lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)C2CC2c2ccccc2)cc1
InChIKey: OYZZCWPTOMESCN-DEDYPNTBSA-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 307.4, ALogP 3.01, HBA 3, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2Cc2ccccc2)n(C)c1=O
InChIKey: JVMQNYSUHPKVRV-WSDLNYQXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.42, ALogP 1.32, HBA 9, HBD 1, PSA 99.1, QED 0.41
Compound (SMILES): CCC/C=N/NC(=O)c1ccccc1O
InChIKey: ODIIHAZSCZIKRW-XYOKQWHBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.25, ALogP 1.91, HBA 3, HBD 2, PSA 61.69, QED 0.58
Compound (SMILES): C/C(=N\N1CCN(Cc2ccccc2Cl)CC1)c1ccc(F)cc1
InChIKey: NFGUWEKKKKXKOM-PXLXIMEGSA-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 345.85, ALogP 4.02, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/c1ccc(Cl)cc1Cl
InChIKey: DBSYGLWXNBYGDV-FRKPEAEDSA-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 339.21, ALogP 4.02, HBA 6, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): C/C(=N\N=C(/N)SC1CC(=O)N(c2ccc(Br)cc2)C1=O)c1cccs1
InChIKey: DWFVUIWEJUAGOA-KEBDBYFISA-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 451.37, ALogP 3.61, HBA 6, HBD 1, PSA 88.12, QED 0.33
Compound (SMILES): COc1ccc(C(=O)N/N=C\c2coc3ccc(Cl)cc3c2=O)cc1
InChIKey: GGKKFBQWCWHOLG-UKWGHVSLSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463216, AID493002]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.77, ALogP 3.22, HBA 5, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CCN(CC)CC1
InChIKey: BGBYVELLXCYFBF-HMMYKYKNSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 373.28, ALogP 2.92, HBA 5, HBD 1, PSA 57.17, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccccc1O
InChIKey: CRWNZUBUBIULHB-BQYQJAHWSA-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 225.25, ALogP 2.68, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)CCC1C(=O)NN=C1C
InChIKey: VUPTWJALUJWCMF-FJIBGIISSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.37, ALogP 1.71, HBA 5, HBD 2, PSA 92.15, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccc(O)c(O)c2O)c1
InChIKey: RWYUEZZUMCZNTB-RQZCQDPDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.48, ALogP 1.37, HBA 7, HBD 5, PSA 134.49, QED 0.22
Compound (SMILES): CC12CCC(C/C1=N\NC1=NC(=O)/C(=C\c3cccc(Br)c3)S1)C2(C)C
InChIKey: XGBYPXJUPDRINW-GLAYHYRKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 432.39, ALogP 5.21, HBA 4, HBD 1, PSA 53.82, QED 0.52
Compound (SMILES): O=C/C(=N/Nc1ccccc1)C(=O)c1ccco1
InChIKey: DFAHAWHPFTWAGJ-PTNGSMBKSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 242.23, ALogP 2.13, HBA 5, HBD 1, PSA 71.67, QED 0.29
Compound (SMILES): COc1ccc(CC(=O)N/N=C(/C)CC(=O)N(C)c2ccccc2)cc1
InChIKey: JCAFDTBMPMTSSA-QNGOZBTKSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 29270 nM (pChEMBL 4.53000020980835)
Descriptors: MW 353.42, ALogP 2.78, HBA 4, HBD 1, PSA 71, QED 0.61
Compound (SMILES): COc1cccc(/C=N/NC(=S)NCCc2ccccc2)c1OC
InChIKey: WKQQZDFBNJSZSM-DEDYPNTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.45, ALogP 2.74, HBA 4, HBD 2, PSA 54.88, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)C1c1ccc(Br)o1
InChIKey: RTTCPVGYQYMILG-SSZFMOIBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.25, ALogP 4.24, HBA 6, HBD 1, PSA 81.26, QED 0.59
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: MOZULBXKFAYUIT-VCHYOVAHSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 294.31, ALogP 3.21, HBA 4, HBD 2, PSA 74.83, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)C/C(C)=N/NC(=O)c2cnccn2)cc1
InChIKey: PRYQJPXIVFTEMO-CIAFOILYSA-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 = 8844.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.37, ALogP 1.3, HBA 6, HBD 2, PSA 105.57, QED 0.58
Compound (SMILES): O=S1(=O)N=C(N/N=C/c2ccco2)c2ccccc21
InChIKey: YFQPMVGQAGVRMT-MDWZMJQESA-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.29, ALogP 1.35, HBA 5, HBD 1, PSA 84.03, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)CSc1nc2ccccc2s1)c1cccnc1
InChIKey: PQLZPBOPLIVWEX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 342.45, ALogP 3.32, HBA 6, HBD 1, PSA 67.24, QED 0.44
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3nc2O)ccc1O
InChIKey: QDLPQLZVMMRPSS-RQZCQDPDSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.31, ALogP 2.5, HBA 7, HBD 3, PSA 99.86, QED 0.51
Compound (SMILES): CCCCn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21
InChIKey: OFUWBAUMAHWCLH-HYARGMPZSA-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 316.41, ALogP 5.07, HBA 3, HBD 1, PSA 45.97, QED 0.51
Compound (SMILES): Cc1ccc(NC2=C/C(=N\S(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1
InChIKey: LCGOLHKLWOZZSZ-LYBHJNIJSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 422.53, ALogP 4.74, HBA 5, HBD 1, PSA 75.6, QED 0.66
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1
InChIKey: QRIGMIDAYWJCJY-WSDLNYQXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 423.52, ALogP 4.88, HBA 7, HBD 1, PSA 76.72, QED 0.34
Compound (SMILES): O=C(N/N=C\c1cccc([N+](=O)[O-])c1O)C1COc2ccccc2O1
InChIKey: FTHRCKNDVXGPHI-IUXPMGMMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.3, ALogP 1.59, HBA 7, HBD 2, PSA 123.29, QED 0.49
Compound (SMILES): C/C(CCc1oc2ccc(Br)cc2c1-c1ccc(C)o1)=N/O
InChIKey: VULOURFNUUQXKY-GRSHGNNSSA-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 362.22, ALogP 5.55, HBA 4, HBD 1, PSA 58.87, QED 0.38
Compound (SMILES): CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c(OC)ccc(OC)c21
InChIKey: IFVRGRIEVUNDOU-FCQUAONHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.49, ALogP 3.13, HBA 7, HBD 0, PSA 90.2, QED 0.57
Compound (SMILES): CCc1ccc(C(=O)N/N=C(\C)c2ccncc2)s1
InChIKey: BPGMVKJSODHBDI-MHWRWJLKSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.36, ALogP 2.86, HBA 4, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nnnn2C1c1ccc(OC)c(Br)c1
InChIKey: WOSCYVQMBIRTRF-WYMLVPIESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.23, ALogP 2.95, HBA 8, HBD 1, PSA 94.65, QED 0.8
Compound (SMILES): Cl.Fc1ccccc1/C=N/N1CCN(Cc2ccccc2Cl)CC1
InChIKey: CZDDPIAKDRMWER-PGCULMPHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.82, ALogP 3.63, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): C=CCN1C(=O)/C(=C/C(=O)OC)S/C1=N\NC(=O)c1ccccc1
InChIKey: NQNZJAWNVOSNGV-XOMYGGGSSA-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 345.38, ALogP 1.51, HBA 6, HBD 1, PSA 88.07, QED 0.38
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cc(Br)ccc1O
InChIKey: AVBPKESBYDKXKV-AWNIVKPZSA-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 295.14, ALogP 2.25, HBA 5, HBD 1, PSA 63.3, QED 0.86
Compound (SMILES): CCN(/N=C/c1cccs1)c1cc(=O)n(C)c(=O)[nH]1
InChIKey: AXAWZVZCZFKNTL-MDWZMJQESA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.34, ALogP 1, HBA 6, HBD 1, PSA 70.46, QED 0.67
Compound (SMILES): COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc(OC)c1O
InChIKey: YKOHJTAMXQFELQ-HYARGMPZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 369.47, ALogP 2.87, HBA 6, HBD 1, PSA 57.53, QED 0.79
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: NNMGHFLWUUICQJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.32, ALogP 2.86, HBA 6, HBD 1, PSA 114.81, QED 0.34
Compound (SMILES): COCCn1/c(=N\C(=O)CCS(=O)(=O)c2ccccc2)sc2c(OC)ccc(OC)c21
InChIKey: LWSGUSAMUDKBLS-QURGRASLSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 464.57, ALogP 2.66, HBA 8, HBD 0, PSA 96.19, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)C(=N\O)/C(C)=N/O
InChIKey: LEUVGRALBTZALY-SAYYJYSRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 251.24, ALogP 1.31, HBA 6, HBD 3, PSA 103.51, QED 0.43
Compound (SMILES): CCC(C)NC1=C(C(=O)Cc2ccccc2)C(=O)CC(C)(C)C1
InChIKey: QEIILPFLAANNPZ-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 313.44, ALogP 3.83, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): C=CC/N=C/c1c(C)nn(-c2ccccc2)c1O
InChIKey: QNCHZSXJQAIONJ-XNTDXEJSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.29, ALogP 2.49, HBA 4, HBD 1, PSA 50.41, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2nccnc12
InChIKey: ITHWISSKJPUDFH-URMYYVDKSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 371.44, ALogP 2.63, HBA 6, HBD 2, PSA 105.57, QED 0.62
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2-c2cc(C)[nH]n2)c1
InChIKey: DFOZGTXMYWQLLJ-OVCLIPMQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.37, ALogP 2.16, HBA 7, HBD 2, PSA 80.98, QED 0.57
Compound (SMILES): O=C1CCC/C(=N\NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)C1
InChIKey: HVUOLQCMLIJSNQ-NCELDCMTSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.51, ALogP 4.76, HBA 5, HBD 1, PSA 71.42, QED 0.49
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/n3cnnc3S)ccc21
InChIKey: KCJIZLQAQCRQJK-VXLYETTFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.41, ALogP 3.58, HBA 6, HBD 1, PSA 48, QED 0.46
Compound (SMILES): Nc1nnc(CC(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)s1
InChIKey: HGSIBOXUPUVKGY-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 371.38, ALogP 1.77, HBA 8, HBD 3, PSA 143.7, QED 0.44
Compound (SMILES): CO/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: GWKZTWNYILHMHW-UKTHLTGXSA-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 265.27, ALogP 1.41, HBA 6, HBD 0, PSA 77.2, QED 0.47
Compound (SMILES): CSc1nncn1/N=C/c1cc(Cl)ccc1F
InChIKey: UENQFLNHKIARSR-LHHJGKSTSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.72, ALogP 2.67, HBA 5, HBD 0, PSA 43.07, QED 0.64
Compound (SMILES): CC(=O)Oc1ccc2occ(/C=N/c3cc(O)nc(S)n3)c(=O)c2c1
InChIKey: IOJSNKKZFKZGLV-UBKPWBPPSA-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 357.35, ALogP 2.25, HBA 9, HBD 2, PSA 114.88, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C1/CCCc2ccccc21
InChIKey: ZIGJWMNSYOWODA-UZYVYHOESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.49, ALogP 3.53, HBA 6, HBD 1, PSA 104.91, QED 0.6
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3cc4cc(Br)ccc4o3)ccc21
InChIKey: AKVYGNSBGGRHHG-UFFVCSGVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.26, ALogP 3.15, HBA 6, HBD 1, PSA 81.53, QED 0.4
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIKey: MCSXOTNOLOIHTL-FRKPEAEDSA-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 329.27, ALogP 2.47, HBA 7, HBD 2, PSA 123.29, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/c1cccc(F)c1
InChIKey: WVKOWMURYBVPAT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.32, ALogP 3.78, HBA 4, HBD 1, PSA 50.41, QED 0.75
Compound (SMILES): COc1ccc(C/C(O)=C(\C#N)c2nc3ccccc3s2)cc1
InChIKey: MKGMBIUDRKVADP-PEZBUJJGSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 42128.5 nM (pChEMBL 4.380000114440918)
Descriptors: MW 322.39, ALogP 4.34, HBA 5, HBD 1, PSA 66.14, QED 0.57
Compound (SMILES): CCOc1cc(/C=N/NC(=O)C(=O)NC)cc(Br)c1O
InChIKey: ALOLBMVIFOVAPB-GIDUJCDVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.17, ALogP 0.75, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3)n2)cc1
InChIKey: NBEMHMLPEJBGEC-ZVHZXABRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.46, ALogP 4.27, HBA 9, HBD 3, PSA 109.49, QED 0.27
Compound (SMILES): O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccccn1
InChIKey: MRZYSDSYUMVKLT-CIAFOILYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.35, ALogP 2.8, HBA 4, HBD 2, PSA 66.38, QED 0.56
Compound (SMILES): CCOc1cc(/C=N/n2c(S)nnc2COc2ccccc2)ccc1O
InChIKey: XMJDXILMLXALEN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 370.43, ALogP 3.13, HBA 8, HBD 2, PSA 81.76, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)CCn1nc(C)cc1C)C(C)(C)C
InChIKey: QEFCKSSWLLVKRR-NTCAYCPXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.37, ALogP 2.43, HBA 4, HBD 1, PSA 59.28, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1
InChIKey: VIVICQWLQLCDFR-GZTJUZNOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.34, ALogP 3.24, HBA 6, HBD 1, PSA 98.76, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)N/N=C/c2sccc2C)cc1
InChIKey: MZYXGPPCXRISOI-MHWRWJLKSA-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 288.37, ALogP 2.76, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): Oc1ccc(/C=N/c2ccc3ncccc3c2)c(O)c1
InChIKey: UOPYWJIBUUJJDQ-VCHYOVAHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.28, ALogP 3.4, HBA 4, HBD 2, PSA 65.71, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/n2c(S)nnc2COc2ccccc2)c1
InChIKey: ATFCBSDGKGRTCO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.38, ALogP 2.94, HBA 8, HBD 1, PSA 95.44, QED 0.32
Compound (SMILES): O=c1c(/C=N/Cc2ccccc2)c(NCc2ccccc2)nc2ccccn12
InChIKey: WEEQZZWITDXJGY-JJIBRWJFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.44, ALogP 3.93, HBA 5, HBD 1, PSA 58.76, QED 0.52
Compound (SMILES): Cc1c(/C=N/n2cnnc2)c2ccccc2n1CCOc1ccccc1
InChIKey: NXJPXILVASNCLY-YDZHTSKRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.41, ALogP 3.5, HBA 6, HBD 0, PSA 57.23, QED 0.5
Compound (SMILES): Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C\c1cccs1
InChIKey: PUWBYRYCTCLZNB-YQLNASGTSA-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 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 342.24, ALogP 4.77, HBA 3, HBD 1, PSA 24.39, QED 0.37
Compound (SMILES): COc1ccc(/C=N/Nc2nnc(C)n2N)cc1OC
InChIKey: CEGOAIAVPHWYFD-VGOFMYFVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.3, ALogP 0.76, HBA 8, HBD 2, PSA 99.58, QED 0.48
Compound (SMILES): COc1ccc(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1
InChIKey: OXCULTGVCIXFKL-YDZHTSKRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.47, ALogP 3.58, HBA 10, HBD 3, PSA 122.37, QED 0.3
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccc3c(c2)OCCO3)n1
InChIKey: WDTVZVJVHMGROL-CXUHLZMHSA-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 284.32, ALogP 2.31, HBA 6, HBD 1, PSA 68.63, QED 0.69
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCOCC2)c(O)c1
InChIKey: ONUDNVGCRRDQCZ-FOWTUZBSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 277.37, ALogP 1.9, HBA 5, HBD 1, PSA 48.3, QED 0.84
Compound (SMILES): CCOc1cc(/C=N/O)cc(Br)c1OCC(=O)NCc1ccccc1
InChIKey: FVQMMGWMRJWVKW-SRZZPIQSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.26, ALogP 3.35, HBA 5, HBD 2, PSA 80.15, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)c2sc(N)c(C#N)c2C)ccc1O
InChIKey: BFZDQVWWZRLQOI-CNHKJKLMSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.37, ALogP 1.99, HBA 7, HBD 3, PSA 120.73, QED 0.58
Compound (SMILES): CCCCN(CCCC)C(=S)N/N=C/c1c(C)nn(-c2ccccc2)c1O
InChIKey: PMLKHHBTXYOILZ-RCCKNPSSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.55, ALogP 4, HBA 5, HBD 2, PSA 65.68, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc(/C=N/n3cnnc3)o2)c(C)c([N+](=O)[O-])c1
InChIKey: GKOGNZQWVDIHBE-CNHKJKLMSA-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 311.3, ALogP 2.95, HBA 7, HBD 0, PSA 99.35, QED 0.42
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIKey: HVOJPFIZZNLWMT-FYJGNVAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.89, ALogP 3.88, HBA 5, HBD 1, PSA 59.92, QED 0.6
Compound (SMILES): CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c(C)ccc(OC)c21
InChIKey: PYZFHZVRTDQMSD-FCQUAONHSA-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 423.49, ALogP 3.43, HBA 6, HBD 0, PSA 80.97, QED 0.6
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1/N=C(\C)C1=C(O)c2ccccc2C1=O
InChIKey: YUXMUDGDLQGFDY-CVKSISIWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.51, ALogP 6.16, HBA 6, HBD 1, PSA 75.96, QED 0.39
Compound (SMILES): COc1ccc2nc(/N=C/c3c(C)nn(-c4ccc(C)cc4C)c3O)sc2c1
InChIKey: OKKURQRECMDHCG-SSDVNMTOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 4.87, HBA 7, HBD 1, PSA 72.53, QED 0.5
Compound (SMILES): Fc1ccccc1COc1ccc(/C=N/n2cnnc2)cc1
InChIKey: RYDSZZJLTKZIGY-AWQFTUOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.31, ALogP 2.88, HBA 5, HBD 0, PSA 52.3, QED 0.68
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccc(OC)cc1
InChIKey: YYBJSLUUCKLZIJ-RMLRFSFXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.5, ALogP 3.22, HBA 9, HBD 0, PSA 117.4, QED 0.26
Compound (SMILES): C(=N/N(Cc1ccccc1)c1ccccc1)\c1cccnc1
InChIKey: JXKDVNSQSNFYGD-RCCKNPSSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.37, ALogP 4.12, HBA 3, HBD 0, PSA 28.49, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2C(F)(F)F)o1
InChIKey: YWKQPLJCJREVRU-REZTVBANSA-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 358.3, ALogP 3.53, HBA 5, HBD 2, PSA 92.7, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccco1)c1ccc(N2CCCC2=O)cc1
InChIKey: WQISSEUMKVNWOT-GZTJUZNOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.31, ALogP 2.17, HBA 4, HBD 1, PSA 74.91, QED 0.69
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(N/N=C(/C#N)C(N)=O)cc2)CC1
InChIKey: VEYZXKXNLRJVCK-RGEXLXHISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.42, ALogP 0.88, HBA 6, HBD 2, PSA 128.65, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NNC(=O)/C(O)=C/C(=O)c2ccc(C)cc2)cc1
InChIKey: QTNQNLKIJVSZAV-BOPFTXTBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.36, ALogP 2.09, HBA 5, HBD 3, PSA 104.73, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccc3c2OCCO3)c2ccccc2F)cc1
InChIKey: MIXISLNUQGTNHE-CVKSISIWSA-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 483.52, ALogP 3.25, HBA 6, HBD 1, PSA 97.3, QED 0.41
Compound (SMILES): O=C1C2C(C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)C1C=CC2C12CC2
InChIKey: AQLAKXNZQADAAK-UFWORHAWSA-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 353.33, ALogP 1.83, HBA 6, HBD 1, PSA 113.11, QED 0.29
Compound (SMILES): C/C(=N\NC(=O)C(C)Nc1cccc(Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: XJTPOFJXVZHWFQ-RGVLZGJSSA-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 360.8, ALogP 3.59, HBA 5, HBD 2, PSA 96.63, QED 0.47
Compound (SMILES): CCOC(=O)C/C(C)=N/NC(=O)CNc1cccc(Cl)c1C
InChIKey: LNTHMGXCMJVKFO-VCHYOVAHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.8, ALogP 2.51, HBA 5, HBD 2, PSA 79.79, QED 0.46
Compound (SMILES): CC(C/C=N/NC(=O)COc1cc(Cl)ccc1Cl)c1ccccc1
InChIKey: CZSWVNDZTKDIRN-UFFVCSGVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.26, ALogP 4.67, HBA 3, HBD 1, PSA 50.69, QED 0.57
Compound (SMILES): O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cccc(N2CCCC2=O)c1
InChIKey: ZKTMNHHMFOBHAJ-UFFVCSGVSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 481.14, ALogP 3.81, HBA 4, HBD 2, PSA 82, QED 0.52
Compound (SMILES): Cc1cc(N/N=C/c2ccc(N(C)C)cc2)c2ccccc2n1
InChIKey: ILBWVUGQYGUOEU-DEDYPNTBSA-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 304.4, ALogP 4.06, HBA 4, HBD 1, PSA 40.52, QED 0.58
Compound (SMILES): CCOc1ccc(N(C(C)C(=O)N/N=C(\C)c2cccc(NC(=O)c3ccccc3)c2)S(C)(=O)=O)cc1
InChIKey: GOGFFHQMIGBGBX-VUTHCHCSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 522.63, ALogP 4.03, HBA 6, HBD 2, PSA 117.17, QED 0.31
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: MFCVYEIVUBKSQA-OVCLIPMQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.27, ALogP 2.03, HBA 6, HBD 1, PSA 106.97, QED 0.5
Compound (SMILES): C#CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: VOJCXHJFNRLNLP-QOCHGBHMSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 461.98, ALogP 3.59, HBA 6, HBD 1, PSA 94.52, QED 0.47
Compound (SMILES): COc1ccc(C(=O)N/N=C\c2ccoc2)cc1
InChIKey: UCKIDAFAFFYCJD-ZSOIEALJSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 244.25, ALogP 2.05, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): O=C(CNC(=O)c1ccccc1Br)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O
InChIKey: DSSSFRWNSCISFA-SCDVKCJHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 500.1, ALogP 2.71, HBA 6, HBD 3, PSA 133.93, QED 0.32
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CNc2ccccc2OC)c1O
InChIKey: FCTBQQCTKGINNH-CIAFOILYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.4, ALogP 2.69, HBA 5, HBD 3, PSA 82.95, QED 0.39