lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1OC(c2cccs2)=N/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: KGNMHEIHURVWPS-GXDHUFHOSA-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 365.37, ALogP 4.05, HBA 6, HBD 1, PSA 89.1, QED 0.56
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)c1
InChIKey: BRTVXPMSHMUDHY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.46, ALogP 4.38, HBA 6, HBD 1, PSA 89.21, QED 0.56
Compound (SMILES): CCO.Cc1nn(-c2ccccc2)c(Cl)c1C1C(C#N)=C(N)Oc2c1c(C)nn2-c1ccccc1
InChIKey: WBHPUQSNGNNIDI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.91, ALogP 4.55, HBA 7, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): O=C1NC(c2ccc(Br)cc2)Nc2sc3c(c21)CCC3
InChIKey: CUAGTOUAHRLTMT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.25, ALogP 3.85, HBA 3, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)C3=C(O)CC(C)(C)CC3=N2)cc1
InChIKey: SZILCTVHHPYLAJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.55, ALogP 6.11, HBA 6, HBD 1, PSA 86.59, QED 0.58
Compound (SMILES): COc1ccccc1CNC(=O)c1cc2c(C)nn(Cc3ccc(F)cc3)c2s1
InChIKey: ZDIIOUBKRSIUED-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 409.49, ALogP 4.53, HBA 5, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): O=C(Nc1ccc(F)cc1)NC1CCCCC1
InChIKey: AFUBYKNBJKFZMM-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 236.29, ALogP 3.28, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1N=C(S)N1CCCCC1
InChIKey: LVDVVBGFVFGWHY-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.43, ALogP 2.89, HBA 5, HBD 1, PSA 60.36, QED 0.4
Compound (SMILES): Cn1nnc2c(sc3nc(N4CCOCC4)c4c(c32)CCCC4)c1=O
InChIKey: HKOPEGBXRRLYCM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.44, ALogP 1.65, HBA 8, HBD 0, PSA 73.14, QED 0.66
Compound (SMILES): C/C=C/c1ccc(OCCCCOc2ccc(OC)cc2)c(OC)c1
InChIKey: OIZMOTBUNUATGA-QPJJXVBHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.44, ALogP 4.97, HBA 4, HBD 0, PSA 36.92, QED 0.57
Compound (SMILES): CCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2ccc(OC)cc2[n+]1CCO.[Cl-]
InChIKey: BNVWJGWRPPTHLH-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.65, ALogP 4.44, HBA 7, HBD 2, PSA 66.04, QED 0.44
Compound (SMILES): CN=C(Nc1cc(C)nn1-c1ccccc1)c1ccccc1
InChIKey: LJYWZTSETXGNEI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.37, ALogP 3.67, HBA 3, HBD 1, PSA 42.21, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(SCC(=O)NC3CCCC3)s2)c(OC)c1
InChIKey: OSOWRYXRKAYCPT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 422.53, ALogP 2.96, HBA 8, HBD 2, PSA 102.44, QED 0.5
Compound (SMILES): Cc1ccc(NC(S)=NC2CC3CCCC(C2)N3Cc2cccs2)cc1
InChIKey: HQFPUAJGLRNHNO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.6, ALogP 5.34, HBA 3, HBD 2, PSA 27.63, QED 0.42
Compound (SMILES): CN(C)c1cccc(C(=O)N2CCC(c3c[nH]c4ccccc34)(c3c[nH]c4ccccc34)CC2)c1
InChIKey: GPJCXWDDDMBVCE-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 462.6, ALogP 5.94, HBA 2, HBD 2, PSA 55.13, QED 0.35
Compound (SMILES): CCN(CC)CCCN(Cc1cc2cc3c(cc2nc1O)OCO3)C(S)=NCCCN(C)C
InChIKey: AJEHNNVDEZAAHB-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 10470 nM (pChEMBL 4.980000019073486)
Descriptors: MW 475.66, ALogP 3.44, HBA 7, HBD 2, PSA 73.66, QED 0.21
Compound (SMILES): COC(=O)c1cc(OC)ccc1-c1ccc(OC)cc1
InChIKey: GIESQPOZLGLUIL-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.3, ALogP 3.16, HBA 4, HBD 0, PSA 44.76, QED 0.8
Compound (SMILES): O=C(NN=C(S)Nc1cccc(Cl)c1)c1ccccc1OC(F)F
InChIKey: ZIQLOHILHQGFPY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.8, ALogP 3.98, HBA 3, HBD 3, PSA 62.72, QED 0.32
Compound (SMILES): Cc1cc(C)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIKey: OBSDHHNINXNDAV-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 256.28, ALogP 2.52, HBA 3, HBD 0, PSA 45.79, QED 0.83
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C)cc3)cc2)nn1
InChIKey: NGBXGOIXRHQJAU-NTUHNPAUSA-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 483.58, ALogP 3.12, HBA 7, HBD 3, PSA 122.31, QED 0.35
Compound (SMILES): COc1cc(-c2c[nH]nc2N)cc(OC)c1OC
InChIKey: DYGFJYIWPGCIEE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 249.27, ALogP 1.68, HBA 5, HBD 2, PSA 82.39, QED 0.86
Compound (SMILES): COc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1
InChIKey: CRFITBLJZAUCAW-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.39, ALogP 3.59, HBA 4, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): Cl.OC(COc1cccc(OCC(O)CN2CCOCC2)c1)CN1CCOCC1
InChIKey: RBDVDAJESRIZKT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 396.48, ALogP -0.17, HBA 8, HBD 2, PSA 83.86, QED 0.56
Compound (SMILES): CCCN1/C(=C2/SC(=S)N(CC)C2=O)C=Cc2ccccc21
InChIKey: JFCBOYPTHCVHSN-CCEZHUSRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.48, ALogP 4.02, HBA 4, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CC(C)NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: IPNUVZYDDZFGCJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.35, ALogP 3.16, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): O=C1NC(=S)N(C2CCCCC2)C(=O)/C1=C/NNC(=O)c1ccccc1
InChIKey: NSWHSMWSOLLMDJ-SDNWHVSQSA-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 372.45, ALogP 1.38, HBA 5, HBD 3, PSA 90.54, QED 0.32
Compound (SMILES): CCc1ccc(NC(=O)CC2C(=O)NCCN2C(S)=Nc2ccccc2)cc1
InChIKey: GGKVIUFFDYCIIY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.52, ALogP 3, HBA 3, HBD 3, PSA 73.8, QED 0.41
Compound (SMILES): COc1ccc(C2C3=C(O)CCCC3=Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)cc1OC
InChIKey: LYWHRAXHCOAFQV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 492.53, ALogP 4.66, HBA 10, HBD 1, PSA 109.45, QED 0.51
Compound (SMILES): Cc1cc(C)c(-c2n[nH]c3c2C(c2ccccc2F)N(Cc2ccco2)C3=O)c(O)c1
InChIKey: GCROJPVZWVPCKA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.44, ALogP 4.88, HBA 4, HBD 2, PSA 82.36, QED 0.5
Compound (SMILES): Nc1nn2c(O)cc(-c3ccccc3)nc2c1N=Nc1ccccc1
InChIKey: ZTNMGLZFDBALHQ-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 330.35, ALogP 4.1, HBA 7, HBD 2, PSA 101.16, QED 0.55
Compound (SMILES): CN1/C(=C\C(=O)CSc2nnc(N)s2)C(C)(C)c2ccccc21
InChIKey: DFYKWBRTEBINMQ-JYRVWZFOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.48, ALogP 3.09, HBA 7, HBD 1, PSA 72.11, QED 0.68
Compound (SMILES): O=C1NCCN(Cc2c(F)cccc2Cl)C1CC(=O)N1CCCO1
InChIKey: AFNOQLGMDGHCQA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.8, ALogP 1.33, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): Cl.O=C(c1coc2ccc(O)c(CN3CCOCC3)c12)C1CC1
InChIKey: BPLGQEBIHVHBEA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.34, ALogP 2.56, HBA 5, HBD 1, PSA 62.91, QED 0.88
Compound (SMILES): CC1CCN(CCNC(=O)c2ccc(Cn3c(SCc4ccccc4)nc4cccnc43)cc2)CC1
InChIKey: NNUAOGDCNFXTNU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 499.68, ALogP 5.23, HBA 6, HBD 1, PSA 63.05, QED 0.32
Compound (SMILES): CC(=O)OC1CC(OC(C)=O)[C@]2(C)C(CC(=O)[C@]3(C)C2CC[C@@]2(C)C(c4ccoc4)OC(=O)C4O[C@@]423)C1(C)C
InChIKey: IKFXPERBVFYFMS-ODLTVDBJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 542.63, ALogP 4.33, HBA 9, HBD 0, PSA 121.64, QED 0.31
Compound (SMILES): Cc1cc(C)c2c(N)c([S+]([O-])c3ccc(C(C)(C)C)cc3)sc2n1
InChIKey: JMTHDMQJJDFLCY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.53, ALogP 4.96, HBA 4, HBD 1, PSA 61.97, QED 0.66
Compound (SMILES): Cc1ccc(CN(Cc2ccccc2)C(S)=Nc2ccccc2C)o1
InChIKey: RANXMORBVBKZHJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.49, ALogP 5.52, HBA 2, HBD 1, PSA 28.74, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: QYPLOUDZPVDMRE-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 410.95, ALogP 2.51, HBA 4, HBD 2, PSA 78.67, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc3ccccc3c2)CC1
InChIKey: OORBZCIIWKPGFV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 492.65, ALogP 4.02, HBA 5, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccn1)c1ccc(F)cc1
InChIKey: WFWDTJVRZWLOLA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.39, ALogP 3.39, HBA 5, HBD 1, PSA 83.39, QED 0.68
Compound (SMILES): COc1ccc(C2=C/C(=C\c3cccc(OC(C)=O)c3)C(=O)O2)cc1
InChIKey: IQGMCCNMZJSDHT-MHWRWJLKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.34, ALogP 3.6, HBA 5, HBD 0, PSA 61.83, QED 0.48
Compound (SMILES): CCOc1ccc(OCCOc2ncnc3ccccc23)cc1
InChIKey: JYURMQWCJZURCT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.35, ALogP 3.49, HBA 5, HBD 0, PSA 53.47, QED 0.63
Compound (SMILES): N#CN=C(Nc1cccc(F)c1)SCc1ccccc1F
InChIKey: VNLKTNJJZMTOTR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 303.34, ALogP 4.15, HBA 3, HBD 1, PSA 48.18, QED 0.53
Compound (SMILES): COc1cccc(CCc2nnc(CCC(=O)N3CCN(Cc4ccccn4)CC3)o2)c1
InChIKey: ZIKRFNKUTURKDC-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 435.53, ALogP 2.54, HBA 7, HBD 0, PSA 84.59, QED 0.51
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCN(c5ccccn5)CC4)c3c2c1
InChIKey: JMHFCSDYGXDBMP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.44, ALogP 2.19, HBA 7, HBD 0, PSA 84.47, QED 0.49
Compound (SMILES): c1ccc(CNc2nc(-c3ccoc3)nc3ccccc23)cc1
InChIKey: SCCBABNBFARERN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.35, ALogP 4.5, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): CCCCCCc1cc2cc(C(=O)NCc3ccccc3)c(=N)oc2cc1O
InChIKey: RLVFMXKTONSNPK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 4.67, HBA 4, HBD 3, PSA 86.32, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(-c2conc2N)cc1
InChIKey: HJVCIRVWHZHBFA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 216.28, ALogP 3.22, HBA 3, HBD 1, PSA 52.05, QED 0.8
Compound (SMILES): CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccc(Br)c1
InChIKey: SAQQPOHVEIJYJD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.34, ALogP 4.34, HBA 5, HBD 1, PSA 73.99, QED 0.54
Compound (SMILES): O=C(O)CCCNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1C(=O)O
InChIKey: LJPZARGEVWUBRZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 422.42, ALogP 2.16, HBA 6, HBD 5, PSA 170.1, QED 0.36
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCc3ccc4nonc4c3)nc21
InChIKey: CBDVEMJKSUSVCA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.43, ALogP 3.99, HBA 8, HBD 0, PSA 82.52, QED 0.34
Compound (SMILES): CCCn1nc(NC(C)=O)c2cc3cccc(C)c3nc21
InChIKey: HNSAHXTVBWYOOL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.35, ALogP 3.26, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCNC(S)=NNC(=O)c1cc(-c2ccc(OCC)cc2)nc2ccccc12
InChIKey: OUMOCZYTTNFGNH-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 394.5, ALogP 3.84, HBA 4, HBD 3, PSA 75.61, QED 0.26
Compound (SMILES): Cc1ccccc1Oc1nnc(-c2cccs2)c2ccccc12
InChIKey: KKOGLPMOQUYTKV-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 318.4, ALogP 5.46, HBA 4, HBD 0, PSA 35.01, QED 0.5
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)n2C)c1C
InChIKey: RCERJEZRWSEORA-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 495.61, ALogP 3.21, HBA 8, HBD 1, PSA 98.58, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2cc(O)nc(O)n2)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: OQEHWSKGFOUSJT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.86, ALogP 2.6, HBA 8, HBD 4, PSA 150.74, QED 0.45
Compound (SMILES): C[C@]12CC[C@H](OS(=O)(=O)[O-])CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.[Na+]
InChIKey: GFJWACFSUSFUOG-ZJTJBYBXSA-M
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 368.5, ALogP 3.71, HBA 4, HBD 1, PSA 80.67, QED 0.59
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)NC1(C(F)(F)F)Oc2ccccc2O1
InChIKey: QNOJOPUYGJYESD-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 382.29, ALogP 3.27, HBA 5, HBD 2, PSA 78.05, QED 0.83
Compound (SMILES): COc1cc(CNc2cccc(F)c2)cc(Br)c1O
InChIKey: GCQGWYITLNNDEE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.17, ALogP 3.91, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): CCO/C(O)=C1/Sc2cc(C)ccc2N=C1C
InChIKey: PGDJFUSTPHYOHG-OUKQBFOZSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 249.34, ALogP 3.96, HBA 4, HBD 1, PSA 41.82, QED 0.81
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: AQGQGXJINFPOMP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.9, ALogP 2.54, HBA 5, HBD 0, PSA 68.61, QED 0.57
Compound (SMILES): O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: MPNPNWNKSXTRFL-UHFFFAOYSA-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 = 23690.6 nM (pChEMBL 4.619999885559082)
Descriptors: MW 429.44, ALogP 0.81, HBA 10, HBD 2, PSA 134.99, QED 0.5
Compound (SMILES): CCCCN(CCCNC(=O)CN1N=C(c2ccc(C)cc2)CCC1=O)c1ccccc1
InChIKey: VETOAYKSODNVIW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.58, ALogP 4.13, HBA 4, HBD 1, PSA 65.01, QED 0.54
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCO)C(=O)CC)cc2c1
InChIKey: YNKFXXQJYVOWRR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.37, ALogP 2.07, HBA 5, HBD 2, PSA 82.89, QED 0.82
Compound (SMILES): COc1cccc(-c2noc(CCC(=O)Nc3cccnc3)n2)c1
InChIKey: BYOJTBSQSQIHQC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 324.34, ALogP 2.71, HBA 6, HBD 1, PSA 90.14, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2
InChIKey: OXURZZJJFNIHHM-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 461.53, ALogP 2.77, HBA 8, HBD 2, PSA 106.43, QED 0.58
Compound (SMILES): O=C(CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12)Nc1cccc(C(F)(F)F)c1
InChIKey: CGKCLZLQSHPTCV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.42, ALogP 3.97, HBA 6, HBD 2, PSA 92.15, QED 0.35
Compound (SMILES): Cn1nc(CC(=O)Nc2cccnc2N2CCOCC2)c2ccccc2c1=O
InChIKey: XTVVIAIUUCOSDI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.42, ALogP 1.35, HBA 7, HBD 1, PSA 89.35, QED 0.74
Compound (SMILES): Cc1nc2cc(N3CCN(C)CC3)c(NC(=O)Cc3ccccc3)cc2c(=O)n1Cc1ccccc1
InChIKey: AELCCCWWNDHJKN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 481.6, ALogP 3.69, HBA 6, HBD 1, PSA 70.47, QED 0.45
Compound (SMILES): Cc1nc2cnc(N3CCOCC3)nc2n(C[C@H]2CCCO2)c1=O
InChIKey: RMPQQCSZNPBIJW-GFCCVEGCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.38, ALogP 0.51, HBA 8, HBD 0, PSA 82.37, QED 0.81
Compound (SMILES): S=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl
InChIKey: HRDMLRBMGLZCGT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.92, ALogP 5.19, HBA 1, HBD 3, PSA 39.85, QED 0.56
Compound (SMILES): O=c1[nH]c2ccc(NCc3ccccc3F)cc2[nH]1
InChIKey: MDENFWWYXYNIHM-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 257.27, ALogP 2.61, HBA 2, HBD 3, PSA 60.68, QED 0.68
Compound (SMILES): C=CCn1c(-c2ccc(Cl)cc2)ccc(C#N)c1=O
InChIKey: ZWGWOKUCQZEWFI-UHFFFAOYSA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.72, ALogP 3.23, HBA 3, HBD 0, PSA 45.79, QED 0.8
Compound (SMILES): CC(C)c1cc(C(=O)O)n(-c2ccccc2)n1
InChIKey: DMPWMPQUUGGLKC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 230.27, ALogP 2.69, HBA 3, HBD 1, PSA 55.12, QED 0.88
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cn(C3CCCC3)c(=O)c21
InChIKey: FTUPOGHQOUNCGX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.56, ALogP 4.71, HBA 5, HBD 0, PSA 50.48, QED 0.43
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1
InChIKey: DBXVYGJZQBGTEM-UHFFFAOYSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.35, ALogP 3.35, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): CC(O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C/C=C/c1ccccc1
InChIKey: YKZMPORMYFZWML-JXMROGBWSA-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 369.43, ALogP 0.94, HBA 8, HBD 2, PSA 94.08, QED 0.67
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCC3)c1
InChIKey: SGVVHTJVADTFMM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.55, ALogP 2.64, HBA 6, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)N4CCOCC4)cc3o2)cc1
InChIKey: OWQBGYGRDXMGOY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.39, ALogP 2.9, HBA 5, HBD 0, PSA 64.8, QED 0.72
Compound (SMILES): S=C(Nc1ccc(Cl)c(Cl)c1)NC1CCCCC1
InChIKey: ZOQUZJUDOXNLBG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 303.26, ALogP 4.61, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): C[N+](C)(CCCOc1ccccc1)c1ccccc1.O=C([O-])c1cc2ccccc2cc1O
InChIKey: KPJWDDFIHYNHBB-UHFFFAOYSA-M
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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.54
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nsc(N)n2)cc1
InChIKey: UBMNEXQQVNBMEU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.34, ALogP 1.23, HBA 6, HBD 2, PSA 97.97, QED 0.87
Compound (SMILES): O=C1CC(N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)C(=O)N1Cc1ccccc1
InChIKey: AJKYNIOLWYQIJP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8790 nM (pChEMBL 5.056000232696533)
Descriptors: MW 498.61, ALogP 1.16, HBA 7, HBD 0, PSA 90.47, QED 0.55
Compound (SMILES): COC(=O)c1ccc2nc(C)cc(O)c2c1
InChIKey: CYEOHPNHZLBIFV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 217.22, ALogP 2.04, HBA 4, HBD 1, PSA 59.42, QED 0.74
Compound (SMILES): c1ccc(Cn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1
InChIKey: URIHKRCZXXJGGB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.36, ALogP 4.29, HBA 5, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIKey: WZBQKJDPNFFEPQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.62, ALogP 3.68, HBA 7, HBD 1, PSA 92.26, QED 0.4
Compound (SMILES): C=CCNC1=NN=C(c2cc(C)n(CCOC)c2C)CS1.Cl
InChIKey: YXESRLWMMWSZQX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.44, ALogP 2.33, HBA 6, HBD 1, PSA 50.91, QED 0.82
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(NC3CC3)c2c1
InChIKey: PXLBRCPUPPMGEY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.42, ALogP 3.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2ccc3ccccc3c2O)cc1
InChIKey: JUWDHEIGQWQVLQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.35, ALogP 2.93, HBA 3, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): Cc1cccc(-n2c(SCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)c1
InChIKey: DNRBCWQDUMLWOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.49, ALogP 4.04, HBA 6, HBD 0, PSA 72.27, QED 0.28
Compound (SMILES): c1ccc(Cn2nnnc2C(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: LNWCSHCCFJYCEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.51, ALogP 3.03, HBA 7, HBD 0, PSA 62.97, QED 0.49
Compound (SMILES): COc1ccc(-c2nc3c(Br)c(N)c(Br)cc3o2)cc1
InChIKey: CKKBMXQJCGCPOW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.05, ALogP 4.61, HBA 4, HBD 1, PSA 61.28, QED 0.64
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccc1Cl
InChIKey: YZAQZFXQYKJJIZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.78, ALogP 3.22, HBA 4, HBD 1, PSA 70.5, QED 0.93
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCc2nc3ccccc3s2)ccc1C
InChIKey: ZYXJPUFZBZVUQR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 489.62, ALogP 3.75, HBA 7, HBD 1, PSA 105.67, QED 0.43