX-DNTJNYDQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.3, ALogP 2.03, HBA 5, HBD 1, PSA 72.69, QED 0.66
Compound (SMILES): CC(C)=CCC/C(C)=C/C=N/NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: DCVHIRLMZUUDEG-JOEZZVDMSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 315.37, ALogP 4, HBA 4, HBD 1, PSA 84.6, QED 0.36
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccncc3)c2)c1
InChIKey: JESWWKBWGVYTIC-OEAKJJBVSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 358.4, ALogP 3.41, HBA 4, HBD 2, PSA 83.45, QED 0.54
Compound (SMILES): Cc1ccc(/C=N/N2C(=O)c3ccccc3NC2c2ccc(C)cc2)cc1
InChIKey: VFYVXUGWRNWRCS-BUVRLJJBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.44, ALogP 4.9, HBA 3, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): CN(C)C(C/C=N/OCc1ccccc1Cl)=C(C#N)C#N
InChIKey: XCHGJBMVUUEZFX-UFWORHAWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.77, ALogP 3.1, HBA 5, HBD 0, PSA 72.41, QED 0.46
Compound (SMILES): N#CCC(=O)N/N=C/c1ccccc1Cl
InChIKey: XDSPOYNCHBFWFL-NTUHNPAUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 221.65, ALogP 1.7, HBA 3, HBD 1, PSA 65.25, QED 0.62
Compound (SMILES): N#Cc1ccc(C(=O)N/N=C/c2cn(CC(=O)O)c3ccccc23)c(F)c1
InChIKey: HDQLNJCDWNSLGE-LSFURLLWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.34, ALogP 2.5, HBA 5, HBD 2, PSA 107.48, QED 0.54
Compound (SMILES): O=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: BPGLFOBCTJGGAP-RWEWTDSWSA-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 446.53, ALogP 3.36, HBA 4, HBD 0, PSA 82.41, QED 0.72
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2cccs2)cc1
InChIKey: DKGGXSRZRBVNOU-OQLLNIDSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.41, ALogP 3.19, HBA 7, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): CCCN1C(=O)/C(=c2\s/c(=C3\C=Cc4ccccc4N3CC)c(=O)n2-c2ccccc2)SC1=S
InChIKey: GFTIHFVMSWYWTK-OWQPAALXSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 505.69, ALogP 3.94, HBA 7, HBD 0, PSA 45.55, QED 0.5
Compound (SMILES): COC(=O)COc1ccc(/C=N/NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1
InChIKey: BNBBFTGNLHTAEL-WGOQTCKBSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 511.56, ALogP 2.59, HBA 8, HBD 1, PSA 123.6, QED 0.24
Compound (SMILES): CCOc1cc(/C=N\NC(=O)OC)ccc1OC(=O)c1ccco1
InChIKey: BVLBWKIUVMIJRQ-YVLHZVERSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.31, ALogP 2.59, HBA 7, HBD 1, PSA 99.36, QED 0.38
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1F
InChIKey: VSMQSUVRUZWDCC-SRZZPIQSSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.79, ALogP 3.74, HBA 4, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1
InChIKey: ZRNRXCSMFRBTSK-LDADJPATSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.42, ALogP 0.89, HBA 10, HBD 1, PSA 101.14, QED 0.6
Compound (SMILES): COc1ccc(/C=N/n2cncn2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: TTZQBZLVDIWQQY-YAXRCOADSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.3, ALogP 1.32, HBA 9, HBD 0, PSA 113.26, QED 0.38
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2c(ccc3ccccc32)oc1=O
InChIKey: KNRJSECZTYLIPA-WSDLNYQXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.37, ALogP 4.6, HBA 8, HBD 1, PSA 140.88, QED 0.16
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC
InChIKey: BBYRIVDZEPWWFW-ZBJSNUHESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.46, ALogP 4.47, HBA 6, HBD 1, PSA 77.35, QED 0.73
Compound (SMILES): O=C(N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C1COc2ccccc2O1
InChIKey: WRKGUVAXLIASQU-NHDPSOOVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.36, ALogP 3.14, HBA 7, HBD 1, PSA 116.2, QED 0.4
Compound (SMILES): C#CCOc1c(Br)cc(/C=N\NC(=O)CN2CCOCC2)cc1OCC
InChIKey: GCVJWKDLOOBZOI-NDENLUEZSA-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 424.3, ALogP 1.64, HBA 6, HBD 1, PSA 72.39, QED 0.39
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2ccc(Br)cc2)c1O
InChIKey: XXKAPYBGSWCLFA-CNHKJKLMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.2, ALogP 2.11, HBA 5, HBD 3, PSA 94.81, QED 0.57
Compound (SMILES): COc1nc(N/N=C/c2ccc(C)cc2)nc(N2CCCCC2)n1
InChIKey: ZVWNVSYVAGWVGB-LDADJPATSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.4, ALogP 2.62, HBA 7, HBD 1, PSA 75.53, QED 0.67
Compound (SMILES): COc1cc(/C=N/n2nnnc2N)cc(OC)c1OC
InChIKey: DNDXLHASZYEMCI-AWNIVKPZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.27, ALogP 0.16, HBA 9, HBD 1, PSA 109.67, QED 0.78
Compound (SMILES): CCOc1ccccc1/C=N/NC(=O)c1cccc(Cl)c1
InChIKey: ZQCSVSUWNPYHQZ-WOJGMQOQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.76, ALogP 3.5, HBA 3, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccco1
InChIKey: HDVJJSVOZUJWOG-SRZZPIQSSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 365.35, ALogP 2.67, HBA 7, HBD 1, PSA 103.02, QED 0.31
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: YMXPRQQHKZCVOY-YDZHTSKRSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.41, ALogP 3.82, HBA 5, HBD 2, PSA 84.06, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)CN(c3ccc(C)cc3C)S(C)(=O)=O)c2C)cc1
InChIKey: MAOYSSCBXUUFQL-CVKSISIWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.61, ALogP 3.94, HBA 5, HBD 1, PSA 83.77, QED 0.42
Compound (SMILES): Brc1ccccc1/C=N/Nc1ccccn1
InChIKey: SGSPROIRLDALLE-OQLLNIDSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.14, ALogP 3.29, HBA 3, HBD 1, PSA 37.28, QED 0.69
Compound (SMILES): CC1(C)CC(O)=C(C(=S)Nc2ccccc2)/C(=N/C2CC(C)(C)NC(C)(C)C2)C1
InChIKey: LOVBBJDKLXSQGH-XIEYBQDHSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 413.63, ALogP 5.81, HBA 4, HBD 3, PSA 56.65, QED 0.55
Compound (SMILES): C=CCN1C(=O)CS/C1=N/c1ccc(C(=O)O)cc1
InChIKey: CFQNVNIGKFVADR-BUHFOSPRSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 276.32, ALogP 2.13, HBA 4, HBD 1, PSA 69.97, QED 0.86
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)N/N=C/c2ccccc2)n(C)c1=O
InChIKey: HGCGRFPGSORZEN-VXLYETTFSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.37, ALogP -0.03, HBA 8, HBD 1, PSA 103.28, QED 0.51
Compound (SMILES): C/C(=N/CC1CCNCC1)C1=C(O)CC(C)(C)CC1=O
InChIKey: GGOBGZFMESATAQ-WQRHYEAKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.4, ALogP 2.65, HBA 4, HBD 2, PSA 61.69, QED 0.78
Compound (SMILES): Cc1cccc(C)c1-n1c(C)cc(/C=N/NC(=O)c2ccncc2)c1C
InChIKey: GTHDNWWPSLNDPT-YDZHTSKRSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 346.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/[C@@H](OC)[C@H](C)/C=C/CC(=O)OC)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: BPWPDBQKMAKHJI-XAWLFGKHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 562.66, ALogP 4.07, HBA 10, HBD 1, PSA 123.14, QED 0.1
Compound (SMILES): O=C(CO/N=C/c1ccc2c(c1)OCO2)Nc1cccc(Br)c1
InChIKey: QMWJWOTXYXRCMG-QGMBQPNBSA-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 377.19, ALogP 3.17, HBA 5, HBD 1, PSA 69.15, QED 0.64
Compound (SMILES): COc1ccc(/C=N/NC(=O)CNC(=O)/C=C/c2ccccc2OC)cc1
InChIKey: KXBZTAFHVSLLBH-OGCVIRRGSA-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 367.41, ALogP 1.98, HBA 5, HBD 2, PSA 89.02, QED 0.42
Compound (SMILES): CN(C)/C=N/c1nc(-c2ccc3c(c2)OCO3)cs1
InChIKey: AHYPQQDJTFMEJW-VGOFMYFVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.33, ALogP 2.76, HBA 5, HBD 0, PSA 46.95, QED 0.64
Compound (SMILES): CCN1C(=O)/C(=c2\s/c(=C3\Sc4ccccc4N3C)c(=O)n2C)N(C)C1=S
InChIKey: WJFRXVLFWDAQCL-OHCYLCFFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 418.57, ALogP 0.94, HBA 7, HBD 0, PSA 48.79, QED 0.64
Compound (SMILES): COc1ccc(-c2[nH]ncc2/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: NTFIDZRYJAJSIT-JAIQZWGSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.85, ALogP 3.05, HBA 5, HBD 2, PSA 96.44, QED 0.5
Compound (SMILES): COc1cc(/C=N/Nc2ccccc2)ccc1OC(=O)c1cccs1
InChIKey: FLHXICQAXOPOAX-DEDYPNTBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.42, ALogP 4.42, HBA 6, HBD 1, PSA 59.92, QED 0.31
Compound (SMILES): CCOC(=O)c1c(/N=C/N(C)C)c(C#N)c2n1CCCC2
InChIKey: MZJYKUBJAKVQSO-LICLKQGHSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 288.35, ALogP 2.09, HBA 5, HBD 0, PSA 70.62, QED 0.48
Compound (SMILES): COc1ccc(N(CC(=O)N/N=C/c2cccc(OC)c2OC)S(=O)(=O)c2ccccc2)cc1
InChIKey: CEXSORPAGBXSMJ-PCLIKHOPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 483.55, ALogP 3.06, HBA 7, HBD 1, PSA 106.53, QED 0.35
Compound (SMILES): CC/N=C1/S/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)C(=O)N1CC
InChIKey: WSNFWXSZPNRVJX-NOQVSKCTSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.53, ALogP 2.72, HBA 6, HBD 1, PSA 75.93, QED 0.53
Compound (SMILES): COc1cc(/C=N\NC(=O)c2ccc(-c3ccccc3)cc2)ccc1OCC(N)=O
InChIKey: DHBHREXEVRULFF-QFEZKATASA-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 403.44, ALogP 2.99, HBA 5, HBD 2, PSA 103.01, QED 0.45
Compound (SMILES): C/C(=N\NC(=O)Cc1csc(N2CCOCC2)n1)c1ccc(Cl)c(Cl)c1
InChIKey: NUSTYJFIMBMJKE-SRZZPIQSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.33, ALogP 3.37, HBA 6, HBD 1, PSA 66.82, QED 0.6
Compound (SMILES): CCC(=O)Nc1ccc(/C(C)=N\NC(=O)c2ccc(OC)cc2)cc1
InChIKey: ASJYKIRSFVJRHQ-BKUYFWCQSA-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 339.4, ALogP 3.2, HBA 4, HBD 2, PSA 79.79, QED 0.63
Compound (SMILES): CCC(C)c1ccccc1/N=C/c1ccc2c(c1)OCO2
InChIKey: CYWABWHJPGYLKN-YBFXNURJSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.36, ALogP 4.68, HBA 3, HBD 0, PSA 30.82, QED 0.76
Compound (SMILES): O=C(O)/C(=C\C(=O)c1ccccc1)Nc1ccccc1
InChIKey: YHFPFWGKTZTMBI-SDNWHVSQSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.28, ALogP 2.95, HBA 3, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): C/C(=N\OC(=O)c1ccc(F)cc1)c1sc(-c2ccccc2)nc1C
InChIKey: TVADFMSOCYRRNB-LPYMAVHISA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.41, ALogP 4.84, HBA 5, HBD 0, PSA 51.55, QED 0.38
Compound (SMILES): Cc1nc2scc(-c3ccco3)c2c(=O)n1/N=C/N(C)C
InChIKey: VKTVDNLZLXGAEM-OVCLIPMQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.36, ALogP 2.38, HBA 6, HBD 0, PSA 63.63, QED 0.55
Compound (SMILES): Cc1nn(CC(=O)N/N=C/c2cccs2)c(C)c1[N+](=O)[O-]
InChIKey: XRTNNKAOVLZBAZ-AWNIVKPZSA-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 307.33, ALogP 1.62, HBA 7, HBD 1, PSA 102.42, QED 0.51
Compound (SMILES): COC(=O)c1ccc(/N=C2\C(Cl)=C(O)OC2OC(=O)c2ccccc2)cc1
InChIKey: QIMVLNZYLGDHGO-RCCKNPSSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.78, ALogP 3.72, HBA 7, HBD 1, PSA 94.42, QED 0.8
Compound (SMILES): Cc1cc(O)c(/C=N/Nc2ccccc2)c(=O)o1
InChIKey: MFCAPTDVCVBYBD-RIYZIHGNSA-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 244.25, ALogP 2.1, HBA 5, HBD 2, PSA 74.83, QED 0.64
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc1
InChIKey: YOLXLXJXQFDAKG-HYARGMPZSA-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 395.49, ALogP 3.27, HBA 7, HBD 1, PSA 81.4, QED 0.38
Compound (SMILES): C/C(=N\NC(=O)C1CC1)c1ccc2c(c1)OCCO2
InChIKey: HHTLDRAKJIUCGO-OQLLNIDSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.29, ALogP 1.71, HBA 4, HBD 1, PSA 59.92, QED 0.66
Compound (SMILES): COc1cc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc(OC)c1O
InChIKey: ZIVUWSQENFGCPQ-AERZKKPOSA-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 375.73, ALogP 3.92, HBA 6, HBD 2, PSA 75.97, QED 0.61
Compound (SMILES): COc1cc(C(=O)N/N=C(\C)Cn2nc([N+](=O)[O-])cc2C)ccc1O
InChIKey: PDDCKEDFQSLYSS-CXUHLZMHSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 347.33, ALogP 1.62, HBA 8, HBD 2, PSA 131.88, QED 0.46
Compound (SMILES): Cc1ccccc1Nc1c(N)c(=O)oc2ccccc12
InChIKey: UAGLIIBCANVXKM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.3, ALogP 3.43, HBA 4, HBD 2, PSA 68.26, QED 0.7
Compound (SMILES): Cc1nn(C)c(C)c1/C=N/N=C1\CCC2C3CCc4cc(O)ccc4C3CCC12C
InChIKey: QQBKZPLGKBYNRX-GKHFXRNLSA-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 404.56, ALogP 5.07, HBA 5, HBD 1, PSA 62.77, QED 0.56
Compound (SMILES): CCCNC(=O)C/C(C)=N/NC(=O)COc1ccc(C)cc1Br
InChIKey: AHMRKQAXCZSUPC-XDHOZWIPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.27, ALogP 2.54, HBA 4, HBD 2, PSA 79.79, QED 0.53
Compound (SMILES): Cc1c(/N=C/c2cc3c(cc2Cl)OCO3)c(=O)n(-c2ccccc2)n1C
InChIKey: DOBGRWYDJGQMNP-UFFVCSGVSA-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 = 2796.9 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.81, ALogP 3.62, HBA 6, HBD 0, PSA 57.75, QED 0.66
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cccs1
InChIKey: OVLLUMPISPDZOY-LICLKQGHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.37, ALogP 3.48, HBA 5, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): COC(=O)C1=C(N)n2c(s/c(=C\c3cccnc3)c2=O)=C(C(=O)OC)C1c1cccnc1
InChIKey: AFRZVJRINSHQDZ-ZROIWOOFSA-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 450.48, ALogP -0.05, HBA 10, HBD 1, PSA 126.4, QED 0.55
Compound (SMILES): Sc1nncn1/N=C/c1cccc(Oc2ccccc2)c1
InChIKey: FZLOFGGQWPILIQ-LICLKQGHSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.36, ALogP 3.24, HBA 6, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): CC(/C=C/c1cccc([N+](=O)[O-])c1)=N/NC(=O)c1cccnc1
InChIKey: IGPPGDZUXAZAEQ-COKRBVQGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.31, ALogP 2.81, HBA 5, HBD 1, PSA 97.49, QED 0.52