lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)NCc2ccco2)c(Br)c1
InChIKey: QMEFGYCOGPJKNT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.26, ALogP 4.03, HBA 3, HBD 1, PSA 51.47, QED 0.87
Compound (SMILES): CN(C)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2C1c1ccncc1
InChIKey: DGXNRHOAPBHXCX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 367.38, ALogP 2.43, HBA 5, HBD 0, PSA 66.65, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccc(C)cc3)o2)cc1
InChIKey: SWNKSICGUPMYOF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 364.4, ALogP 4.38, HBA 4, HBD 2, PSA 80.57, QED 0.68
Compound (SMILES): COCC(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2
InChIKey: UUFQPZKQSZMCKL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.38, ALogP 2.24, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c3ccccc3n2)cc1
InChIKey: TVLKKLKAFVRFTA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 523.62, ALogP 5.67, HBA 6, HBD 2, PSA 113.94, QED 0.3
Compound (SMILES): Cc1nc2c3cc(F)ccc3n(Cc3ccccc3)c2s1
InChIKey: BQZQRSUGEGIQMO-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 296.37, ALogP 4.75, HBA 3, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): CCC(C)N1C(=O)/C(=C/NNC(=O)c2ccncc2)C(=O)NC1=S
InChIKey: ILEULSHQMGAUCF-DHZHZOJOSA-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.4, ALogP 0.24, HBA 6, HBD 3, PSA 103.43, QED 0.31
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCN(c2ccccc2)CC1
InChIKey: UVPFMOQJDMJGBY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.42, ALogP 3.37, HBA 5, HBD 0, PSA 49.58, QED 0.73
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIKey: FYGANZNGKJHQAF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.51, ALogP 3.9, HBA 5, HBD 3, PSA 117.36, QED 0.48
Compound (SMILES): Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: HTAUVJPDFDVVHV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 252.34, ALogP 4.06, HBA 3, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): COc1ccccc1OCc1cc(C(=O)N2C[C@H]3C[C@H]4C[C@@H](C3)C[C@H]2C4)no1
InChIKey: JLMMZNGLFRXHKC-ZYGGUILKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.46, ALogP 3.91, HBA 5, HBD 0, PSA 64.8, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3cccnc3)nc3c(C)c(C)ccc23)c(OC)c1
InChIKey: PIJQYINBGWXRMC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 5.18, HBA 5, HBD 1, PSA 73.34, QED 0.49
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C1CC2C(CC(O)C(OC)C2CO)CN1CC3
InChIKey: YCLAQLTVHNAEEQ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 386.49, ALogP 2.1, HBA 5, HBD 3, PSA 77.95, QED 0.75
Compound (SMILES): COc1ccccc1C(N)=S
InChIKey: YNEHBLLUZJTDOL-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 167.23, ALogP 1.33, HBA 2, HBD 1, PSA 35.25, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NNc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1
InChIKey: MXEZZRYSJBBRPX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 526.42, ALogP 4.07, HBA 6, HBD 2, PSA 104.29, QED 0.37
Compound (SMILES): CCCc1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: OMQUCSOKBPQOOW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 316.79, ALogP 3.37, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIKey: XPLMUILWMKXENK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 499.39, ALogP 3.06, HBA 7, HBD 0, PSA 83.7, QED 0.43
Compound (SMILES): COC(=O)c1ccc(CSc2nc(-c3ccccc3)cs2)o1
InChIKey: CKSRMHFIWJOOHI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.42, ALogP 4.48, HBA 6, HBD 0, PSA 52.33, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(Cc3ccccc3)n3cccc3)CC2)cc1
InChIKey: QWWHKDVCQMSKGJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 3.63, HBA 4, HBD 0, PSA 37.71, QED 0.65
Compound (SMILES): Cc1cccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)nc2S)c1
InChIKey: HPWLNTYCZYPGFK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 311.37, ALogP 4.04, HBA 5, HBD 1, PSA 60.96, QED 0.45
Compound (SMILES): COCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1O
InChIKey: UZBLRFNGCPWRRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 441.51, ALogP 2.46, HBA 6, HBD 2, PSA 108.83, QED 0.55
Compound (SMILES): N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc(SCC(=O)O)cc12
InChIKey: BGYDUWHYSPAIGF-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 > 7450 nM (pChEMBL 5.127999782562256)
Descriptors: MW 358.43, ALogP 1.83, HBA 8, HBD 3, PSA 142.15, QED 0.7
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2ccc2cccnc32)cc1OC
InChIKey: YMSVDEVETXMGSR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 359.39, ALogP 3.47, HBA 6, HBD 1, PSA 90.39, QED 0.77
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNc1cccc(Cl)c1
InChIKey: YBOZAVMMHVQXGU-ATVHPVEESA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.8, ALogP 4.35, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCC2CCCO2)c1
InChIKey: CUZXYDBOYIURJR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13100 nM (pChEMBL 4.882999897003174)
Descriptors: MW 428.45, ALogP 2.56, HBA 7, HBD 3, PSA 131.83, QED 0.41
Compound (SMILES): COc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)n[nH]c1C
InChIKey: ZHTKQZWYGLKFPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.51, ALogP 3.18, HBA 5, HBD 2, PSA 104.39, QED 0.6
Compound (SMILES): CC(COc1cccc2ccccc12)CN1CCN(C)CC1
InChIKey: UZAKPJWEDZHORJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.43, ALogP 3.1, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Cc1cc(Cl)cc(Cl)c1OCCOc1cccc2cccnc12
InChIKey: PRZIYBVMQGXKGC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.23, ALogP 5.31, HBA 3, HBD 0, PSA 31.35, QED 0.59
Compound (SMILES): COC(=O)C(C)Sc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIKey: XYJVPFYIYOSDTD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.36, ALogP 2.58, HBA 7, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): CCOc1c2ccc(C(=O)NCCc3cccs3)cc2nn1CC
InChIKey: QQJYULUXUZLTGT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.45, ALogP 3.49, HBA 5, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): CC(=O)N1CCC(=NNc2nc3ccccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: HTZUYKVXRRVYCW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 271.32, ALogP 1.97, HBA 4, HBD 2, PSA 73.38, QED 0.82
Compound (SMILES): Cc1ccc(-n2cc(CNCCn3nc(C)cc3C)c(-c3ccc(F)cc3)n2)cc1
InChIKey: SCKXXJKTIMSHFN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.51, ALogP 4.59, HBA 5, HBD 1, PSA 47.67, QED 0.46
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)n1
InChIKey: JARXULFGFSTCKZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.81, ALogP 3.84, HBA 6, HBD 1, PSA 85.09, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)N3CCN(c4ncccn4)CC3)c(C)o2)cc1
InChIKey: KPMVTXOTPXOOSD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 439.54, ALogP 2.35, HBA 7, HBD 0, PSA 98.42, QED 0.54
Compound (SMILES): Cc1cccc(-n2ncc3c(NCCN4CCOCC4)ncnc32)c1
InChIKey: LUBVYDYCEQFPBN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.42, ALogP 1.87, HBA 7, HBD 1, PSA 68.1, QED 0.77
Compound (SMILES): CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1O
InChIKey: XSBUPAOSOFKVFX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.55, ALogP 4.52, HBA 8, HBD 2, PSA 92.93, QED 0.41
Compound (SMILES): CCOC(=O)CSc1ccc2nnc(-c3ccncc3)n2n1
InChIKey: BWQHFWJAPDZFFG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.36, ALogP 1.84, HBA 8, HBD 0, PSA 82.27, QED 0.52
Compound (SMILES): COc1ccc(OCc2nc3c4cc(OC)c(OC)cc4nc(S)n3n2)cc1
InChIKey: BLDQOOUOTLORKG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.44, ALogP 3.17, HBA 9, HBD 1, PSA 80, QED 0.39
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4ccccn4)CC3)c3ccccc3c2=O)cc1Cl
InChIKey: WQHIHOVDDWJMJK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 532.99, ALogP 2.52, HBA 8, HBD 1, PSA 109.66, QED 0.41
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCN(CC(=O)N(C)C)CC1
InChIKey: LYQQKZLHKJFGCM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.54, ALogP 3.52, HBA 5, HBD 0, PSA 52.82, QED 0.61
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1C1C=CCCC1
InChIKey: MVNXSXDTXPPBSC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.35, ALogP 2.09, HBA 5, HBD 2, PSA 99.62, QED 0.7
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)Cc1ccccc1
InChIKey: OEWLPZUQTCOEMF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 267.39, ALogP 2.78, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): CC1(C)OC(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)O1
InChIKey: KKYNHDQGFRBQTE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.75, ALogP 3.52, HBA 6, HBD 1, PSA 103.04, QED 0.5
Compound (SMILES): CN(C)c1ccc(C(=O)/C=C/c2ccco2)cc1
InChIKey: UNYGDCTUOSFBMJ-MDZDMXLPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 241.29, ALogP 3.24, HBA 3, HBD 0, PSA 33.45, QED 0.61
Compound (SMILES): O=C(Nc1cccc2ccccc12)OC1C=CS(=O)(=O)C1
InChIKey: UEQBPORZDQBLCV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 303.34, ALogP 2.7, HBA 4, HBD 1, PSA 72.47, QED 0.93
Compound (SMILES): Br.CCn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21
InChIKey: DNFRYQPHJCVLSW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.27, ALogP 3.65, HBA 5, HBD 1, PSA 50.78, QED 0.71
Compound (SMILES): CC(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: XKBPOSPJPVGHGO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells under phasic pulse 1 by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.93, ALogP 4, HBA 6, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): CCOc1ccc(N2C(=O)CC(NCCNc3ccc(C(=O)c4cccs4)cc3)C2=O)cc1
InChIKey: UAUQVZOWLCQVSE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 463.56, ALogP 3.71, HBA 7, HBD 2, PSA 87.74, QED 0.27
Compound (SMILES): CCCCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1
InChIKey: FREILWSEABWCLG-JXMROGBWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.59, ALogP 3.61, HBA 6, HBD 0, PSA 70.16, QED 0.31
Compound (SMILES): O=Cc1ccc(-c2ccc(Cl)cc2Cl)[nH]1
InChIKey: SFCHNSMCZGBOTP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 240.09, ALogP 3.8, HBA 1, HBD 1, PSA 32.86, QED 0.8
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Oc1ccccc1F
InChIKey: XVORXSKXKXDCBX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.36, ALogP 3.39, HBA 7, HBD 0, PSA 79.13, QED 0.65
Compound (SMILES): CC(C)(C)c1cc[n+](/C(C([S-])=NC2CC2)=C(/O)c2ccc(Cl)s2)cc1
InChIKey: WAFLVYVQTAKPON-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.98, ALogP 4.98, HBA 4, HBD 1, PSA 36.47, QED 0.26
Compound (SMILES): Cc1cc(SCC(N)=O)nc(SCC(=O)c2ccccc2)n1
InChIKey: DAROBQBBWUPLNL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.44, ALogP 2.34, HBA 6, HBD 1, PSA 85.94, QED 0.36
Compound (SMILES): Cc1ccc(C(OCC(O)CNCc2ccc(F)cc2)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: OXBVCEIVBXGOLO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 379.48, ALogP 4.39, HBA 3, HBD 2, PSA 41.49, QED 0.58
Compound (SMILES): COc1ccc(C(=O)/C(=C\c2ccco2)N2C=CC=CC2=C(C#N)C#N)cc1
InChIKey: JFKFQMKJUPIWAU-FYJGNVAPSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 2013 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.38, ALogP 4.2, HBA 6, HBD 0, PSA 90.26, QED 0.45
Compound (SMILES): Cc1cc(C(=O)CSc2ncccn2)c(C)n1Cc1ccco1
InChIKey: LEXHQYYEOGWFKR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.41, ALogP 3.51, HBA 6, HBD 0, PSA 60.92, QED 0.39
Compound (SMILES): COc1cccc(OCC(O)CN(CCO)Cc2ccccc2)c1.Cl
InChIKey: TUHCTGZFYHCHEY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.41, ALogP 1.93, HBA 5, HBD 2, PSA 62.16, QED 0.7
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2ccc(F)cc2)N2CCN(C)CC2)c1C
InChIKey: GWRKDIQQZWKEPJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.55, ALogP 4.69, HBA 5, HBD 1, PSA 48.72, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)CSc1nnc(-c2ccco2)o1
InChIKey: GHTPRJLCWBZZIL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.34, ALogP 3.31, HBA 7, HBD 0, PSA 78.36, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(OC/C=C2\Oc3ccc([N+](=O)[O-])cc3C2N2CCOCC2)cc1
InChIKey: OUFLODBNKFDTBL-GXHLCREISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.39, ALogP 3.23, HBA 8, HBD 0, PSA 117.21, QED 0.52
Compound (SMILES): CCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccccc1
InChIKey: ARIVHLIVSGVLHW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.44, ALogP 3.38, HBA 6, HBD 0, PSA 84.66, QED 0.68
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cccc(C)c2nc1Cl
InChIKey: OSOQKFJHSSUMST-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.81, ALogP 3.45, HBA 6, HBD 1, PSA 98.23, QED 0.64
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)c1
InChIKey: SYCMOGYJCJZLKO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 455.61, ALogP 3.8, HBA 5, HBD 1, PSA 79.37, QED 0.39
Compound (SMILES): COc1cccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1
InChIKey: QKODRBLAOGLRKZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.35, ALogP -0.11, HBA 7, HBD 1, PSA 99.4, QED 0.85
Compound (SMILES): CCN(CC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1.[I-]
InChIKey: IDGGHWOXZFDDHT-UHFFFAOYSA-M
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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 249.42, ALogP 3.28, HBA 1, HBD 0, PSA 6.25, QED 0.7
Compound (SMILES): Cc1nn(CCC(=O)NN=C(S)Nc2ccc([N+](=O)[O-])cc2)c(C)c1[N+](=O)[O-]
InChIKey: JCVTVRLJTUOCHO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.41, ALogP 2.14, HBA 8, HBD 3, PSA 157.59, QED 0.21
Compound (SMILES): O=C(CSC1=NCCS1)NC(c1ccccc1)c1ccccc1
InChIKey: BUWKDMLFANXREX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.49, ALogP 3.73, HBA 4, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: OPIFPBSNGMDHKO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 418.47, ALogP 1.69, HBA 7, HBD 0, PSA 77.54, QED 0.75
Compound (SMILES): COc1cccc2[nH]c3c(N4CCC(C(N)=O)CC4)ncnc3c12
InChIKey: IDGGRHKIISDYDP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.37, ALogP 1.82, HBA 5, HBD 2, PSA 97.13, QED 0.77
Compound (SMILES): O=C1/C(=C/Nn2cnnc2)c2ccccc2C(=O)N1c1ccccc1
InChIKey: WAYHDMWSFTWSRJ-MHWRWJLKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.34, ALogP 2.05, HBA 6, HBD 1, PSA 80.12, QED 0.59
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(O)CN2CC(C)OC(C)C2)c1.Cl
InChIKey: IDNQRRGXBWADHW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.46, ALogP 2.97, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CCCCOc1ccc(-c2n[nH]c(S)n2)cc1
InChIKey: NFMIPYFWIZWEPH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 249.34, ALogP 2.94, HBA 4, HBD 2, PSA 50.8, QED 0.63
Compound (SMILES): Cc1cc(O)c(C(C[N+](=O)[O-])c2ccc(Cl)cc2)c(=O)o1
InChIKey: OIHCXEOWVZECDH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.71, ALogP 2.72, HBA 5, HBD 1, PSA 93.58, QED 0.69
Compound (SMILES): C=CCn1c(S)nnc1-c1sc(-c2ccccc2)nc1C
InChIKey: JPJBPIQJSFCZGD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.44, ALogP 3.85, HBA 6, HBD 1, PSA 43.6, QED 0.59
Compound (SMILES): COc1ccc(NP(=O)(Nc2ccc(OC)cc2)Oc2ccccc2)cc1
InChIKey: GLEFVSOADRELOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.37, ALogP 5.41, HBA 4, HBD 2, PSA 68.82, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2CCO
InChIKey: FRRVCIIYVGIPQJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 1, PSA 68.3, QED 0.58
Compound (SMILES): O=c1cc(CN2CCc3ccccc32)nc2sccn12
InChIKey: MOAWLPRKDPKASH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.36, ALogP 2.32, HBA 5, HBD 0, PSA 37.61, QED 0.72
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccccc1Cl
InChIKey: AMUWUBAYGMORIC-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 311.77, ALogP 4.75, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1Cl)C1(c2ccccc2)CC1(Cl)Cl
InChIKey: KYQQNZSTHWBUBL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 340.64, ALogP 4.79, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCc1ccccn1
InChIKey: NNKTWRSHPASACV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.54, ALogP 2.8, HBA 4, HBD 2, PSA 74.33, QED 0.58
Compound (SMILES): CCOc1ccc(-c2nnc(S)n2Cc2ccccc2)cc1
InChIKey: GBHZFUVNXPAEKT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.41, ALogP 3.68, HBA 5, HBD 1, PSA 39.94, QED 0.73
Compound (SMILES): Cc1nc(-n2nnc3ccccc32)c2c3c(sc2n1)CCCC3
InChIKey: FBJFTPMVNFIJDD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.41, ALogP 3.61, HBA 6, HBD 0, PSA 56.49, QED 0.54
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)/C(C)=C\C
InChIKey: RVGGCRQPGKFZDS-AKRYRNCVSA-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 426.47, ALogP 4.39, HBA 7, HBD 0, PSA 92.04, QED 0.4
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIKey: YAFQMPJWKLIAPQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.85, ALogP 3.08, HBA 4, HBD 2, PSA 86.71, QED 0.85
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cccc(C)c2nc1O)N1CCCC1
InChIKey: CBNQSAKMAHNIOE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.5, ALogP 3.57, HBA 7, HBD 1, PSA 79.96, QED 0.73
Compound (SMILES): CCC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1
InChIKey: USPONIIDTPKNCY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.39, ALogP 3.06, HBA 7, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): COc1ccc(O)c(C(=O)CC(=O)c2ccccc2C)c1
InChIKey: VHTSKMHKLINOAO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.31, ALogP 3.16, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): COc1ccc(C2=Nc3ccccc3OC2)cc1
InChIKey: WKJZBKCRWADDHU-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 239.27, ALogP 3.21, HBA 3, HBD 0, PSA 30.82, QED 0.81
Compound (SMILES): CCOC(=O)C1CCCN(Cc2cc(OC)c(O)c(OC)c2)C1
InChIKey: UYHHBIMZDYSKCQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.39, ALogP 2.18, HBA 6, HBD 1, PSA 68.23, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccccc2)cc1C
InChIKey: RLBHIGREWKWORS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 289.36, ALogP 3.49, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CN(C)c1ccc(C(c2nnnn2C(C)(C)C)N2CCc3ccccc3C2)cc1
InChIKey: AAFZDYDDZPHGMB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.54, ALogP 3.64, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): CN1CCc2nc3ccc(F)cc3c(C(N)=O)c2C1.Cl
InChIKey: HUKKGKIBVPRRFA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 259.28, ALogP 1.46, HBA 3, HBD 1, PSA 59.22, QED 0.84
Compound (SMILES): NC(=O)c1sc2nc3c(cc2c1N)CCC3
InChIKey: GDUUOIZUFZGNSS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 233.3, ALogP 1.47, HBA 4, HBD 2, PSA 82, QED 0.78
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)OCc1ccccc1
InChIKey: ZXQWLUQGDWFWQT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.45, ALogP 4.18, HBA 7, HBD 0, PSA 81.44, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)n1
InChIKey: UDKRKZCIIFFUBU-CMDGGOBGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.52, ALogP 3.49, HBA 7, HBD 1, PSA 118.54, QED 0.6
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2cccs2)cc1
InChIKey: MDRHTSRAVDFVGT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 354.43, ALogP 3.93, HBA 4, HBD 2, PSA 71.33, QED 0.7