lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\c1ccccc1)C1=C(O)SCC1=O
InChIKey: CNJDUOGVWKRBHT-MDWZMJQESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.29, ALogP 2.86, HBA 4, HBD 1, PSA 49.66, QED 0.8
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)C(C)C)c([N+](=O)[O-])c1
InChIKey: SKTHEXSJNLZKIU-CPNJWEJPSA-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 406.46, ALogP 3.85, HBA 7, HBD 2, PSA 122.93, QED 0.39
Compound (SMILES): CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: WDZCUPBHRAEYDL-HJTBMZGUSA-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 877.04, ALogP 5.65, HBA 15, HBD 6, PSA 220.15, QED 0.09
Compound (SMILES): CCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)Nc1ccccc1OC
InChIKey: YLUWDJKAWNZJQS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.42, ALogP 2.59, HBA 8, HBD 1, PSA 99.86, QED 0.56
Compound (SMILES): Oc1ccc(/C=N/c2ccccc2-c2nc3ccccc3[nH]2)cc1
InChIKey: PLHSUBNFTVCBGZ-FYJGNVAPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.36, ALogP 4.69, HBA 3, HBD 2, PSA 61.27, QED 0.54
Compound (SMILES): Cc1cccc(OCC(=O)N/N=C\C=C\c2ccc3c(c2)OCO3)c1C
InChIKey: FOFUEKRAHFUWQU-SHYYXUARSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 5835 nM (pChEMBL 5.230000019073486)
Descriptors: MW 352.39, ALogP 3.23, HBA 5, HBD 1, PSA 69.15, QED 0.64
Compound (SMILES): COc1cc(/C=N\Nc2nc(-c3cccs3)c(NC(C)=O)s2)ccc1O
InChIKey: BJGFUBDYLKHDIC-NVMNQCDNSA-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 388.47, ALogP 3.99, HBA 8, HBD 3, PSA 95.84, QED 0.44
Compound (SMILES): O=S(=O)(/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: ROCKULJGBMKWIA-LDADJPATSA-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 311.36, ALogP 3.35, HBA 3, HBD 1, PSA 66.73, QED 0.75
Compound (SMILES): C(=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)\c1cccnc1
InChIKey: RTHILYFEIRNUJI-HZHRSRAPSA-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 382.43, ALogP 4.2, HBA 8, HBD 3, PSA 100.01, QED 0.33
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(=O)NCc2ccco2)c1O
InChIKey: UZQFDTKIEOHUBY-CAOOACKPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.3, ALogP 0.76, HBA 6, HBD 3, PSA 113.16, QED 0.43
Compound (SMILES): COC(=O)C1C(=O)/C(=C(/O)OC)C(c2ccc(C)cc2)C(C#N)(C#N)C1c1ccc(C)cc1
InChIKey: JRTLUGYXECJETE-QQTULTPQSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 444.49, ALogP 3.99, HBA 7, HBD 1, PSA 120.41, QED 0.33
Compound (SMILES): C/N=c1\scc(-c2ccc(OC)cc2)n1/N=C(\C)c1cccnc1
InChIKey: VTPJOKWUGUIYKR-FCPBYBIXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.44, ALogP 3.42, HBA 6, HBD 0, PSA 51.77, QED 0.68
Compound (SMILES): CCOc1ccc(/C=N/NC(=S)Nc2c(C)cccc2C)cc1
InChIKey: FLZMETYVJNPQMX-XDHOZWIPSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.45, ALogP 4.02, HBA 3, HBD 2, PSA 45.65, QED 0.49
Compound (SMILES): Clc1cccc(Cl)c1CO/N=C/c1c(-c2ccccc2)nc2n1CCS2
InChIKey: CWJORMLVBATDTA-SSDVNMTOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.32, ALogP 5.51, HBA 5, HBD 0, PSA 39.41, QED 0.42
Compound (SMILES): Cc1cc2ncn(/N=C/c3ccc(-c4ccccc4)o3)c2cc1C
InChIKey: MCVVPKRSPBWEBC-WSDLNYQXSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 315.38, ALogP 4.8, HBA 4, HBD 0, PSA 43.32, QED 0.51
Compound (SMILES): COc1ccccc1OCCn1cc(/C=N/NC(N)=S)c2ccccc21
InChIKey: OLMKWJQFUHZPDW-CIAFOILYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.46, ALogP 2.9, HBA 5, HBD 2, PSA 73.8, QED 0.38
Compound (SMILES): Cc1csc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1
InChIKey: ZMWCJPPJLMNUGJ-WUXMJOGZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 262.29, ALogP 2.81, HBA 6, HBD 1, PSA 80.42, QED 0.52
Compound (SMILES): Cc1nnc(S)n1/N=C/c1ccccc1
InChIKey: TZLIZRNPRQZEQW-YRNVUSSQSA-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 218.29, ALogP 1.76, HBA 5, HBD 1, PSA 43.07, QED 0.62
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1O
InChIKey: QHOFVKUEEJMXOJ-MFKUBSTISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.43, ALogP 4.38, HBA 5, HBD 2, PSA 83.81, QED 0.39
Compound (SMILES): Cn1/c(=N\c2ccc(N3CCOCC3)cc2)ccc2ccccc21
InChIKey: QMQBIGNXUXRHPE-MRCUWXFGSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 319.41, ALogP 3.25, HBA 4, HBD 0, PSA 29.76, QED 0.73
Compound (SMILES): CC1=C/C(=N\NC2=NC(=O)C(CC(=O)Nc3ccccc3)S2)CC(C)(C)C1
InChIKey: GWPPJMWKLYZPKC-HZHRSRAPSA-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 384.51, ALogP 3.73, HBA 5, HBD 2, PSA 82.92, QED 0.78
Compound (SMILES): CCCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: HMLYNSHDDHJYNW-SZXQPVLSSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 445.48, ALogP 2.76, HBA 8, HBD 0, PSA 107.92, QED 0.33
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N/N=C/c1ccc(F)cc1
InChIKey: JIVJNOHXXSKWSA-CVKSISIWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 483.52, ALogP 2.94, HBA 6, HBD 1, PSA 97.3, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/Nc3nn[nH]n3)o2)c1
InChIKey: UPZHAFAEPFBISJ-VGOFMYFVSA-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 298.26, ALogP 1.6, HBA 7, HBD 3, PSA 129.29, QED 0.48
Compound (SMILES): CCOc1ccc(/C=N/NC(N)=S)cc1
InChIKey: DMNXZOIAXPUZKV-KPKJPENVSA-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 223.3, ALogP 1.25, HBA 3, HBD 2, PSA 59.64, QED 0.46
Compound (SMILES): Cc1ccc(/C=N/Nc2[nH]cnc3ncnc2-3)cc1
InChIKey: OYTXEQXDHCHESA-NGYBGAFCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 252.28, ALogP 2.06, HBA 5, HBD 2, PSA 78.85, QED 0.55
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/c1ccc(Cl)cc1
InChIKey: HXFBDUNKAVHCRG-OVCLIPMQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.76, ALogP 3.36, HBA 6, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): Cc1ccsc1/C=N/N=C/c1sccc1C
InChIKey: AQSGGOLDOQGOAO-FNCQTZNRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.38, ALogP 3.88, HBA 4, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): COc1ccccc1/C=C\C=N\n1c(S)nnc1C1CCCCC1
InChIKey: LZIPXNVTYQCQDR-BPLVKSTGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.47, ALogP 4.17, HBA 6, HBD 1, PSA 52.3, QED 0.66
Compound (SMILES): Cc1cc(C)n(CCC(=O)N/N=C/c2ccccc2O)n1
InChIKey: FIOPZCORJSNENW-MHWRWJLKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.33, ALogP 1.75, HBA 5, HBD 2, PSA 79.51, QED 0.65
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cnccn2)c1O
InChIKey: ZRUBMUPYAHQRPT-FRKPEAEDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.26, ALogP 0.95, HBA 6, HBD 2, PSA 96.7, QED 0.64
Compound (SMILES): C=CCOc1ccccc1/C=N/NC(=O)Cc1ccc(C)cc1
InChIKey: RCNULWQFMOXYAC-XSFVSMFZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.38, ALogP 3.25, HBA 3, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c2ccccc2n1
InChIKey: ORRQENJAAWAKLX-AWQFTUOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.23, ALogP 3.68, HBA 6, HBD 2, PSA 117.72, QED 0.37
Compound (SMILES): O=c1oc2ccccc2nc1/C=C(O)/C=C/c1ccc(F)cc1
InChIKey: IIPJPUJXHJMBLM-KSMSJBKCSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.3, ALogP 3.94, HBA 4, HBD 1, PSA 63.33, QED 0.59
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccc(N3CCOCC3)cc2)n1
InChIKey: UREMOXSJSBJSJF-LDADJPATSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1509 (Primary screen.), 1523 (Confirmation screen in triplicates.)]
Measurement: EC50 > 49800 nM (pChEMBL 4.302999973297119)
Descriptors: MW 311.39, ALogP 2.38, HBA 6, HBD 1, PSA 62.64, QED 0.69
Compound (SMILES): Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)c2nonc2N)o1
InChIKey: JAVCTDZUTOKGRG-CNHKJKLMSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.33, ALogP 2.2, HBA 9, HBD 2, PSA 162.68, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: YZJIWNOEFKHQBI-WOJGMQOQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.38, ALogP 2.79, HBA 3, HBD 2, PSA 74.32, QED 0.57
Compound (SMILES): Cc1cccc(N/N=C(/C=O)C(=O)c2cccs2)c1
InChIKey: UBIDKRJKRGCJGW-VBKFSLOCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.33, ALogP 2.91, HBA 5, HBD 1, PSA 58.53, QED 0.3
Compound (SMILES): Cn1nccc1C(=O)Oc1cccc(/C=N/NC(=O)c2ccccc2O)c1
InChIKey: OIDZIKMEPRQHNI-UDWIEESQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.36, ALogP 2.11, HBA 7, HBD 2, PSA 105.81, QED 0.31
Compound (SMILES): Nc1nonc1C(=O)NCC/N=C/c1cc(Cc2ccccc2)cc(Br)c1O
InChIKey: FNTXZPIFHIHNPC-SSDVNMTOSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: PUBCHEM_BIOASSAY: 14-3-3 protein interaction modulators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 422 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.29, ALogP 2.56, HBA 7, HBD 3, PSA 126.63, QED 0.38
Compound (SMILES): C/C(=N\N(Cc1ccccc1)c1ccccc1)c1ccncc1.O=P(O)(O)O
InChIKey: CCQJPAZXJUXIDQ-GDHRODDYSA-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 301.39, ALogP 4.51, HBA 3, HBD 0, PSA 28.49, QED 0.51
Compound (SMILES): CC(C)NC(=S)N/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: VQPFTIAVJDKNIS-LFIBNONCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 306.44, ALogP 1.73, HBA 4, HBD 2, PSA 48.89, QED 0.5
Compound (SMILES): Oc1oc(-c2ccccc2)nc1/C=N/c1nccs1
InChIKey: UGUIPEONHVWAJQ-OVCLIPMQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.3, ALogP 3.25, HBA 6, HBD 1, PSA 71.51, QED 0.74
Compound (SMILES): CN(C)c1ccc(/C(=N\O)C(F)(F)F)cc1
InChIKey: MGYZWTOQCDBJDD-NTEUORMPSA-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 232.21, ALogP 2.49, HBA 3, HBD 1, PSA 35.83, QED 0.48
Compound (SMILES): COC(=O)c1ccc(/C=N/NC(=S)NC(C)C)cc1
InChIKey: KSDMLZFPVRQKSY-RIYZIHGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 279.37, ALogP 1.68, HBA 4, HBD 2, PSA 62.72, QED 0.38
Compound (SMILES): CCc1c(O)c(/C(C)=N\O)c(=O)n(-c2ccccc2)c1-c1ccccc1
InChIKey: FCAXIMLOEHPSKC-HMAPJEAMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.4, ALogP 3.97, HBA 5, HBD 2, PSA 74.82, QED 0.43
Compound (SMILES): CCOc1cc(/C=N/NC(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)ccc1O
InChIKey: QIBIMKBKMKUCRX-LIMNOBDPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 431.8, ALogP 3.54, HBA 6, HBD 3, PSA 99.08, QED 0.48
Compound (SMILES): Oc1[nH]c2ccccc2c1/C=N/c1nccs1
InChIKey: BSKQAAYIGGYUAZ-VGOFMYFVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.29, ALogP 3.08, HBA 4, HBD 2, PSA 61.27, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)c(O)c1
InChIKey: JWCCDHPEWDZONC-LFVJCYFKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.95, ALogP 4.04, HBA 5, HBD 1, PSA 42.31, QED 0.71
Compound (SMILES): C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)/C=C\c1ccccc1
InChIKey: KTNJYRDINHJXNN-LZBRKGMLSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 335.41, ALogP 2.55, HBA 3, HBD 2, PSA 70.56, QED 0.46
Compound (SMILES): COc1ccc(OC)c(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCC3=CCCCC3)C2=O)c1
InChIKey: MVPKXYGNXZGEIT-OHYPFYFLSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 511.62, ALogP 5.69, HBA 6, HBD 1, PSA 80.23, QED 0.44
Compound (SMILES): CCCc1c(C(=O)N/N=C/C(C)=C/c2ccco2)nnn1-c1nonc1N
InChIKey: FRRQUZLALWXYHD-FSTQYXDXSA-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 370.37, ALogP 1.6, HBA 10, HBD 2, PSA 150.25, QED 0.47
Compound (SMILES): CNC(=S)N/N=C/c1cn(CCOc2ccc(OC)cc2)c2ccccc12
InChIKey: RWGCAWBFUPGYEE-LPYMAVHISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.49, ALogP 3.16, HBA 5, HBD 2, PSA 59.81, QED 0.37
Compound (SMILES): COc1ccc(NC(C)C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: ULMMXYBIBWLCFT-CXUHLZMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.38, ALogP 2.62, HBA 7, HBD 2, PSA 105.86, QED 0.45
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)C4C5C=CC(C6CC56)C4C3=O)o2)cc1
InChIKey: KZKKWYQBWMMMGH-OPEKNORGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.43, ALogP 3.12, HBA 6, HBD 0, PSA 89.18, QED 0.33
Compound (SMILES): Cn1c(/C=N/n2cnnc2)nc2ccccc21
InChIKey: IOFQNWOEQOCMTP-MKMNVTDBSA-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 226.24, ALogP 1.05, HBA 6, HBD 0, PSA 60.89, QED 0.61
Compound (SMILES): NC(=S)N/N=C/c1ccc2c(c1)OCCO2
InChIKey: RSYHOHHBSJILHY-WUXMJOGZSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 237.28, ALogP 0.62, HBA 4, HBD 2, PSA 68.87, QED 0.45
Compound (SMILES): Cc1ccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(O)cc32)cc1
InChIKey: RBSSRAAZZZALGM-LTGZKZEYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.46, ALogP 3.95, HBA 4, HBD 3, PSA 65.88, QED 0.56
Compound (SMILES): COc1ccc(N/N=C(\C#N)C(N)=O)cc1
InChIKey: GBQSUNNLJBYSQN-NTEUORMPSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 = 2964 nM (pChEMBL 5.53000020980835)
Descriptors: MW 218.22, ALogP 0.47, HBA 5, HBD 2, PSA 100.5, QED 0.57
Compound (SMILES): Cc1nnc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)nc1O
InChIKey: OQCVGSPOJORKJW-LFYBBSHMSA-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 290.24, ALogP 0.95, HBA 9, HBD 3, PSA 146.66, QED 0.43
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CC(N)=O)=C(O)C1
InChIKey: NSRJBLZGKULFMZ-WLRTZDKTSA-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 224.26, ALogP 0.74, HBA 4, HBD 2, PSA 92.75, QED 0.69
Compound (SMILES): O=C(CSc1ccccn1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: DKDKDNMWXYJOBI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 316.34, ALogP 2.23, HBA 6, HBD 1, PSA 97.49, QED 0.38
Compound (SMILES): COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: YSQBECIITZPTLI-CHBUXZQWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 382.38, ALogP 1.88, HBA 6, HBD 2, PSA 122.93, QED 0.31
Compound (SMILES): COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: BMAXDEGKBWHOMQ-VCHYOVAHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.41, ALogP 1.81, HBA 7, HBD 2, PSA 112.24, QED 0.57
Compound (SMILES): CCOC(=O)c1c(/N=C/N(C)C)sc(/C=N/Nc2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: XZKWPJBVQJAWPQ-OAMFTAOGSA-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 454.98, ALogP 5.91, HBA 6, HBD 1, PSA 66.29, QED 0.2
Compound (SMILES): COc1cccc(/C=N/N2CCN(c3ccccc3OC)CC2)c1
InChIKey: HGXOGRBXPZNIIT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.41, ALogP 2.86, HBA 5, HBD 0, PSA 37.3, QED 0.79
Compound (SMILES): COc1cc(C2C3=C(N=C(C)/C2=C(/O)OCCC#N)c2ccccc2S3(=O)=O)cc(OC)c1OC
InChIKey: HBMQLVYSMHIFFR-LKUDQCMESA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.54, ALogP 4.13, HBA 9, HBD 1, PSA 127.44, QED 0.45
Compound (SMILES): C/C(=N\NC(=O)C1(C)CC1(Br)Br)c1cccc(NC(=O)c2ccc(C)o2)c1
InChIKey: LNSRFQCZXYUGCI-FSJBWODESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 497.19, ALogP 4.58, HBA 4, HBD 2, PSA 83.7, QED 0.36
Compound (SMILES): N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(N)=S
InChIKey: CBDUSBXALDFHAY-SFQUDFHCSA-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.43, ALogP 0.29, HBA 7, HBD 2, PSA 120.81, QED 0.44
Compound (SMILES): CCc1[nH]nc2c1/C(=N\O)CC(c1ccccc1)C2
InChIKey: ISILGQRKZHKECV-JXAWBTAJSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.32, ALogP 2.88, HBA 3, HBD 2, PSA 61.27, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)N=C(N/N=C/c3ccco3)S2)cc1C
InChIKey: SMESDSSDEALFHS-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.43, ALogP 2.85, HBA 6, HBD 2, PSA 96.06, QED 0.64
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: AKTDZBWEHCENQD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.92, ALogP 3.97, HBA 5, HBD 2, PSA 87.63, QED 0.47
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2O)[nH]n1
InChIKey: IEQGEYFHAFCERY-RQZCQDPDSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3742 nM (pChEMBL 5.429999828338623)
Descriptors: MW 324.34, ALogP 1.68, HBA 6, HBD 3, PSA 108.19, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccccc2O)cc1
InChIKey: XJVKBLIQFJUWHM-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.4, ALogP 1.13, HBA 5, HBD 3, PSA 107.86, QED 0.54
Compound (SMILES): Cc1ccsc1/C=N/n1c(S)nnc1-c1cccnc1
InChIKey: XNQJGKWANIEKOV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.4, ALogP 2.88, HBA 7, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): O=C(O)CC/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: JCSHJOVLJPJVLY-LCYFTJDESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4786 nM (pChEMBL 5.320000171661377)
Descriptors: MW 281.22, ALogP 1.31, HBA 6, HBD 3, PSA 142.13, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(/C=[N+](\[O-])CCO)o1
InChIKey: QSWZUVFMUIEHAG-YVMONPNESA-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 = 5783 nM (pChEMBL 5.239999771118164)
Descriptors: MW 200.15, ALogP 0.11, HBA 5, HBD 1, PSA 102.58, QED 0.24
Compound (SMILES): CN(/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: FBNFLHMGTZRYOE-UKTHLTGXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.24, ALogP 2.66, HBA 5, HBD 0, PSA 71.88, QED 0.47
Compound (SMILES): Cc1cc(/C=N\NC(=O)CC(=O)NC2CCCCC2)c(C)n1-c1cccc(Cl)c1Cl
InChIKey: ADVLKSFTWPMJSK-MXAYSNPKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.38, ALogP 4.69, HBA 4, HBD 2, PSA 75.49, QED 0.38
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccn3C)c(=O)n2C1c1cccc(OC)c1OC
InChIKey: UEJAYSAZTBXPSA-AQTBWJFISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.55, ALogP 2.15, HBA 9, HBD 0, PSA 84.05, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cccs1)c1c[nH]c2ccccc12
InChIKey: BRYDGNJSVIMVRM-LZYBPNLTSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.33, ALogP 2.99, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): CC/C(=N\Nc1ccnc2cc(Cl)ccc12)c1ccc(O)cc1
InChIKey: WOZNDRYNJWTXRL-LTGZKZEYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.8, ALogP 4.82, HBA 4, HBD 2, PSA 57.51, QED 0.53
Compound (SMILES): COc1ccc(N/N=C(/C(C)=O)N2CCCc3ccccc32)cc1
InChIKey: IIAOZJATFGPBRG-VZCXRCSSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.4, ALogP 3.46, HBA 4, HBD 1, PSA 53.93, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: XGEMBWZUWCISAT-QGOAFFKASA-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 = 1990.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.36, ALogP 4.19, HBA 4, HBD 0, PSA 58.74, QED 0.46
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3O)C2=O)o1
InChIKey: JPLXZLVPSVAFLM-KTNAISAUSA-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 389.41, ALogP 3.44, HBA 8, HBD 1, PSA 109.18, QED 0.28
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2ccncc2)c(C)n1-c1ccccc1
InChIKey: VJRGICCETPBLJB-FYJGNVAPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.38, ALogP 3.25, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): Cc1ccc(C2C(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)=C(c3ccccc3)Oc3ccccc32)cc1
InChIKey: MNXDKWXDLTUETH-FADJLKOXSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 511.63, ALogP 7.13, HBA 5, HBD 0, PSA 48.52, QED 0.24
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cc(-c2ccccc2)[nH]n1
InChIKey: DXSZWTCLAHLHGX-UPINRHINSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.36, ALogP 3.41, HBA 5, HBD 2, PSA 113.28, QED 0.4
Compound (SMILES): Br.Cc1ccccc1/N=C/C=C1/C=C(c2ccccc2)OC(C)(C)O1
InChIKey: HPCNFESCAXBQDH-OQGGFRJHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.4, ALogP 5.41, HBA 3, HBD 0, PSA 30.82, QED 0.71
Compound (SMILES): COc1ccc(-c2oc(/N=C/N3CCCC3)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: GPQMZXKHXCWJDP-WGOQTCKBSA-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 401.47, ALogP 5.26, HBA 5, HBD 0, PSA 70.99, QED 0.42
Compound (SMILES): COCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N\c1ccccc1
InChIKey: BFRHBTLZVUBPJK-JTUXUYRKSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.59, ALogP 4.55, HBA 7, HBD 0, PSA 63.6, QED 0.53