lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=N/NC(=O)C(C)n2nnc3ccccc32)ccc1O
InChIKey: NQILGDNITPLVSI-VCHYOVAHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 339.36, ALogP 1.86, HBA 7, HBD 2, PSA 101.63, QED 0.55
Compound (SMILES): CC1=C/C(=N/c2c(C)n(C)n(-c3ccccc3)c2=O)C=CC1=O
InChIKey: NAVKFCDCICVMQS-XMHGGMMESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.35, ALogP 2.64, HBA 5, HBD 0, PSA 56.36, QED 0.8
Compound (SMILES): COc1cc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccc(C)cc3)n2)ccc1O
InChIKey: PVIDJCORVZJLET-CIAFOILYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.49, ALogP 3.05, HBA 8, HBD 3, PSA 125.8, QED 0.39
Compound (SMILES): O=C(CNC(=O)c1ccccc1)N/N=C/c1cc(Br)ccc1O
InChIKey: VVAUYPRMDCDXCW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.21, ALogP 2.03, HBA 4, HBD 3, PSA 90.79, QED 0.55
Compound (SMILES): O=C(CCSc1nc2ccccc2s1)N/N=C/c1c(O)ccc2ccccc12
InChIKey: HIXCTQPWGOTOQQ-LPYMAVHISA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.52, ALogP 4.79, HBA 6, HBD 2, PSA 74.58, QED 0.27
Compound (SMILES): C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccn1
InChIKey: ROTJSHSCYWHOAS-DEDYPNTBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.49, ALogP 3.1, HBA 6, HBD 2, PSA 100.52, QED 0.49
Compound (SMILES): C/C(=N\Nc1nc2ccccc2c(=O)n1O)c1ccco1
InChIKey: YIIZOOHPSWIHMI-CXUHLZMHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.28, ALogP 2.06, HBA 7, HBD 2, PSA 92.65, QED 0.44
Compound (SMILES): CC(C)(C)c1csc(N/N=C/c2ccc(O)cc2)n1
InChIKey: XHBLIFOARKINLT-OVCLIPMQSA-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 275.38, ALogP 3.59, HBA 5, HBD 2, PSA 57.51, QED 0.66
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1ccco1
InChIKey: XGWZJYHANXKEAW-LVVPDBGKSA-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 270.29, ALogP 2.72, HBA 4, HBD 1, PSA 63.83, QED 0.67
Compound (SMILES): Cn1cc(Cl)c(C(=O)N/N=C/c2ccc3c4c(cccc24)CC3)n1
InChIKey: GEYQJEDTCQZFOG-AWQFTUOYSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.8, ALogP 3.09, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2sccc2C)n1
InChIKey: VARYQVLCDBKQNL-WUXMJOGZSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 248.31, ALogP 2.31, HBA 6, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): COc1cc(/C=N/Nc2ccccc2C(F)(F)F)ccc1O
InChIKey: XTVDFYVFRWZDRL-DJKKODMXSA-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 310.28, ALogP 3.87, HBA 4, HBD 2, PSA 53.85, QED 0.67
Compound (SMILES): COc1ccc(/C=N/Nc2ccccn2)cc1OC
InChIKey: WEVXWRHMOLCJHK-MHWRWJLKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.29, ALogP 2.54, HBA 5, HBD 1, PSA 55.74, QED 0.66
Compound (SMILES): CC1=NC(C)=C(C(=O)OC(C)C)C(C)/C1=C(\O)OC(C)C
InChIKey: QLRFDUKAEKDKPH-SQFISAMPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.38, ALogP 3.52, HBA 5, HBD 1, PSA 68.12, QED 0.64
Compound (SMILES): C(=N/c1nc2ccccc2n1CCN1CCCCC1)\c1ccc2c(c1)OCO2
InChIKey: BFGSCICBZOPICD-HZHRSRAPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.46, ALogP 4, HBA 6, HBD 0, PSA 51.88, QED 0.63
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=S)NCCN1CCOCC1
InChIKey: SRIKJKMOLSVPQI-XDHOZWIPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.49, ALogP 0.84, HBA 7, HBD 2, PSA 76.58, QED 0.39
Compound (SMILES): COc1ccccc1NC(=O)C/C(C)=N/NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: KVSPUXRRYYLQLI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.49, ALogP 3.73, HBA 4, HBD 2, PSA 79.79, QED 0.58
Compound (SMILES): COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1OC
InChIKey: PJHYCKYXDUORHM-JFCTXRHESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 473.49, ALogP 3.35, HBA 7, HBD 2, PSA 107.48, QED 0.3
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cccs1
InChIKey: PLAMTYWNVFFYPH-OVCLIPMQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.21, ALogP 3.37, HBA 4, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): Oc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)c(Br)c1O
InChIKey: YGFSSBKDFGKCSU-CNHKJKLMSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684, AID488861]
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 470.15, ALogP 4.05, HBA 7, HBD 3, PSA 83.53, QED 0.31
Compound (SMILES): O=C(CCl)c1c[nH]c(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1
InChIKey: JWURPQAPACOLQC-LZYBPNLTSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.71, ALogP 2.79, HBA 5, HBD 2, PSA 100.39, QED 0.28
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3ccc(O)c(O)c3O)ccc21
InChIKey: ACGKZTTVUAVCNN-DJKKODMXSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 354.37, ALogP 2.25, HBA 7, HBD 4, PSA 119.97, QED 0.33
Compound (SMILES): C=CC/N=c1\scc(-c2ccccc2)n1/N=C/c1ccccn1
InChIKey: LXQCSZJGSMDNLU-RXFJDIBSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.42, ALogP 3.58, HBA 5, HBD 0, PSA 42.54, QED 0.52
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1
InChIKey: OAWXPUNEXWVNEF-WOJGMQOQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.51, ALogP 1.97, HBA 6, HBD 3, PSA 103.26, QED 0.38
Compound (SMILES): Cc1scc(C(=O)N/N=C/c2ccco2)c1C
InChIKey: UVDSVSIPKFQZHZ-AWNIVKPZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 248.31, ALogP 2.72, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): CC1(C)C/C(=N\NC(=S)Nc2ccccc2F)c2cc(O)ccc2O1
InChIKey: LMXOPEWHMYTGKG-RCCKNPSSSA-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 359.43, ALogP 3.78, HBA 4, HBD 3, PSA 65.88, QED 0.56
Compound (SMILES): C(=N/n1cnnc1)\c1ccc2c(c1)OCCO2
InChIKey: UKBOOMXZEDFIRX-MKMNVTDBSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 230.23, ALogP 0.93, HBA 6, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2ccc(C)cc2O)cc1OC
InChIKey: LIGNYXLMLKPAKC-JFLMPSFJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.52, ALogP 3.81, HBA 7, HBD 2, PSA 97.97, QED 0.31
Compound (SMILES): CC(/C=C/c1ccccc1)=N\Nc1nc(-c2ccccc2)cs1
InChIKey: IMFXLYJNUOEQPW-CNTOZLEXSA-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 319.43, ALogP 5.31, HBA 4, HBD 1, PSA 37.28, QED 0.51
Compound (SMILES): C/C(CC(=O)N(C(C)C)C(C)C)=N\NC(=O)COc1ccc(Br)cc1Br
InChIKey: JGMQGUHZNMECOW-FYJGNVAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.22, ALogP 4.12, HBA 4, HBD 1, PSA 71, QED 0.44
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2ccc(-n3ccnc3)nn2)cc1
InChIKey: OLZIKBWKDSTYNK-WOJGMQOQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.36, ALogP 2.17, HBA 7, HBD 1, PSA 71.23, QED 0.58
Compound (SMILES): COc1cccc(OCc2cc(/C=N/Nc3ccc(C(=O)O)cc3)ccc2OC)c1
InChIKey: XAVIKIBYDAOWPO-ZVHZXABRSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 4635 nM (pChEMBL 5.329999923706055)
Descriptors: MW 406.44, ALogP 4.43, HBA 6, HBD 2, PSA 89.38, QED 0.4
Compound (SMILES): Cc1s/c(=N\C(=O)c2ccco2)n(C)c1-c1ccc(F)cc1
InChIKey: HNBHNXZIIZEVMW-VLGSPTGOSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 316.36, ALogP 3.54, HBA 4, HBD 0, PSA 47.5, QED 0.73
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N/C(=O)c1ccco1
InChIKey: JJNKNLVOAKBURU-LYBHJNIJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.43, ALogP 2.74, HBA 8, HBD 0, PSA 108.17, QED 0.37
Compound (SMILES): Oc1cccc(/C=N/N(Cc2ccccc2)c2ccccc2)c1
InChIKey: GAKKRBBXFRSTSG-RCCKNPSSSA-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 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 302.38, ALogP 4.43, HBA 3, HBD 1, PSA 35.83, QED 0.56
Compound (SMILES): Cc1ccsc1/C=N/N1CCN(c2ccccn2)CC1
InChIKey: SQKDNYFKHLGFCS-SFQUDFHCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.4, ALogP 2.61, HBA 5, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): CC(=C/c1ccccc1)/C=N/NC(=O)c1ccccn1
InChIKey: QIVJPFTZBKAJPU-APKIYPECSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.32, ALogP 2.9, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)c(O)c1
InChIKey: JWFMXPSDVRMODA-OVCLIPMQSA-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 332.34, ALogP 2.33, HBA 6, HBD 4, PSA 120.02, QED 0.22
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N\C(c1ccccc1)c1ccccc1
InChIKey: FCQHILMBWIGOJN-BSYVCWPDSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 2793.74 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.38, ALogP 4.74, HBA 5, HBD 1, PSA 88.87, QED 0.41
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(Cc4ccc(C(=O)NCC5CCCO5)cc4)c(=S)[nH]c3c2c1
InChIKey: LWXKWJMDESTZRM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 464.55, ALogP 3.51, HBA 6, HBD 3, PSA 101.14, QED 0.38
Compound (SMILES): C/C(=N\NC(=S)Nc1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIKey: DFCFMPDQGXRZSE-FYJGNVAPSA-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 355.46, ALogP 4.25, HBA 4, HBD 2, PSA 54.88, QED 0.49
Compound (SMILES): COc1cc(C(=O)N/N=C(\Cc2ncc[nH]2)c2ccccc2)cc(OC)c1OC
InChIKey: UTCCOJHKHVSQRA-LFVJCYFKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.43, ALogP 2.81, HBA 6, HBD 2, PSA 97.83, QED 0.45
Compound (SMILES): CO/C(O)=C(/C=N/c1ccc(O)cc1)[N+](=O)[O-]
InChIKey: VITWOVCXQXKNAC-AOXGIJKRSA-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 238.2, ALogP 1.74, HBA 6, HBD 2, PSA 105.19, QED 0.36
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2nc(C)cc2C)c1O
InChIKey: FICBGNWETGAXGC-FRKPEAEDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.33, ALogP 1.27, HBA 8, HBD 2, PSA 131.88, QED 0.46
Compound (SMILES): O=C(CNc1ccc(F)cc1)N/N=C/c1c(O)ccc2ccccc12
InChIKey: VSUOTFHTLRPIQO-SSDVNMTOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.35, ALogP 3.25, HBA 4, HBD 3, PSA 73.72, QED 0.49
Compound (SMILES): COc1ccc(/C(O)=C/C2=NCC3c4ccccc4CCN3C2=O)cc1
InChIKey: FMAZEESJMVIBJB-NDENLUEZSA-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 348.4, ALogP 3.17, HBA 4, HBD 1, PSA 62.13, QED 0.87
Compound (SMILES): COc1cc(SC#N)ccc1/N=C/c1c(C)nn(-c2cccc3ccccc23)c1O
InChIKey: QHLJILGNAACLAL-DHRITJCHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.49, ALogP 5.37, HBA 7, HBD 1, PSA 83.43, QED 0.27
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIKey: UFWIITGBXPAPBT-SRZZPIQSSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  26051 nM (pChEMBL 4.584000110626221)
Descriptors: MW 410.26, ALogP 4.52, HBA 5, HBD 1, PSA 93.83, QED 0.3
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)N/N=C/c3cccn3C)sc2c1
InChIKey: WUIYBYNMOJFGNB-GIJQJNRQSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 331.83, ALogP 3.97, HBA 4, HBD 1, PSA 46.39, QED 0.57
Compound (SMILES): COc1ccc(NC=C2C(=O)CC(c3ccccc3)CC2=O)c(OC)c1
InChIKey: PWQDQOLCSOLVLK-LGMDPLHJSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.4, ALogP 3.72, HBA 5, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): O=C(N/N=C\c1ccc2c(c1)OCO2)c1ccco1
InChIKey: KQBUMZVZZXMZPB-AUWJEWJLSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 258.23, ALogP 1.77, HBA 5, HBD 1, PSA 73.06, QED 0.67
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(CCCOC(C)C)c3nc12
InChIKey: IVXYBZMFBDVZHZ-QUPMIFSKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.51, ALogP 2.78, HBA 8, HBD 0, PSA 114.64, QED 0.33
Compound (SMILES): Nn1cnnc1N/N=C/c1ccc(F)cc1
InChIKey: QHHVRUPJXYJNDB-LFYBBSHMSA-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 220.21, ALogP 0.58, HBA 6, HBD 2, PSA 81.12, QED 0.45
Compound (SMILES): O=C(CC(=O)N/N=C/c1ccccc1O)NCc1cccnc1
InChIKey: LIWJOBGHJKRIRH-YBFXNURJSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.33, ALogP 0.94, HBA 5, HBD 3, PSA 103.68, QED 0.42
Compound (SMILES): Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C/c3ccc[nH]3)cc2)c(Br)c1
InChIKey: OKCDKESLNZVCFU-BHGWPJFGSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for antagonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify TAAR1 Agonists. (Class of assay: confirmatory) 
Measurement: EC50 > 29910 nM (pChEMBL 4.52400016784668)
Descriptors: MW 491.18, ALogP 5.19, HBA 3, HBD 2, PSA 66.48, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIKey: XNCDXCIKBQUDAL-GYTCFKOFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.42, ALogP 3.22, HBA 6, HBD 3, PSA 133.93, QED 0.23
Compound (SMILES): COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c(OC)c1
InChIKey: HCFUQOKZWLXSQQ-LFVJCYFKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 433.52, ALogP 4.07, HBA 9, HBD 2, PSA 96.79, QED 0.41
Compound (SMILES): COc1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccco2)cc1
InChIKey: RVLSHSCGASENCK-RWEWTDSWSA-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 469.95, ALogP 5.1, HBA 6, HBD 1, PSA 84.14, QED 0.52
Compound (SMILES): Br.CC(=O)Nc1ccc(-c2csc(N/N=C(/C)c3ccccc3)n2)cc1
InChIKey: MNMRRTFKFZZACC-BWLGBDCWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.45, ALogP 4.6, HBA 5, HBD 2, PSA 66.38, QED 0.52
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N=C(N)N)cc1OC
InChIKey: UAJVAORBEDZLAX-SSDVNMTOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.41, ALogP 2.16, HBA 6, HBD 2, PSA 113.04, QED 0.4
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1
InChIKey: FOIWGRMIVIBVBW-YZSQISJMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.46, ALogP 4.58, HBA 5, HBD 1, PSA 76.47, QED 0.37
Compound (SMILES): Cn1cccc1/C=N/n1c(S)nnc1-c1ccccc1
InChIKey: VQZBHYGCFNKMGP-XNTDXEJSSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.36, ALogP 2.45, HBA 6, HBD 1, PSA 48, QED 0.59
Compound (SMILES): CC/N=C1\S/C(=C\c2cc(Br)ccc2OCC(=O)OCC)C(=O)N1CC
InChIKey: FVUIMGZNMJZUEN-IRPUWQMBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.35, ALogP 3.7, HBA 6, HBD 0, PSA 68.2, QED 0.48
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc(N(C)C)cc2)[nH]c2ccc(Cl)cc12
InChIKey: GZVFDHVPPVICHI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 354.84, ALogP 3.96, HBA 3, HBD 2, PSA 60.49, QED 0.55
Compound (SMILES): Cc1cccc(NC(=S)N/N=C/c2cccc(O)c2)c1C
InChIKey: VBVXVABXOJAKPK-LICLKQGHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.4, ALogP 3.33, HBA 3, HBD 3, PSA 56.65, QED 0.46
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccncc1
InChIKey: YSYHKQXCPQMELB-LFIBNONCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.36, ALogP 1.13, HBA 8, HBD 1, PSA 98.71, QED 0.83
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIKey: OXDJKZGRXXAVFV-CIAFOILYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.26, ALogP 4.31, HBA 4, HBD 1, PSA 59.92, QED 0.42
Compound (SMILES): C/C(=N\NC(=O)c1ccc(O)cc1)c1cc2ccccc2o1
InChIKey: UCZOURZRDDCHAR-WOJGMQOQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 3.29, HBA 4, HBD 2, PSA 74.83, QED 0.57
Compound (SMILES): C(=N/c1ccc(Nc2ccccc2)cc1)\c1ccc2ccccc2c1
InChIKey: MLOKWEYJRZXPOH-JJIBRWJFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.41, ALogP 6.33, HBA 2, HBD 1, PSA 24.39, QED 0.44
Compound (SMILES): COc1cc(/C=N/c2ccccc2C(=O)Nc2ccccc2)cc(OC)c1OC
InChIKey: PQLKQTKHIULBBE-BUVRLJJBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.44, ALogP 4.72, HBA 5, HBD 1, PSA 69.15, QED 0.59
Compound (SMILES): N#Cc1c(/N=C/C=C/c2ccccc2)sc2c1CCCC2
InChIKey: IDKDAIDQYNKYFV-XCHVBMRISA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 292.41, ALogP 4.91, HBA 3, HBD 0, PSA 36.15, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2ccc(C)cc2)c(O)c1.Cl
InChIKey: QMVGSPCJWWJGAA-XTWSRORZSA-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 297.4, ALogP 3.99, HBA 4, HBD 2, PSA 47.86, QED 0.63
Compound (SMILES): Cc1ccc2nc3c(cc2c1)CN(Cc1ccco1)/C(=N\CC1CCCO1)S3
InChIKey: ROBCXNPTPOORGP-GHVJWSGMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.51, ALogP 4.78, HBA 5, HBD 0, PSA 50.86, QED 0.64
Compound (SMILES): Sc1nnc(-c2[nH]nc3c2CCC3)n1/N=C/C=C/c1ccco1
InChIKey: QNHXZESVEAJTLD-JJJMAJKISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.38, ALogP 2.59, HBA 7, HBD 2, PSA 84.89, QED 0.57
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc3c(C)cccc23)cc1
InChIKey: IIXNYNKYJQIFJG-UDWIEESQSA-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 305.38, ALogP 4.31, HBA 4, HBD 1, PSA 46.51, QED 0.58
Compound (SMILES): CC(C)(C)c1nnc(N/N=C/c2ccccc2O)n(N)c1=O
InChIKey: RQRJIIURDVCNNU-LZYBPNLTSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.34, ALogP 0.8, HBA 8, HBD 3, PSA 118.42, QED 0.44
Compound (SMILES): Oc1c(/C=N/CCCn2ccnc2)c(-c2ccccc2)nn1-c1nc2ccccc2s1
InChIKey: DKTQZVGUFYQSGA-BUVRLJJBSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.52, ALogP 4.56, HBA 8, HBD 1, PSA 81.12, QED 0.3
Compound (SMILES): CC(/C=C/c1ccccc1)=N\NC(=O)c1ccc(Br)cc1
InChIKey: LVYAUTPNHGSDSM-LDTXJDIMSA-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 343.22, ALogP 4.27, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): CC(C)NC(=S)N/N=C/c1cccs1
InChIKey: KNGCOKJKNHXYOW-UXBLZVDNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.36, ALogP 1.95, HBA 3, HBD 2, PSA 36.42, QED 0.47
Compound (SMILES): Cc1ccc(N/C(=C\C(=O)C(=O)OC(C)C)c2ccccc2)cc1
InChIKey: UWEKUCDZSKHIFZ-AQTBWJFISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.39, ALogP 3.97, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): CN(C)/N=C/c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: YRVKZWRIZUGYDA-GZTJUZNOSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  50420 nM (pChEMBL 4.296999931335449)
Descriptors: MW 313.31, ALogP 2.71, HBA 6, HBD 0, PSA 85.04, QED 0.28
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccnc3ccccc23)cc1
InChIKey: DXWGKCVPDCCDQP-YBFXNURJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.31, ALogP 3.38, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: KWAMLKJCMIPJPG-UFFVCSGVSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.24, ALogP 4.63, HBA 5, HBD 2, PSA 79.51, QED 0.49
Compound (SMILES): CCOc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: UPPXPXRNVLKMMB-WOJGMQOQSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6208 nM (pChEMBL 5.210000038146973)
Descriptors: MW 390.42, ALogP 2.92, HBA 7, HBD 2, PSA 122.93, QED 0.39
Compound (SMILES): C(=N/N1CCOCC1)\c1nc(-c2ccccc2)n2ccccc12
InChIKey: WZTHLFSSDQYQEH-XMHGGMMESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 306.37, ALogP 2.67, HBA 5, HBD 0, PSA 42.13, QED 0.7
Compound (SMILES): O=C(CSCC(=O)Nc1ccccc1)N/N=C/c1c(O)ccc2ccccc12
InChIKey: SDYUMPAATOFHQA-WSDLNYQXSA-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 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 393.47, ALogP 3.37, HBA 5, HBD 3, PSA 90.79, QED 0.42
Compound (SMILES): COc1cccc(/C=N/NC(=O)NC2CCCCC2)c1O
InChIKey: DRIIZIRKUZBYRM-MHWRWJLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.35, ALogP 2.37, HBA 4, HBD 3, PSA 82.95, QED 0.59
Compound (SMILES): CC(C)Oc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)cc1
InChIKey: ZSURAMXESAHSGZ-LQKURTRISA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505.56, ALogP 4.09, HBA 8, HBD 2, PSA 135.78, QED 0.26
Compound (SMILES): CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12
InChIKey: DFSKEUWXHOBICD-MZJWZYIUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 2.99, HBA 8, HBD 2, PSA 120.31, QED 0.33
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: ILFFIBAPSBQSEU-CIAFOILYSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.94, ALogP 4.27, HBA 5, HBD 2, PSA 87.63, QED 0.45
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C\c2cccc(O)c2)cc1
InChIKey: USFGFRXBDMXESZ-ZDLGFXPLSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 283.33, ALogP 2.26, HBA 4, HBD 3, PSA 73.72, QED 0.58
Compound (SMILES): Brc1ccc(/C=N/Nc2ccccc2)cc1
InChIKey: IAKOZUYHSAFZOA-XNTDXEJSSA-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.15, ALogP 3.9, HBA 2, HBD 1, PSA 24.39, QED 0.67
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)ccc1O
InChIKey: XYCVAWKGIWSWEB-CAOOACKPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.3, ALogP 1.89, HBA 6, HBD 2, PSA 89.38, QED 0.66
Compound (SMILES): COc1ccc(/N=c2\cc(-c3ccc(OC)cc3)oc3ccccc23)cc1
InChIKey: WPOZDTNLQLMWQF-DARPEHSRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.41, ALogP 5.35, HBA 4, HBD 0, PSA 43.96, QED 0.49