lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(N/N=C/c2cc([N+](=O)[O-])c(N3CCC(C)CC3)cc2N2CCC(C)CC2)n1N.Cl
InChIKey: GVQCQRDATWJHAO-SXMBIPSUSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 455.57, ALogP 3.13, HBA 10, HBD 2, PSA 130.74, QED 0.29
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1cccc(C(=O)O)c1
InChIKey: UAVYLFQZLLLTHO-ZVHZXABRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 454.5, ALogP 3.59, HBA 6, HBD 2, PSA 114.29, QED 0.38
Compound (SMILES): Nc1nnc(CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)s1
InChIKey: MFQXMBGRKAHVOD-AWNIVKPZSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 306.31, ALogP 0.72, HBA 8, HBD 2, PSA 136.4, QED 0.47
Compound (SMILES): COc1cc(/C=N/NC(=O)C2=NNC(=O)C2C)ccc1O
InChIKey: CAKHHBKJGKGAJZ-MKMNVTDBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.28, ALogP -0.03, HBA 6, HBD 3, PSA 112.38, QED 0.53
Compound (SMILES): Cc1ccc(Sc2ccc(/C=N/O)cc2[N+](=O)[O-])cc1
InChIKey: GLQPVPOASIGPKW-OQLLNIDSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.33, ALogP 3.86, HBA 5, HBD 1, PSA 75.73, QED 0.4
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(C)nn(-c4ccc(Cl)cc4)c3O)cc2)s1
InChIKey: NPXKENJJDXMZIQ-FSJBWODESA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  25500 nM (pChEMBL 4.5929999351501465)
Descriptors: MW 503.01, ALogP 4.51, HBA 9, HBD 2, PSA 122.36, QED 0.36
Compound (SMILES): Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)cc1O
InChIKey: HCBXGRLYDXWBAC-XSFVSMFZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.4, ALogP 3.07, HBA 4, HBD 3, PSA 64.85, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cc2c3c(c1O)CCCN3CCC2)c1ccccc1O
InChIKey: XRPDZGHUTLBFJI-CIAFOILYSA-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 351.41, ALogP 2.56, HBA 5, HBD 3, PSA 85.16, QED 0.59
Compound (SMILES): O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccccc1O
InChIKey: AHGYABNGGBEPRY-YBFXNURJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.33, ALogP 2.4, HBA 4, HBD 3, PSA 90.79, QED 0.56
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCC(=O)N/N=C/c2ccc[nH]2)c1
InChIKey: VJKSZOBTOWEXDC-YBFXNURJSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.37, ALogP 2.5, HBA 3, HBD 3, PSA 86.35, QED 0.57
Compound (SMILES): Cc1no[n+]([O-])c1COc1ccccc1/C=N/n1nnnc1N
InChIKey: JHHLFXZBAWBUTK-MKMNVTDBSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35874 nM (pChEMBL 4.445000171661377)
Descriptors: MW 316.28, ALogP -0.35, HBA 10, HBD 1, PSA 144.18, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3ccc4[nH]c(O)nc4c3)c2O)cc1
InChIKey: DCVPBLBUZQFRBH-KEBDBYFISA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 347.38, ALogP 3.53, HBA 6, HBD 3, PSA 99.32, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1ccccc1O)N/N=C/c1ccccn1
InChIKey: UMOQCBFOKGPHOJ-GIJQJNRQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.3, ALogP 0.67, HBA 5, HBD 3, PSA 103.68, QED 0.56
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/N(C)c1ccccc1
InChIKey: HXBXALUFSKVNNJ-LDADJPATSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.36, ALogP 3.18, HBA 5, HBD 0, PSA 43.29, QED 0.61
Compound (SMILES): O=C/C(=N\Nc1ccccc1Cl)C(=O)c1ccccc1
InChIKey: UVAQBCAFFKQNTP-NBVRZTHBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.72, ALogP 3.19, HBA 4, HBD 1, PSA 58.53, QED 0.3
Compound (SMILES): COc1cc(/C=N/NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc([N+](=O)[O-])c1O
InChIKey: KOELPKSWMIZYTC-PBWVZGNXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 497.51, ALogP 3.23, HBA 8, HBD 4, PSA 168.18, QED 0.19
Compound (SMILES): C=CCOc1ccccc1/C=c1\sc2nc(=O)c(C)nn2c1=O
InChIKey: MRBZZHQPHWESIY-LCYFTJDESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.37, ALogP 0.93, HBA 7, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc3ccccc3s/c2=N/O)c1
InChIKey: DLGICIKRBTUOMV-JQIJEIRASA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.31, ALogP 3.16, HBA 6, HBD 1, PSA 88.62, QED 0.45
Compound (SMILES): CC1=NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(N(C)C)cc2)/C1=C(\O)OC(C)C
InChIKey: FHVLVMJFZXHAJS-BSYVCWPDSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.53, ALogP 5.15, HBA 5, HBD 1, PSA 62.13, QED 0.72
Compound (SMILES): CSc1n/c(=N/C(C)=O)ss1
InChIKey: WCKBIEKABXQWKU-XQRVVYSFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 206.32, ALogP 1.37, HBA 5, HBD 0, PSA 42.32, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1
InChIKey: LMOJKIYTTKVIHC-XDHOZWIPSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 296.37, ALogP 4.13, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1c[nH]c2ccccc12
InChIKey: QGCPKCLPPNWTLV-REZTVBANSA-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 348.23, ALogP 3.76, HBA 3, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): Cc1n[nH]c(NC=C2C(=O)CC(C)(C)CC2=O)c1-c1ccc(Cl)cc1
InChIKey: YEDMCQSYEAXODW-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 357.84, ALogP 4.29, HBA 4, HBD 2, PSA 74.85, QED 0.63
Compound (SMILES): Cc1nc2sc(-c3ccccc3)cc2c(=O)n1/N=C/N(C)C
InChIKey: ZUZLKSNDVSUMBQ-LICLKQGHSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.4, ALogP 2.79, HBA 5, HBD 0, PSA 50.49, QED 0.55
Compound (SMILES): COc1ccc(/C=C\C(=O)NCC(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIKey: JUEWNXRUTKPSTG-VDNMGETQSA-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 369.38, ALogP 1.39, HBA 6, HBD 4, PSA 120.25, QED 0.33
Compound (SMILES): Cc1nnc(S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1
InChIKey: OMUXJOYQDRNEOP-VXLYETTFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.85, ALogP 3.99, HBA 6, HBD 1, PSA 52.3, QED 0.55
Compound (SMILES): CN(C)c1ccc(/N=C/C=C2\N(C)c3ccccc3C2(C)C)cc1
InChIKey: JWYJYJWDFHHNRC-UAKSEAGPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  13789 nM (pChEMBL 4.860000133514404)
Descriptors: MW 319.45, ALogP 4.77, HBA 3, HBD 0, PSA 18.84, QED 0.76
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c2ccccc2n1
InChIKey: WEBOWIQQSVLNMU-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 350.33, ALogP 2.92, HBA 6, HBD 2, PSA 117.72, QED 0.43
Compound (SMILES): CN(C)c1ccc(/N=C/c2ccco2)cc1
InChIKey: JRYZHBZAMKMHEZ-GXDHUFHOSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 214.27, ALogP 3.1, HBA 3, HBD 0, PSA 28.74, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: JNFMAJFWIHFDOG-CCVNUDIWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 506.99, ALogP 5.77, HBA 5, HBD 2, PSA 57.48, QED 0.26
Compound (SMILES): COc1ccc(/C=N\n2nnc3ccccc32)cc1
InChIKey: XNZVPGGSVXSUSN-GDNBJRDFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.28, ALogP 2.32, HBA 5, HBD 0, PSA 52.3, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2c(CO)cnc(C)c2O)cc1
InChIKey: CLGBVQWRRPVQPL-QGMBQPNBSA-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 315.33, ALogP 1.36, HBA 6, HBD 3, PSA 104.04, QED 0.57
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2ccc(Br)cc2)c1C
InChIKey: SGCLBCAAGJECMI-DJKKODMXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.25, ALogP 3.33, HBA 4, HBD 2, PSA 83.55, QED 0.47
Compound (SMILES): Cc1nnc(C)n1/N=C/c1ccc(-c2ccccc2)cc1
InChIKey: ODDZBALTIPAXCP-LDADJPATSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 276.34, ALogP 3.44, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1cccc(N/N=C/c2ccc(O)cc2)c1
InChIKey: RCOAEHIFUXAUKG-MSKUYSOUSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.4, ALogP 3.31, HBA 6, HBD 4, PSA 106.31, QED 0.39
Compound (SMILES): CSc1nnc(-c2ccccc2/N=C/c2c(C)nn(-c3ccc4ccccc4c3)c2O)c(O)n1
InChIKey: ZZZLCMFFMVFAKP-VULFUBBASA-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 468.54, ALogP 5.07, HBA 9, HBD 2, PSA 109.31, QED 0.27
Compound (SMILES): CCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1OC(C)=O.Cl
InChIKey: RETDGYFISCEZRO-OHGISNTKSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 318.34, ALogP 1.07, HBA 9, HBD 2, PSA 116.65, QED 0.27
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)ccc1Cl
InChIKey: GFXHOXSPAONPJO-YCPBAFNGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.85, ALogP 3.69, HBA 5, HBD 1, PSA 100.18, QED 0.45
Compound (SMILES): Cn1c(/C=N/c2nc3ccccc3[nH]2)nc2ccccc21
InChIKey: QVCXKYPCPHKZGA-LICLKQGHSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.31, ALogP 3.2, HBA 4, HBD 1, PSA 58.86, QED 0.57
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(COc3ccccc3Cl)o2)cc1
InChIKey: BQGDCUBBCXAHON-WSDLNYQXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.82, ALogP 4.28, HBA 5, HBD 1, PSA 73.06, QED 0.49
Compound (SMILES): CCOCCCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: LWVORGVUNADPOT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.75, ALogP 2.53, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CC(/C=C/c1ccccc1F)=N\NC(=O)c1ccccc1
InChIKey: QFTZYNFWNUHNGG-DUPDGBOPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.32, ALogP 3.64, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): COc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(C)cc2)cc1OC
InChIKey: VPWFVKUTGCYCFH-WJTDDFOZSA-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 386.45, ALogP 4.62, HBA 3, HBD 0, PSA 51.13, QED 0.66
Compound (SMILES): COc1cc(/C=N/Nc2nc(O)nnc2C)ccc1O
InChIKey: WKALHYDZUQQREG-AWNIVKPZSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4134 nM (pChEMBL 5.380000114440918)
Descriptors: MW 275.27, ALogP 1.05, HBA 8, HBD 3, PSA 112.75, QED 0.56
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1O
InChIKey: SBPONPYFLUSPHR-WUXMJOGZSA-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 321.25, ALogP -0.2, HBA 10, HBD 3, PSA 168.66, QED 0.39
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1ccc(N2CCOCC2)cc1
InChIKey: QAWUZCAQPFUKTP-PXLXIMEGSA-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 332.4, ALogP 4.13, HBA 4, HBD 1, PSA 45.06, QED 0.73
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccc(O)c(O)c3)CC2)cc1
InChIKey: RKGDDBZIAUEDAP-DEDYPNTBSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3113 nM (pChEMBL 5.510000228881836)
Descriptors: MW 325.41, ALogP 2.56, HBA 5, HBD 2, PSA 59.3, QED 0.67
Compound (SMILES): COc1cccc(/C=N\NC(=O)C2=NNC(=O)C2C)c1O
InChIKey: IHAXRNJDKYABKN-NSIKDUERSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.28, ALogP -0.03, HBA 6, HBD 3, PSA 112.38, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2)o1)c1ccccc1O
InChIKey: AHNMIMJVEMDAKH-XDHOZWIPSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 306.32, ALogP 3.42, HBA 4, HBD 2, PSA 74.83, QED 0.57
Compound (SMILES): CC1=NC2(O)c3ccccc3C(=O)C2(O)/C1=C(/O)OC(C)C
InChIKey: SRHWFLZFMIMNFP-OWBHPGMISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.31, ALogP 1.43, HBA 6, HBD 3, PSA 99.35, QED 0.72
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(-c3cccc(Cl)c3)o2)cc1
InChIKey: ARFHNEJAPQHBIC-RGVLZGJSSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  4730.7 nM (pChEMBL 5.324999809265137)
Descriptors: MW 340.77, ALogP 4.74, HBA 4, HBD 2, PSA 74.83, QED 0.52
Compound (SMILES): COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1O
InChIKey: XPQRYAAEEVHBLQ-VIZOYTHASA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1496 nM (pChEMBL 5.829999923706055)
Descriptors: MW 288.26, ALogP 2.15, HBA 7, HBD 2, PSA 109.88, QED 0.5
Compound (SMILES): C=CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
InChIKey: HVRRYBKKUQWSHY-OEAKJJBVSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 391.5, ALogP 3.53, HBA 5, HBD 2, PSA 63.47, QED 0.28
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCc1c(C)[nH]c2ccccc12
InChIKey: IGZHEYIPQMWXAG-YDZHTSKRSA-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 403.44, ALogP 4.25, HBA 6, HBD 2, PSA 109.34, QED 0.28
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: FZKWOMIHWFCYEI-XMHGGMMESA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 371.4, ALogP 1.85, HBA 7, HBD 1, PSA 104.22, QED 0.45
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/C=C/c1ccco1
InChIKey: HSOJQQIHMCCHMP-MOPJDAFUSA-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 362.42, ALogP 3.76, HBA 7, HBD 2, PSA 84.89, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2ccccc2O)cc1
InChIKey: VQIJGQPVYQKSSH-NTEUORMPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.25, ALogP 2.75, HBA 5, HBD 2, PSA 87.76, QED 0.5
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: FLYVRNTWBAQBNY-MUBRZRMLSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.45, ALogP 3.7, HBA 7, HBD 1, PSA 61.53, QED 0.51
Compound (SMILES): N#Cc1cccc(/N=C/c2c(O)ccc3ccccc23)c1
InChIKey: YYDHTZMSSFTUTH-UDWIEESQSA-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 272.31, ALogP 4.17, HBA 3, HBD 1, PSA 56.38, QED 0.71
Compound (SMILES): O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: JQKWFGRLOQRPKF-VXLYETTFSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 435.23, ALogP 2.93, HBA 6, HBD 3, PSA 133.93, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3O)[nH]n2)o1
InChIKey: UUBPDEVWPORETD-RQZCQDPDSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 310.31, ALogP 2.45, HBA 5, HBD 3, PSA 103.51, QED 0.51
Compound (SMILES): C/C(=N/Nc1nc(-c2ccccc2F)nc2ccccc12)c1ccccc1O
InChIKey: ZGMBWXNFIUNASM-WGARJPEWSA-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 = 8271 nM (pChEMBL 5.079999923706055)
Descriptors: MW 372.4, ALogP 4.98, HBA 5, HBD 2, PSA 70.4, QED 0.39
Compound (SMILES): Cc1ccccc1-c1nc2ccccc2c(=O)n1/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: RMFXCSXURBKJBM-OEAKJJBVSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 384.39, ALogP 4.16, HBA 6, HBD 0, PSA 90.39, QED 0.3
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N\NC(=O)CNc1ccc2c(c1)OCO2
InChIKey: WJZKZBJPEOMXAJ-NKVSQWTQSA-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 350.38, ALogP 2.77, HBA 5, HBD 3, PSA 87.74, QED 0.49
Compound (SMILES): CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C=CC1=O
InChIKey: XTGPABZHVNQSCA-KAMYIIQDSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.3, ALogP 1.83, HBA 5, HBD 0, PSA 72.8, QED 0.62
Compound (SMILES): CCC/C(C)=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: QVBOXQCCRHQMMS-NVNXTCNLSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.34, ALogP 0.56, HBA 8, HBD 1, PSA 86.21, QED 0.66
Compound (SMILES): Oc1c(/C=N/c2ccc(Cl)cc2)cnn1-c1cccc(Cl)n1
InChIKey: NYQWAIXBCOZOLQ-QGMBQPNBSA-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 333.18, ALogP 4.03, HBA 5, HBD 1, PSA 63.3, QED 0.58
Compound (SMILES): O=c1nc2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2nc1-c1ccccc1
InChIKey: ZLESZEOZBWKAAO-PDGQHHTCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 444.43, ALogP 2.89, HBA 9, HBD 0, PSA 120.61, QED 0.31
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(Br)o1
InChIKey: JDRYSMXWTTZHLO-WYMPLXKRSA-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 453.27, ALogP 4.8, HBA 5, HBD 1, PSA 72.42, QED 0.35
Compound (SMILES): Nc1nnc(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)s1
InChIKey: URELFUGYBZRLFD-LNKIKWGQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.2, ALogP 1.19, HBA 9, HBD 3, PSA 156.63, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)cc1
InChIKey: YSARXVQQDBXBJH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 486.64, ALogP 2.61, HBA 7, HBD 2, PSA 90.98, QED 0.2
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CCCO)cc1
InChIKey: DFXBDXAGYGYANR-GXDHUFHOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.31, ALogP 0.98, HBA 4, HBD 2, PSA 64.93, QED 0.58
Compound (SMILES): COc1ccc(/C(C#N)=C/c2ccccn2)cc1
InChIKey: CJMIMAFVXQSAKG-JLHYYAGUSA-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 236.27, ALogP 3.15, HBA 3, HBD 0, PSA 45.91, QED 0.77
Compound (SMILES): Cc1ccccc1NCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: HWTCLWDKHHWPKU-SRZZPIQSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.37, ALogP 3.04, HBA 3, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): CC(/C=N/NC(=O)c1cccnc1)=C\c1ccco1
InChIKey: QYDKBKUMUVAGJL-CCUWFILGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.28, ALogP 2.49, HBA 4, HBD 1, PSA 67.49, QED 0.67
Compound (SMILES): COC(=O)N/N=C/c1cn(CC(C)COc2ccccc2)c2ccccc12
InChIKey: DPHDPRRPFQCDMK-WSDLNYQXSA-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 365.43, ALogP 4.05, HBA 5, HBD 1, PSA 64.85, QED 0.51
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccccn1
InChIKey: FYMLWJAMXQEYLH-RIYZIHGNSA-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 229.24, ALogP 1.75, HBA 4, HBD 1, PSA 67.49, QED 0.64
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)o1
InChIKey: BBIGDQOCZUZLKI-FRKPEAEDSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.29, ALogP 2.39, HBA 5, HBD 1, PSA 73.06, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1
InChIKey: NLVYXUSXGODAPD-WYMPLXKRSA-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 410.86, ALogP 4.42, HBA 5, HBD 2, PSA 96.59, QED 0.48
Compound (SMILES): OC1(c2ccc(F)cc2)CS/C(=N\c2cccnc2)N1Cc1ccco1
InChIKey: ACKLGCIZAVCIRE-PYCFMQQDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.42, ALogP 3.9, HBA 5, HBD 1, PSA 61.86, QED 0.76
Compound (SMILES): O=C1C(/C=N/c2ccccc2O)=C(O)c2ccccc21
InChIKey: JZLYNIACPQFENR-RQZCQDPDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.27, ALogP 3.26, HBA 4, HBD 2, PSA 69.89, QED 0.82
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/c1cccc(Oc2ccccc2)c1
InChIKey: DXFTWWXWGYWTGV-WPWMEQJKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.46, ALogP 5.19, HBA 4, HBD 2, PSA 62.72, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)N/N=C/C2=Cc3ccccc3OC2C)cc1
InChIKey: CLSZALQGDDDUFT-UDWIEESQSA-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 306.37, ALogP 3.58, HBA 3, HBD 1, PSA 50.69, QED 0.7
Compound (SMILES): Fc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1
InChIKey: YLUFEGJYBQSZHC-CXUHLZMHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.27, ALogP 3.15, HBA 3, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIKey: CSTULWDXJNUOOL-UFFVCSGVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.48, ALogP 2.5, HBA 5, HBD 3, PSA 97.97, QED 0.38
Compound (SMILES): Cc1cc(N/N=C/c2cccc(Br)c2)nc2ccccc12
InChIKey: AJRBETIWQJTFET-YBFXNURJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.22, ALogP 4.75, HBA 3, HBD 1, PSA 37.28, QED 0.55
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1cc(C)[nH]n1
InChIKey: HMGGNGFWZMVINS-VZGLCWHJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.41, ALogP 2.82, HBA 7, HBD 2, PSA 80.98, QED 0.55
Compound (SMILES): CCOC(=O)c1c(N)sn(-c2ccccc2C)c1=S
InChIKey: JUUUHEFFBUDHAX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.4, ALogP 3.34, HBA 6, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(=O)N/N=C/c2cccc(OC)c2O)c1O
InChIKey: HGGFKPNZBFGOHM-LQGKIZFRSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 386.36, ALogP 0.72, HBA 8, HBD 4, PSA 141.84, QED 0.33
Compound (SMILES): CCc1nnc(N/N=C/c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)n1N
InChIKey: RRIABCVKWRTOMY-YBFXNURJSA-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.43, ALogP 2.14, HBA 9, HBD 2, PSA 127.5, QED 0.34
Compound (SMILES): COc1ccc(OC)c(/C=N/c2ccccc2-c2nc3ccccc3[nH]2)c1
InChIKey: GUGBGOIMSXTDFF-OEAKJJBVSA-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 357.41, ALogP 5, HBA 4, HBD 1, PSA 59.5, QED 0.51