lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCN(C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)C1
InChIKey: UWUUJDPSCIJHMU-SSZFMOIBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.37, ALogP 3.09, HBA 4, HBD 2, PSA 75.94, QED 0.67
Compound (SMILES): Cc1no[n+]([O-])c1COc1cccc(/C=N/Nc2nncn2N)c1
InChIKey: VIWWALJGIWUWAQ-GIDUJCDVSA-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 330.31, ALogP -0.05, HBA 10, HBD 2, PSA 143.32, QED 0.28
Compound (SMILES): CN1/C(=c2/s/c(=C3/C(=O)N(c4ccccc4)N=C3Nc3ccccc3)n(C)c2=O)C(C)(C)c2ccccc21
InChIKey: NXFPIPUJFMOXNJ-YBUXZEIISA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 = 39902 nM (pChEMBL 4.400000095367432)
Descriptors: MW 521.65, ALogP 3.61, HBA 7, HBD 1, PSA 69.94, QED 0.44
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)c1cc2c(ccc3ccccc32)o1
InChIKey: BYOYASAICAHUNR-SKRBABGKSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 340.38, ALogP 5.02, HBA 3, HBD 1, PSA 54.6, QED 0.42
Compound (SMILES): CCn1cc(/C=c2/sc3n(c2=O)C2c4ccccc4OC(C)(N=3)C2C(=O)OC)c(C)n1
InChIKey: XKWVEXZLFVLRPN-MHWRWJLKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 438.51, ALogP 1.38, HBA 9, HBD 0, PSA 87.71, QED 0.58
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2ccc3c(c2)OCCO3)c(=O)n1CC(=O)NCC1CCCO1
InChIKey: JHYGWJMNVVJCSF-AEBOSEQSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.54, ALogP 0.15, HBA 9, HBD 1, PSA 105.09, QED 0.57
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)n1-c1ccccc1
InChIKey: PAOMXTMEGYGJOW-SRZZPIQSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.39, ALogP 2.97, HBA 6, HBD 4, PSA 107.08, QED 0.32
Compound (SMILES): C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: MMXTUNDWFSQOHA-RMORIDSASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.32, ALogP 3.07, HBA 5, HBD 2, PSA 89.02, QED 0.62
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccccn2)cc1OC
InChIKey: GTMGOATVZUJYOY-MFKUBSTISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.45, ALogP 4.4, HBA 7, HBD 1, PSA 73.56, QED 0.37
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccoc2)cccc1[N+](=O)[O-]
InChIKey: BSCNNOUADNCDAD-VGOFMYFVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.25, ALogP 2.26, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): N#CCCN/N=C(\Cc1nc2ccccc2[nH]1)c1ccccc1
InChIKey: SDDMTICLYXAULE-HAVVHWLPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.37, ALogP 3.01, HBA 4, HBD 2, PSA 76.86, QED 0.42
Compound (SMILES): C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccoc2C)cc1
InChIKey: OQBDOAZKOJBAOB-FOKLQQMPSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 458.32, ALogP 3.8, HBA 6, HBD 2, PSA 101.52, QED 0.45
Compound (SMILES): Cc1nnc(O)nc1N/N=C/c1ccco1
InChIKey: BHTLMFVNGMMZQD-BJMVGYQFSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.2, ALogP 0.92, HBA 7, HBD 2, PSA 96.43, QED 0.59
Compound (SMILES): C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: JZGOBJGQFXAMSR-YDZHTSKRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.45, ALogP 5.43, HBA 5, HBD 3, PSA 73.72, QED 0.33
Compound (SMILES): COc1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(C)=O)cc1
InChIKey: VEXNWYFEDRWUDX-UDWIEESQSA-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 336.35, ALogP 4.03, HBA 6, HBD 0, PSA 73.92, QED 0.52
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1
InChIKey: TUISUHYARYBUMY-BRJLIKDPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 524.65, ALogP 4.69, HBA 9, HBD 2, PSA 113.77, QED 0.17
Compound (SMILES): O=C(N/N=C/c1ccc(C(=O)O)cc1)C1=NNC(c2ccccc2)(c2ccccc2)C1
InChIKey: XEPMCQRIIUFFOA-PCLIKHOPSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 412.45, ALogP 3.13, HBA 5, HBD 3, PSA 103.15, QED 0.43
Compound (SMILES): Cc1ccsc1/C=N\NC(=O)CC(=O)NCc1ccccc1
InChIKey: JVYFIJNSCNTALF-WQRHYEAKSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 315.4, ALogP 2.21, HBA 4, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: ORXCGXHVOYBNNM-PCKQUGLBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.37, ALogP 2.35, HBA 6, HBD 2, PSA 127.69, QED 0.47
Compound (SMILES): CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)c1cccnc1
InChIKey: JDMJAOVJVRIMCI-QOQWSJPFSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 309.33, ALogP 2.63, HBA 5, HBD 1, PSA 72.81, QED 0.7
Compound (SMILES): CC1CCCC/C1=N\NC(=S)NCCc1ccccc1
InChIKey: DDFOTAVFXPUTFW-OBGWFSINSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 289.45, ALogP 3.26, HBA 2, HBD 2, PSA 36.42, QED 0.66
Compound (SMILES): COc1ccc(/C(C)=N/NC(=S)NCc2ccco2)cc1
InChIKey: YAMVRZQHRYYQSF-GZTJUZNOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.39, ALogP 2.68, HBA 4, HBD 2, PSA 58.79, QED 0.51
Compound (SMILES): C=CCn1c(COc2ccccc2)nnc1SCC(=O)N/N=C/c1ccc(C)cc1
InChIKey: SPOHEWMWOZGZAN-OEAKJJBVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 421.53, ALogP 3.59, HBA 7, HBD 1, PSA 81.4, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N\N=C2c3ccccc3-c3ccccc32)c1O
InChIKey: CNEZTGQSLMTCBY-MTJSOVHGSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 343.34, ALogP 4.15, HBA 5, HBD 1, PSA 88.09, QED 0.34
Compound (SMILES): Cc1cccc(/C=N/n2c(S)nnc2C2CCCCC2)c1
InChIKey: DAPSMTPLCBHDKU-GZTJUZNOSA-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 300.43, ALogP 3.81, HBA 5, HBD 1, PSA 43.07, QED 0.69
Compound (SMILES): C(=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)\c1c[nH]c2ccccc12
InChIKey: NJIKLALXAPYTCW-BUVRLJJBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 414.47, ALogP 3.38, HBA 8, HBD 3, PSA 103.35, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1
InChIKey: GNZKYWDVQRKXDL-LICLKQGHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.38, ALogP 2.94, HBA 8, HBD 1, PSA 95.44, QED 0.32
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)CCCC2
InChIKey: PFTDXMREBMTTRU-OYKKKHCWSA-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 393.44, ALogP 2.56, HBA 5, HBD 2, PSA 89.02, QED 0.6
Compound (SMILES): O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)Nc1ccccc1
InChIKey: GDPGYKJNVQUCJC-PXLXIMEGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.47, ALogP 3.02, HBA 5, HBD 2, PSA 96.86, QED 0.44
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)=N\NC(=O)c1cccs1
InChIKey: ANNRWOGZFXICDL-LSFURLLWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.81, ALogP 4.55, HBA 4, HBD 2, PSA 70.56, QED 0.57
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: FSOUXOQPXDHNJH-JFLMPSFJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.45, ALogP 4.41, HBA 6, HBD 1, PSA 89.49, QED 0.33
Compound (SMILES): CC1CCCC(C)N1/N=C/c1cc(Br)c(O)c(Br)c1
InChIKey: FGDWJASBDSWETK-CAOOACKPSA-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 390.12, ALogP 4.51, HBA 3, HBD 1, PSA 35.83, QED 0.75
Compound (SMILES): FC(F)Oc1ccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIKey: FABNSSDFUAPVCZ-LIMNOBDPSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.79, ALogP 5.28, HBA 3, HBD 2, PSA 45.65, QED 0.3
Compound (SMILES): C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: QNFHCWXWQLNHQX-RCCKNPSSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.86, ALogP 3.79, HBA 5, HBD 0, PSA 61.98, QED 0.45
Compound (SMILES): C/N=C1/c2c(-c3ccccc3)c3cc(OC)ccc3n2CCN1C.Cl
InChIKey: HSMTXGMZYXJGHV-CFRCJOIHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.41, ALogP 3.64, HBA 3, HBD 0, PSA 29.76, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(/N=C2\SCC(=O)N2Cc2cccs2)cc1
InChIKey: CODAHMXFXKOGIN-ZPHPHTNESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.51, ALogP 4.81, HBA 4, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): CC(C)c1ccc(OCc2cccc(C(=O)N/N=C/c3cccnc3)c2)cc1
InChIKey: GNNCLSPMYYSQBW-MFKUBSTISA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 373.46, ALogP 4.55, HBA 4, HBD 1, PSA 63.58, QED 0.49
Compound (SMILES): O=C(N/N=C\c1ccc([N+](=O)[O-])s1)C1COc2ccccc2O1
InChIKey: XXTQEWLVRQUOKU-CHHVJCJISA-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 333.32, ALogP 1.95, HBA 7, HBD 1, PSA 103.06, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)c1ccc(N(C)C)cc1
InChIKey: VJJOTYKPIBLLAN-LDADJPATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.35, ALogP 2.3, HBA 4, HBD 1, PSA 57.59, QED 0.69
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1cccc(C)c1
InChIKey: ZTBUBWXLRCXSOT-ZCXUNETKSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 310.38, ALogP 3.65, HBA 4, HBD 0, PSA 49.74, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(/C=N/n2nnnc2N)c(O)c1
InChIKey: ZKIHTCZCKHEBBF-RIYZIHGNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 275.32, ALogP 0.69, HBA 8, HBD 2, PSA 105.45, QED 0.78
Compound (SMILES): CC(=O)Oc1ccc2c(=O)c(/C=N/c3cc(O)nc(S)n3)coc2c1
InChIKey: FHVKHTLQMKEESO-UBKPWBPPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.35, ALogP 2.25, HBA 9, HBD 2, PSA 114.88, QED 0.24
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: ZTZGLXJRJVDBST-SRZZPIQSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.8, ALogP 2.88, HBA 5, HBD 2, PSA 92.68, QED 0.61
Compound (SMILES): Cc1ccc(/C=N/n2nnnc2N)cc1[N+](=O)[O-]
InChIKey: GBWCTEOKIXGLND-VZUCSPMQSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 247.22, ALogP 0.35, HBA 8, HBD 1, PSA 125.12, QED 0.47
Compound (SMILES): Oc1cnnc(N/N=C/c2cccs2)n1
InChIKey: JWZRAWWJPVPPST-RUDMXATFSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 221.25, ALogP 1.08, HBA 7, HBD 2, PSA 83.29, QED 0.6
Compound (SMILES): CC1=C(CC/C(C)=N/NC(N)=S)C(C)(C)CCC1
InChIKey: DKQMLPXOHCSIOD-LFIBNONCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 267.44, ALogP 3.5, HBA 2, HBD 2, PSA 50.41, QED 0.35
Compound (SMILES): CC1C/C(=N/NC2=NC(=O)CS2)CC(C)(C)C1
InChIKey: GKIBALMFDWYXPK-ZROIWOOFSA-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 253.37, ALogP 2.41, HBA 4, HBD 1, PSA 53.82, QED 0.73
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2)nc(NCc2ccccc2)n1
InChIKey: TWMNSQGYKDIDRO-KGENOOAVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 317.4, ALogP 3.84, HBA 5, HBD 2, PSA 62.2, QED 0.54
Compound (SMILES): O=C(N/N=C/c1cc2c(cc1Br)OCO2)c1ccccn1
InChIKey: CLOZMIQNMSWSMT-REZTVBANSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 348.16, ALogP 2.34, HBA 5, HBD 1, PSA 72.81, QED 0.68
Compound (SMILES): O=C(CN1c2ccccc2Sc2ccccc21)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: YBXHHZVHHDHTOD-LPYMAVHISA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 404.45, ALogP 4.35, HBA 6, HBD 1, PSA 87.84, QED 0.39
Compound (SMILES): O=C(N/N=C/C=C/c1ccco1)c1cnccn1
InChIKey: LYJQREZLYZWSAY-FFBKCXOWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 242.24, ALogP 1.5, HBA 5, HBD 1, PSA 80.38, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)c1no[n+]([O-])c1/C(=N/O)C(C)(C)C
InChIKey: VAXDKXBRJKIMBJ-LCYFTJDESA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 269.3, ALogP 1.76, HBA 6, HBD 1, PSA 102.63, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)O/N=C/c2ccc(N(C)C)cc2)cc1
InChIKey: FRUSCHINENZAQR-LDADJPATSA-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 282.34, ALogP 3.25, HBA 4, HBD 0, PSA 41.9, QED 0.49
Compound (SMILES): CCOC(=O)c1cc(N=CC(C#N)=C(O)OCC)c2ccc(OC)c(OC)c2c1
InChIKey: WJEGIHQZGQUQQX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.42, ALogP 4.07, HBA 8, HBD 1, PSA 110.37, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1ccco1
InChIKey: MXRGCOYEBPKDII-UKTHLTGXSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.22, ALogP 2.04, HBA 3, HBD 1, PSA 54.6, QED 0.63
Compound (SMILES): O=C(CNc1cccc(C(F)(F)F)c1)N/N=C/c1cccc(Br)c1
InChIKey: CQCCFFSLGUTDSM-LSFURLLWSA-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 400.2, ALogP 4.03, HBA 3, HBD 2, PSA 53.49, QED 0.59
Compound (SMILES): C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21
InChIKey: FZRBBCOQBHZGEI-HNENSFHCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.47, ALogP 1.55, HBA 7, HBD 0, PSA 84.64, QED 0.46
Compound (SMILES): Sc1nnc(-c2ccccc2)n1/N=C/c1cccs1
InChIKey: IPOYPASHMASOHF-NTEUORMPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.39, ALogP 3.18, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): Cc1ccc2nc(C)c(C(=O)N/N=C/c3ccc(N4CCOCC4)cc3)cc2c1
InChIKey: KAOYRUIXTLIZPG-BUVRLJJBSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.47, ALogP 3.45, HBA 5, HBD 1, PSA 66.82, QED 0.55
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nc2cc(C)ccc2[nH]1
InChIKey: GIEJOHSDEDUIKL-RUORAUPOSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.36, ALogP 3.34, HBA 5, HBD 3, PSA 96.55, QED 0.35
Compound (SMILES): C/C(=N/O)c1cccc(N2Cc3ccccc3C2)c1
InChIKey: LABPTVBJROJJKY-ATVHPVEESA-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 252.32, ALogP 3.41, HBA 3, HBD 1, PSA 35.83, QED 0.5
Compound (SMILES): O=C(CN1CCOCC1)N/N=C/c1c(O)ccc2ccccc12
InChIKey: DDUHHVSVZVKCPO-WOJGMQOQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.36, ALogP 1.33, HBA 5, HBD 2, PSA 74.16, QED 0.66
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccc2c(c1)OCO2)C(C)=O
InChIKey: UDKMXOXGMSXIAP-NTCAYCPXSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 278.26, ALogP 1.34, HBA 7, HBD 1, PSA 86.22, QED 0.38
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)cc(OC)c1
InChIKey: YZALTYFOCATYBV-BENRWUELSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  22634.07 nM (pChEMBL 4.644999980926514)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1cc(O)ccc1Br
InChIKey: LORAIYRAEUJSOA-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.28, ALogP 4.35, HBA 4, HBD 2, PSA 70.92, QED 0.46
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2cc3c(OC)cccc3[nH]2)c1
InChIKey: QNSTVLIOMAQVAA-RGVLZGJSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.38, ALogP 2.96, HBA 5, HBD 2, PSA 84.94, QED 0.53
Compound (SMILES): COc1cccc(C(=O)/C(C#N)=N/Nc2cccc(-c3ccnc(C)n3)c2)c1
InChIKey: PRCHBSXXKSNQKI-LHLOQNFPSA-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 371.4, ALogP 3.64, HBA 7, HBD 1, PSA 100.26, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(/N=C/c2cc(Br)ccc2O)cc1
InChIKey: BVSCZWKUKSCRLK-XDHOZWIPSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 347.26, ALogP 4.75, HBA 3, HBD 1, PSA 35.83, QED 0.79
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: VRCSTCUVVHYHRS-HAVVHWLPSA-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 444.56, ALogP 2.32, HBA 6, HBD 1, PSA 91.31, QED 0.5
Compound (SMILES): O=C(N/N=C1\CCCc2c1[nH]c1ccc(Cl)cc21)c1ccncc1
InChIKey: IYHPMSUEMBCZJE-CJLVFECKSA-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 338.8, ALogP 3.69, HBA 3, HBD 2, PSA 70.14, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(/C=N/Nc2nc3ccccc3s2)cc1
InChIKey: QTTRUZMZMHQLEN-LICLKQGHSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67491 nM (pChEMBL 4.171000003814697)
Descriptors: MW 310.38, ALogP 3.7, HBA 5, HBD 2, PSA 66.38, QED 0.57
Compound (SMILES): O/N=C\c1cnc(N2CCN(c3ccccc3)CC2)s1
InChIKey: ZNPRVYBMAZDKEJ-WJDWOHSUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.38, ALogP 2.28, HBA 6, HBD 1, PSA 51.96, QED 0.53
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)c1nnc2n1CCCCC2
InChIKey: KTRRUWMJMNXPMQ-DEDYPNTBSA-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 349.23, ALogP 3.65, HBA 6, HBD 1, PSA 78.89, QED 0.68
Compound (SMILES): O=S(=O)(N/N=C1\CC(c2ccccc2)Oc2ccccc21)c1ccccc1
InChIKey: VBUXUIBABREPPX-ZBJSNUHESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.45, ALogP 3.89, HBA 4, HBD 1, PSA 67.76, QED 0.7
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=N/NS(=O)(=O)c1ccc(Br)cc1)CCC2
InChIKey: NXWOVSFBVKFYEN-CZIZESTLSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9490 nM (pChEMBL 5.0229997634887695)
Descriptors: MW 407.33, ALogP 4.08, HBA 3, HBD 1, PSA 58.53, QED 0.78
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3ccc(O)cc3O)cc2)c1
InChIKey: GTAPYAIIWYXPPJ-VULFUBBASA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.38
Compound (SMILES): Cc1cccc(C(=O)O/N=C(\c2ccccc2)c2cccnc2)c1
InChIKey: WLUQTLFFJAFUTD-ZBJSNUHESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.36, ALogP 4, HBA 4, HBD 0, PSA 51.55, QED 0.42
Compound (SMILES): CCn1c(/C=N/Nc2ccc(C(=O)O)cc2)nc2ccccc21
InChIKey: FLHKFUVOYSTEDS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.34, ALogP 3.2, HBA 5, HBD 2, PSA 79.51, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(/N=C/C=C\c2ccco2)CC1
InChIKey: RIXYXHUGLYBJRG-NSFRZYPPSA-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 311.39, ALogP 3.11, HBA 5, HBD 0, PSA 41.21, QED 0.8
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccoc2C)cc1COc1ccc(Cl)cc1
InChIKey: BNTNNOCIDBSERY-FSJBWODESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 398.85, ALogP 4.59, HBA 5, HBD 1, PSA 73.06, QED 0.47
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3cccnc3)o2)c1
InChIKey: OGLMZOJADQEBTA-RGVLZGJSSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.32, ALogP 2.8, HBA 5, HBD 2, PSA 104.79, QED 0.55
Compound (SMILES): Cc1ccccc1C(=O)N/N=C/c1ccsc1C
InChIKey: JXSQDPJLOUOHOK-OQLLNIDSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.35, ALogP 3.13, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)c1cc(C(C)C)n[nH]1)c1ccco1
InChIKey: UKVGXSWHWMKYFJ-NTEUORMPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.3, ALogP 2.28, HBA 4, HBD 2, PSA 83.28, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)cc(Br)c1O
InChIKey: WKSNFRHDTVUXDA-CNHKJKLMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.2, ALogP 1.52, HBA 6, HBD 3, PSA 113.16, QED 0.4
Compound (SMILES): Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccccc1
InChIKey: LSICYZSYPLJLKI-RGVLZGJSSA-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 335.37, ALogP 3.84, HBA 6, HBD 1, PSA 85.35, QED 0.44
Compound (SMILES): CN1CCN(/N=C/c2ccc(OCc3ccccc3)cc2)CC1
InChIKey: YKTGLPHPYRTGRT-HMMYKYKNSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.41, ALogP 2.85, HBA 4, HBD 0, PSA 28.07, QED 0.8
Compound (SMILES): C/C(=N\NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1O
InChIKey: HBZUFNTXGGIEMG-NLRVBDNBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.49, ALogP 4.1, HBA 4, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=S)Nc3ccc(F)cc3)CC2)=C(O)C1
InChIKey: MSIANYAPWFZFPD-BUVRLJJBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.57, ALogP 3.41, HBA 5, HBD 2, PSA 68.17, QED 0.55
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1OC
InChIKey: VHDWFGPDJUOKSD-QGMBQPNBSA-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 392.39, ALogP 1.55, HBA 8, HBD 2, PSA 132.16, QED 0.4
Compound (SMILES): Cc1ccc(/C=N/Nc2nncn2N)cc1.Cl
InChIKey: GSWNZAJSSRYKGD-WXIWBVQFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 216.25, ALogP 0.75, HBA 6, HBD 2, PSA 81.12, QED 0.45
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)cc(OC)c1O
InChIKey: PFCMORHGMYASKH-VCHYOVAHSA-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 356.41, ALogP 2.84, HBA 8, HBD 2, PSA 81.76, QED 0.54
Compound (SMILES): C/C(=N\NC1=NC(=O)C(C)S1)c1ccc([N+](=O)[O-])cc1
InChIKey: DENILIYOMZVVQY-VGOFMYFVSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 292.32, ALogP 1.93, HBA 6, HBD 1, PSA 96.96, QED 0.52
Compound (SMILES): CCc1ccc(OCC(=O)N/N=C(\C)c2ccc3c(c2)OCCO3)cc1
InChIKey: ORSOVFGDRRTUBA-KGENOOAVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 354.41, ALogP 2.94, HBA 5, HBD 1, PSA 69.15, QED 0.64
Compound (SMILES): COc1ccc(/N=C2/SCC(c3ccc([N+](=O)[O-])cc3)=NN2CCO)cc1
InChIKey: DHZMDZXINRITIP-VHEBQXMUSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.43, ALogP 3.04, HBA 7, HBD 1, PSA 100.56, QED 0.6
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N/N=C/c3ccccc3)cc21
InChIKey: QKQWGPDOUYDQFD-UFFVCSGVSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 19722 nM (pChEMBL 4.710000038146973)
Descriptors: MW 353.35, ALogP 3.3, HBA 5, HBD 2, PSA 83.69, QED 0.54
Compound (SMILES): COC(=O)C/C=C/[C@@H](C)[C@@H](/C=N/OCC[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: WTZHDRHPQXYAKQ-MLKPLNMJSA-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 594.68, ALogP 2.61, HBA 11, HBD 1, PSA 155.89, QED 0.08
Compound (SMILES): ON=C1/C(=N\O)CC2(C/C1=N/O)OCCO2
InChIKey: RDCIKEVIDOSXDO-OZDSWYPASA-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 229.19, ALogP 0.01, HBA 8, HBD 3, PSA 116.23, QED 0.4
Compound (SMILES): CCOC(=O)N/N=C/c1cn(CCCOc2ccccc2)c2ccccc12
InChIKey: KFGONSJXOHPHMY-PXLXIMEGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.43, ALogP 4.19, HBA 5, HBD 1, PSA 64.85, QED 0.37