lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/C=C(\O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: LVMLBGLJSXLPTC-JBOZTJCHSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.3, ALogP 2.91, HBA 5, HBD 2, PSA 104.83, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)C1CC1
InChIKey: RKFFNBHTPIORQD-AWNIVKPZSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.67, ALogP 2.11, HBA 4, HBD 1, PSA 84.6, QED 0.51
Compound (SMILES): O=C(Cn1cc(/C=N/NC(=O)c2cccc(C(F)(F)F)c2)c2ccccc21)Nc1ccc(F)cc1
InChIKey: CGQUKKDMZFUTKI-VVEOGCPPSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 482.44, ALogP 5.2, HBA 4, HBD 2, PSA 75.49, QED 0.23
Compound (SMILES): O=C(O)c1ccccc1N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
InChIKey: GUVPXPPVHULKJG-LUWGDHOESA-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 403.48, ALogP 4.25, HBA 5, HBD 2, PSA 74.16, QED 0.56
Compound (SMILES): C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)Nc1ccccc1S2.O=S(=O)(O)O
InChIKey: DAZQRMUEASCDSE-PUZWSPMBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.45, ALogP 5.43, HBA 5, HBD 3, PSA 73.72, QED 0.33
Compound (SMILES): CC(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1
InChIKey: BDSYBCMDCLKRGK-FCDQGJHFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.38, ALogP 2.02, HBA 6, HBD 0, PSA 92.52, QED 0.51
Compound (SMILES): CC(C)c1cc(C(=O)N/N=C/c2ccoc2)c(O)c(C(C)C)c1
InChIKey: UIHUDCHJXXRNET-DJKKODMXSA-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 314.39, ALogP 4, HBA 4, HBD 2, PSA 74.83, QED 0.65
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIKey: GWCHQODGUMSQSG-RQZCQDPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.73, ALogP 3.78, HBA 5, HBD 2, PSA 104.83, QED 0.49
Compound (SMILES): O=C(N/N=C/C=C/c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIKey: GMGMYJIETWLNHE-MLVDXBBYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 301.33, ALogP 3.09, HBA 5, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12
InChIKey: QNARWJRYSNURCJ-WOJGMQOQSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 358.38, ALogP 2.78, HBA 5, HBD 2, PSA 117.46, QED 0.41
Compound (SMILES): O=C(N/N=C\C=C\c1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIKey: HLAUOCIWPZYJNQ-LCUBDLGASA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4915 nM (pChEMBL 5.309999942779541)
Descriptors: MW 373.21, ALogP 3.61, HBA 4, HBD 1, PSA 59.92, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(N)=S)cc1
InChIKey: MSXJLGPMFXKMAX-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.44, ALogP 1.93, HBA 5, HBD 2, PSA 93.78, QED 0.37
Compound (SMILES): CC(/C=N/NC(=O)c1cccs1)=C\c1ccccc1
InChIKey: UZZQSMWNJQJJKG-SKZWUVKFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.36, ALogP 3.57, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccccc1O)C1SCCCS1
InChIKey: BFPOBDYFUOHZEZ-MDWZMJQESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.39, ALogP 2.04, HBA 5, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(O)n2)c(O)c1
InChIKey: SIZRILDZWSFJEO-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.38, ALogP 2.49, HBA 7, HBD 3, PSA 93.87, QED 0.56
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2nc3ccccc3o2)cc1
InChIKey: MMXGXIVVWSANMS-GZTJUZNOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 280.33, ALogP 3.34, HBA 5, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): O=C(O)c1cccc(N/N=C(\N=Nc2ccccc2)c2ccccc2)c1
InChIKey: WUJMXPZHXQXTCO-CDNKMLFNSA-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 = 7752 nM (pChEMBL 5.110000133514404)
Descriptors: MW 344.37, ALogP 4.94, HBA 4, HBD 2, PSA 86.41, QED 0.3
Compound (SMILES): CCN1CCN(c2ccc(/N=C/c3ccc(O)cc3O)cc2)CC1
InChIKey: PPHKBOTUZDXUDK-XSFVSMFZSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.41, ALogP 2.99, HBA 5, HBD 2, PSA 59.3, QED 0.85
Compound (SMILES): COc1cc(/N=C/c2c(O)[nH]c3ccccc23)cc(OC)c1OC
InChIKey: LTTOREADUZVGKO-VXLYETTFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.35, ALogP 3.65, HBA 5, HBD 2, PSA 76.07, QED 0.7
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: YWIGBFIQRUMQMD-CAOOACKPSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94089 nM (pChEMBL 4.026000022888184)
Descriptors: MW 388.43, ALogP 3.15, HBA 8, HBD 2, PSA 117.72, QED 0.29
Compound (SMILES): COc1ccc(/C=N/n2cnnc2SCCO)cc1OC
InChIKey: JEENNWIZYUUBPC-OVCLIPMQSA-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 308.36, ALogP 1.26, HBA 8, HBD 1, PSA 81.76, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC3=NC(=O)C(CC(=O)O)S3)o2)c([N+](=O)[O-])c1
InChIKey: BTUHLHJLZWNEGL-QGMBQPNBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1468 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.39, ALogP 2.56, HBA 8, HBD 2, PSA 147.4, QED 0.43
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1ccc(-c2ccccc2Br)o1
InChIKey: AJZBXIIATNETGK-SRZZPIQSSA-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 426.3, ALogP 4.53, HBA 7, HBD 1, PSA 69.1, QED 0.38
Compound (SMILES): O=C(N/N=C/c1cccc2nccnc12)c1ccccc1O
InChIKey: WXGUAYSHGZVODU-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.3, ALogP 2.1, HBA 5, HBD 2, PSA 87.47, QED 0.57
Compound (SMILES): FCCCOc1ccc(/C=N/OCc2ccc(Cl)cc2)cc1
InChIKey: OLBVCHDCBUWBKA-UDWIEESQSA-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 321.78, ALogP 4.63, HBA 3, HBD 0, PSA 30.82, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/NC(=O)c3cccs3)c2Cl)cc1
InChIKey: LAUNNSAPDPORKR-VXLYETTFSA-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 358.85, ALogP 3.97, HBA 5, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc3ccccc3n2)cc1OC
InChIKey: LZUZUJJQXOOJDA-OGLMXYFKSA-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 449.51, ALogP 5.55, HBA 7, HBD 1, PSA 73.56, QED 0.26
Compound (SMILES): COc1ccc(OC)c(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)c1
InChIKey: ZQFGRECUENBWLO-GIJQJNRQSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 370.44, ALogP 2.35, HBA 8, HBD 2, PSA 90.21, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)OC(C)(C)C)cc1
InChIKey: REVNKPWSAVELMP-SFQUDFHCSA-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 291.4, ALogP 3.39, HBA 4, HBD 1, PSA 53.93, QED 0.67
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)Cc1cc(O)[nH]n1
InChIKey: DPEAHUVYCBNZFZ-WUXMJOGZSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5947 nM (pChEMBL 5.230000019073486)
Descriptors: MW 264.31, ALogP 1.18, HBA 5, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): Oc1[nH]nc(-c2ccccc2)c1/C=N/c1ccc(Cl)cc1
InChIKey: BLTRLSFNFWTJQS-VCHYOVAHSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  2110 nM (pChEMBL 5.676000118255615)
Descriptors: MW 297.75, ALogP 4.19, HBA 3, HBD 2, PSA 61.27, QED 0.71
Compound (SMILES): Cc1ccc(/C=c2/sc3nnc(-c4ccccc4Cl)n3c2=O)o1
InChIKey: ZNWOMYOAOGOZGQ-MDWZMJQESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.8, ALogP 2.92, HBA 6, HBD 0, PSA 60.4, QED 0.56
Compound (SMILES): O=C(COc1ccccc1F)N/N=C1\CCCc2ccccc21
InChIKey: JSXXIYSPRNQSGY-CAPFRKAQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.34, ALogP 3.06, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): C/N=c1\scc(-c2cccs2)n1/N=C(\C)c1ccco1
InChIKey: SYZLBZVIQPEBQM-DORVATPYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.41, ALogP 3.67, HBA 6, HBD 0, PSA 42.79, QED 0.68
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nnc(COc2cc(C)ccc2C)o1
InChIKey: JLDXOGMCIGFDSE-OUKQBFOZSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.42, ALogP 2.68, HBA 8, HBD 1, PSA 115.03, QED 0.46
Compound (SMILES): NC(=O)N/N=C/c1ccc(N2CCOCC2)s1
InChIKey: KDXRDMWASOCQMV-KPKJPENVSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 254.31, ALogP 0.59, HBA 5, HBD 2, PSA 79.95, QED 0.61
Compound (SMILES): O=C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccncc1
InChIKey: RWXYPHWLEQOLNY-QGOAFFKASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.71, ALogP 2.58, HBA 5, HBD 1, PSA 71.42, QED 0.3
Compound (SMILES): O=C(N/N=C/c1cccs1)c1ccccn1
InChIKey: CUYQLXSARFEJEG-MDWZMJQESA-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 231.28, ALogP 1.91, HBA 4, HBD 1, PSA 54.35, QED 0.65
Compound (SMILES): C/C(=N/NC(=O)c1ccoc1C)c1ccc(NC(=O)c2ccncc2)cc1
InChIKey: ZULJNEKSGOMBTE-QRVIBDJDSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.39, ALogP 3.39, HBA 5, HBD 2, PSA 96.59, QED 0.54
Compound (SMILES): Cc1cccc(-c2nnc(S)n2/N=C/c2cccs2)c1
InChIKey: MXEAFSNQGLXPDI-OQLLNIDSSA-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 = 5580.5 nM (pChEMBL 5.25)
Descriptors: MW 300.41, ALogP 3.49, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): O=c1[nH]c2ccccc2/c(=N\S(=O)(=O)c2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: HDVDTFPTZKXMKF-FCDQGJHFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.87, ALogP 3.26, HBA 4, HBD 1, PSA 84.29, QED 0.56
Compound (SMILES): CC(/C=C(\O)c1ccc(C)cc1)=N\c1cccc(O)c1
InChIKey: QIXXWXXEVYOBCK-VXNKFRTNSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.33, ALogP 4.39, HBA 3, HBD 2, PSA 52.82, QED 0.64
Compound (SMILES): Cn1/c(=N/C(=O)c2cnccn2)sc2ccccc21
InChIKey: AJJVYQIKDIKLAT-SSZFMOIBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.32, ALogP 1.77, HBA 5, HBD 0, PSA 60.14, QED 0.68
Compound (SMILES): C/C(=N/NC(=O)CNc1ccc(C)cc1)c1ccc(Br)s1
InChIKey: BBWZFQCTWVXIJC-WQRHYEAKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.28, ALogP 3.77, HBA 4, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3nn(C)cc3[N+](=O)[O-])cc2)cc1
InChIKey: IRLDJTFWPVQBEK-RGVLZGJSSA-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 443.44, ALogP 2.17, HBA 9, HBD 1, PSA 145.79, QED 0.25
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1ccncc1
InChIKey: SAFZTNVQHGKICA-MEFGMAGPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.48, ALogP 2, HBA 9, HBD 0, PSA 117.15, QED 0.23
Compound (SMILES): O=C(N/N=C1\CCCc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIKey: LHUOTRZKRVEMST-FBMGVBCBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.33, ALogP 3.07, HBA 4, HBD 1, PSA 84.6, QED 0.7
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2OC)cc1COc1ccccc1[N+](=O)[O-]
InChIKey: BIWNBLCKKNJZBQ-ZVHZXABRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.44, ALogP 3.95, HBA 7, HBD 1, PSA 112.29, QED 0.31
Compound (SMILES): C/C(=N\OCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)OCCO2
InChIKey: KXNNDPRGKOWQFV-WYMPLXKRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.35, ALogP 3.74, HBA 6, HBD 1, PSA 78.38, QED 0.58
Compound (SMILES): COc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc(OC)c1O
InChIKey: QIOKTIVVPAGUHP-WOJGMQOQSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.46, ALogP 0.54, HBA 7, HBD 3, PSA 87.58, QED 0.37
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N/c1nccs1
InChIKey: NAGQYDSHPWHPLC-JGPYXXRJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.47, ALogP 3.4, HBA 7, HBD 1, PSA 92.09, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)/C=C/Nc2ccc3c(c2)OCO3)cc1
InChIKey: NHHJHEYHAJDCDI-CMDGGOBGSA-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 281.31, ALogP 3.53, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): CC(C)c1ccc2[nH]c3c(c2c1)CCC/C3=N\NC(=O)c1ccncc1
InChIKey: SGWJAQIGQNOSND-LYBHJNIJSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2432 nM (pChEMBL 5.610000133514404)
Descriptors: MW 346.43, ALogP 4.16, HBA 3, HBD 2, PSA 70.14, QED 0.7
Compound (SMILES): C/C(=N\NC(=O)c1cccc(F)c1)c1ccc(Br)s1
InChIKey: UBFDPSJXRBXJRY-LZYBPNLTSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.21, ALogP 3.8, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): CCCCCn1/c(=N/C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: LAPVHTKJGUOWBK-YYADALCUSA-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 448.48, ALogP 3.35, HBA 8, HBD 0, PSA 108.17, QED 0.24
Compound (SMILES): Fc1cccc(/C=N/NC(=S)Nc2ccccc2Cl)c1
InChIKey: UPICNCXVCNWBJJ-RQZCQDPDSA-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 307.78, ALogP 3.8, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cn1
InChIKey: KOGGCDDTQPBCTI-AUWJEWJLSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.24, ALogP 1.66, HBA 6, HBD 1, PSA 110.63, QED 0.52
Compound (SMILES): CCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(OC)c1
InChIKey: SWCSLSXPMMYSPH-ATJXCDBQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.46, ALogP 3.81, HBA 5, HBD 1, PSA 71, QED 0.83
Compound (SMILES): CCCn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21
InChIKey: SPSHMSUVPRAWBV-FYJGNVAPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.38, ALogP 4.68, HBA 3, HBD 1, PSA 45.97, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CC/C2=N\NC(=O)c1ccccc1
InChIKey: TWUFMAPFVPTOQR-FBMGVBCBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 280.33, ALogP 2.78, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnnn1-c1ccc(C)cc1C
InChIKey: GCQAVKRGUVAVIF-AREJPURVSA-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 328.4, ALogP 2.75, HBA 8, HBD 2, PSA 111.47, QED 0.38
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2cccc3ccccc23)[nH]n1
InChIKey: QZYZVJDTZPIPGW-JVWAILMASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.5, ALogP 4.8, HBA 5, HBD 2, PSA 87.96, QED 0.31
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/c3ccccc3)c(NCc3ccco3)nc12
InChIKey: LRSZXQVABVJWTN-HYARGMPZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.4, ALogP 3.96, HBA 6, HBD 1, PSA 71.9, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc2c(ccc3ccccc32)o1
InChIKey: HSDFDMSYAUCFSY-CIAFOILYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3913 nM (pChEMBL 5.409999847412109)
Descriptors: MW 359.34, ALogP 4.26, HBA 5, HBD 1, PSA 97.74, QED 0.33
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3ccccn3)c2O)cc1
InChIKey: UKAGLQVJKMCRPF-YBFXNURJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.34, ALogP 3.34, HBA 5, HBD 1, PSA 63.3, QED 0.75
Compound (SMILES): Oc1nncc(N/N=C/c2c[nH]c3ccccc23)n1
InChIKey: JQUAQHYLLUDFFE-MKMNVTDBSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 254.25, ALogP 1.5, HBA 6, HBD 3, PSA 99.08, QED 0.49
Compound (SMILES): O=C(Cn1nc2ccccc2n1)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIKey: NPBBUFXMZNTQLF-REZTVBANSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.74, ALogP 1.85, HBA 8, HBD 2, PSA 135.54, QED 0.4
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccc(OC)cc1)Sc1nnc(CCc2ccccc2)n1-c1ccccc1
InChIKey: BYQPWIVZWHUOPG-JVCXMKTPSA-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 501.61, ALogP 5.14, HBA 9, HBD 1, PSA 90.63, QED 0.11
Compound (SMILES): COc1ccc(-c2nc(N/N=C(\C)c3ccc(O)cc3)c3ccccc3n2)cc1
InChIKey: RXZPMPVCUHRBLJ-CVKSISIWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.44, ALogP 4.85, HBA 6, HBD 2, PSA 79.63, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: BRZQSUSWCDYNGT-YBFXNURJSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.37, ALogP 2.48, HBA 6, HBD 3, PSA 133.93, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(OC)c(OC)cc2OC)nc1
InChIKey: AMQXJRUDTRZSGY-CIAFOILYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.51, ALogP 2.58, HBA 8, HBD 1, PSA 102.35, QED 0.46
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1
InChIKey: TTXFRXHXLOPRKT-PGGKNCGUSA-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 421.38, ALogP 3.38, HBA 6, HBD 0, PSA 106.02, QED 0.25
Compound (SMILES): Cc1nc(N)sc1C(=O)N/N=C/c1cccnc1
InChIKey: GWDCMUIJBXMRLQ-MKMNVTDBSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 1677 nM (pChEMBL 5.78000020980835)
Descriptors: MW 261.31, ALogP 1.19, HBA 6, HBD 2, PSA 93.26, QED 0.64
Compound (SMILES): CCCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: DFRYPIGLROSKEQ-HEHNFIMWSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.39, ALogP 2.16, HBA 6, HBD 0, PSA 92.52, QED 0.53
Compound (SMILES): CCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1O.Cl
InChIKey: PIRSRRSZNZMCMK-FJUODKGNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 0.85, HBA 8, HBD 3, PSA 110.58, QED 0.42
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1
InChIKey: DASKFRDCYOVNDN-SSDVNMTOSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.37, ALogP 4.03, HBA 4, HBD 1, PSA 78.84, QED 0.52
Compound (SMILES): COc1cc(OC)cc(C(=O)Oc2ccc(/C=N/Nc3nc4ccccc4s3)cc2OC)c1
InChIKey: YPVDATJEPPDQEI-AFUMVMLFSA-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 463.52, ALogP 4.99, HBA 9, HBD 1, PSA 91.27, QED 0.17
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(C)c3C)c3ccccc3n2)cc1C
InChIKey: GFYCEPSQIJWBML-VULFUBBASA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.51, ALogP 4.63, HBA 5, HBD 1, PSA 72.17, QED 0.39
Compound (SMILES): Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccccc1O
InChIKey: SUOFHOQQORUHNG-GIDUJCDVSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.29, ALogP 0.01, HBA 10, HBD 3, PSA 157.34, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc2ccccc2o1
InChIKey: IQJKGOIRIGLTIV-GIJQJNRQSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.29, ALogP 2.93, HBA 5, HBD 1, PSA 73.06, QED 0.6
Compound (SMILES): CCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: KYKROXBDGHNGPR-AFUMVMLFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.89, ALogP 3.04, HBA 4, HBD 3, PSA 99.66, QED 0.37
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIKey: JXLOCLPCKCBDBS-UZWMFBFFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 501.59, ALogP 5.16, HBA 7, HBD 1, PSA 88.3, QED 0.26
Compound (SMILES): COC(=O)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1
InChIKey: AHMXJQJRAOUDND-MHWRWJLKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.47, ALogP 3.55, HBA 7, HBD 1, PSA 66.82, QED 0.68
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: QPANAFUOHONDFB-OQLLNIDSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.25, ALogP 1.75, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4)n(Cc4ccco4)c3nc12
InChIKey: YXHKFUOUWIEEHN-XAYXJRQQSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.44, ALogP 3.21, HBA 7, HBD 0, PSA 105.66, QED 0.4
Compound (SMILES): COc1ccc2occ(/C=N/c3nc[nH]n3)c(=O)c2c1
InChIKey: NMNSXKFAOKYIND-LHHJGKSTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.25, ALogP 1.67, HBA 6, HBD 1, PSA 93.37, QED 0.73
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1cccs1
InChIKey: CTPIXHQGQQOTHF-LVVPDBGKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.36, ALogP 3.19, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): Fc1ccccc1COc1ccc(/C=N/NC(=S)NCc2ccccc2)cc1
InChIKey: AUGZUHDWHQVHGW-MFKUBSTISA-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.49, ALogP 4.4, HBA 3, HBD 2, PSA 45.65, QED 0.35
Compound (SMILES): COC(=O)N/N=C/c1cc(Cl)c(OCc2ccccc2F)c(OC)c1
InChIKey: JQJSVZFSXUOQJU-AWQFTUOYSA-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 366.78, ALogP 3.76, HBA 5, HBD 1, PSA 69.15, QED 0.62
Compound (SMILES): Cn1cc(/C=N/NC(=O)c2ccc(C#N)cc2F)c2ccccc21
InChIKey: AMLVKYONAMEFQP-UFFVCSGVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 320.33, ALogP 2.95, HBA 4, HBD 1, PSA 70.18, QED 0.6
Compound (SMILES): O=C1N=C(N/N=C/c2cccs2)SC1Cc1ccc(Cl)cc1
InChIKey: GHTDLZBRFWMOMW-RQZCQDPDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.87, ALogP 3.57, HBA 5, HBD 1, PSA 53.82, QED 0.68
Compound (SMILES): COc1cc(Br)cc(/C=N/c2nc[nH]n2)c1O
InChIKey: IBMAUEQRPGRLIX-UUILKARUSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 2346 nM (pChEMBL 5.630000114440918)
Descriptors: MW 297.11, ALogP 2.03, HBA 5, HBD 2, PSA 83.39, QED 0.85
Compound (SMILES): Cc1nnc(S)n1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: TWRNJZSYIBSWDW-AWQFTUOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.3, ALogP 4.64, HBA 6, HBD 1, PSA 52.3, QED 0.51
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1c(Cl)cccc1Cl
InChIKey: FEXGDGJDKCAICW-UFFVCSGVSA-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 415.31, ALogP 4.81, HBA 6, HBD 2, PSA 71.75, QED 0.37