lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccccn1)CO2
InChIKey: JDJGSIZJBSTISP-NHDPSOOVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 339.4, ALogP 2.67, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): CN(C)c1cc(NN=Cc2ccco2)nc(N(C)C)n1
InChIKey: CNYBDQYBKLTMQK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 75600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 274.33, ALogP 1.65, HBA 7, HBD 1, PSA 69.79, QED 0.66
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
InChIKey: ITXCAGBYQIGJMI-LVZFUZTISA-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 442.5, ALogP 3.35, HBA 9, HBD 2, PSA 133.9, QED 0.46
Compound (SMILES): COc1cc(OC)cc(-c2nc(/C=C/c3ccccc3)no2)c1
InChIKey: ARYHJBYBIWXGDE-CMDGGOBGSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 308.34, ALogP 3.92, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)Cc1nnc(N)s1
InChIKey: LUODZMUZNLOGRQ-FRKPEAEDSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 314.37, ALogP 1.6, HBA 6, HBD 3, PSA 109.05, QED 0.5
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HMLFMEWLMCPIPK-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 447.51, ALogP 2.53, HBA 5, HBD 2, PSA 77.57, QED 0.63
Compound (SMILES): CCc1ccc(-c2nc(/C=C/c3ccc(F)cc3)no2)cc1
InChIKey: GOYZURAYKXYTMS-KPKJPENVSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 294.33, ALogP 4.61, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CCc1cccc2c(C(=O)CN3C(=O)c4ccccc4C3=O)c[nH]c12
InChIKey: ICIRDDJIMKYEMQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 332.36, ALogP 3.21, HBA 3, HBD 1, PSA 70.24, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)CCC2=O)cc1
InChIKey: QLNOPHDWPSAMRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 282.32, ALogP 0.03, HBA 4, HBD 1, PSA 97.54, QED 0.79
Compound (SMILES): CC(C)CC(=O)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIKey: IQYMUKSABVGAII-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 353.45, ALogP 4.53, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): COc1ccc(N2CC(C(=O)N/N=C/c3c[nH]c4ccccc34)CC2=O)cc1
InChIKey: ONRICFVLRAYPPC-FSJBWODESA-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 376.42, ALogP 2.68, HBA 4, HBD 2, PSA 86.79, QED 0.53
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C
InChIKey: YQXATWOKTUWEGB-HNENSFHCSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.41, ALogP 3.96, HBA 4, HBD 0, PSA 49.74, QED 0.79
Compound (SMILES): CC(C)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: YHLBFWJCANVNLO-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 454.48, ALogP 5.61, HBA 6, HBD 2, PSA 100.88, QED 0.37
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIKey: BNBJEPHFXKGULO-WYMPLXKRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.85, ALogP 4.28, HBA 6, HBD 3, PSA 133.93, QED 0.29
Compound (SMILES): Fc1ccc(/C=C/c2nc(-c3ccccc3)no2)cc1
InChIKey: AXEUKKRECLPMFL-DHZHZOJOSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 266.28, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCCO4)n2)cc1Cl
InChIKey: INAVVYMHODCJNF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 388.25, ALogP 4.83, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccccn1)CO2
InChIKey: JDJGSIZJBSTISP-NHDPSOOVSA-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 339.4, ALogP 2.67, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
InChIKey: ITXCAGBYQIGJMI-LVZFUZTISA-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 442.5, ALogP 3.35, HBA 9, HBD 2, PSA 133.9, QED 0.46
Compound (SMILES): COc1ccc(N2CC(C(=O)N/N=C/c3c[nH]c4ccccc34)CC2=O)cc1
InChIKey: ONRICFVLRAYPPC-FSJBWODESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.42, ALogP 2.68, HBA 4, HBD 2, PSA 86.79, QED 0.53
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C
InChIKey: YQXATWOKTUWEGB-HNENSFHCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 324.41, ALogP 3.96, HBA 4, HBD 0, PSA 49.74, QED 0.79
Compound (SMILES): CC(C)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: YHLBFWJCANVNLO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 454.48, ALogP 5.61, HBA 6, HBD 2, PSA 100.88, QED 0.37
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIKey: BNBJEPHFXKGULO-WYMPLXKRSA-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 452.85, ALogP 4.28, HBA 6, HBD 3, PSA 133.93, QED 0.29
Compound (SMILES): Fc1ccc(/C=C/c2nc(-c3ccccc3)no2)cc1
InChIKey: AXEUKKRECLPMFL-DHZHZOJOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 266.28, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCCO4)n2)cc1Cl
InChIKey: INAVVYMHODCJNF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 388.25, ALogP 4.83, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccccn1)CO2
InChIKey: JDJGSIZJBSTISP-NHDPSOOVSA-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 339.4, ALogP 2.67, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
InChIKey: ITXCAGBYQIGJMI-LVZFUZTISA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.5, ALogP 3.35, HBA 9, HBD 2, PSA 133.9, QED 0.46
Compound (SMILES): COc1ccc(N2CC(C(=O)N/N=C/c3c[nH]c4ccccc34)CC2=O)cc1
InChIKey: ONRICFVLRAYPPC-FSJBWODESA-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 376.42, ALogP 2.68, HBA 4, HBD 2, PSA 86.79, QED 0.53
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C
InChIKey: YQXATWOKTUWEGB-HNENSFHCSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 324.41, ALogP 3.96, HBA 4, HBD 0, PSA 49.74, QED 0.79
Compound (SMILES): CC(C)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: YHLBFWJCANVNLO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 454.48, ALogP 5.61, HBA 6, HBD 2, PSA 100.88, QED 0.37
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIKey: BNBJEPHFXKGULO-WYMPLXKRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 452.85, ALogP 4.28, HBA 6, HBD 3, PSA 133.93, QED 0.29
Compound (SMILES): Fc1ccc(/C=C/c2nc(-c3ccccc3)no2)cc1
InChIKey: AXEUKKRECLPMFL-DHZHZOJOSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 266.28, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCCO4)n2)cc1Cl
InChIKey: INAVVYMHODCJNF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.25, ALogP 4.83, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccccn1)CO2
InChIKey: JDJGSIZJBSTISP-NHDPSOOVSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159, AID540340]
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 339.4, ALogP 2.67, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
InChIKey: ITXCAGBYQIGJMI-LVZFUZTISA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.5, ALogP 3.35, HBA 9, HBD 2, PSA 133.9, QED 0.46
Compound (SMILES): COc1ccc(N2CC(C(=O)N/N=C/c3c[nH]c4ccccc34)CC2=O)cc1
InChIKey: ONRICFVLRAYPPC-FSJBWODESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.42, ALogP 2.68, HBA 4, HBD 2, PSA 86.79, QED 0.53
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C
InChIKey: YQXATWOKTUWEGB-HNENSFHCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 324.41, ALogP 3.96, HBA 4, HBD 0, PSA 49.74, QED 0.79
Compound (SMILES): CC(C)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: YHLBFWJCANVNLO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 454.48, ALogP 5.61, HBA 6, HBD 2, PSA 100.88, QED 0.37
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIKey: BNBJEPHFXKGULO-WYMPLXKRSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 452.85, ALogP 4.28, HBA 6, HBD 3, PSA 133.93, QED 0.29
Compound (SMILES): Fc1ccc(/C=C/c2nc(-c3ccccc3)no2)cc1
InChIKey: AXEUKKRECLPMFL-DHZHZOJOSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.28, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCCO4)n2)cc1Cl
InChIKey: INAVVYMHODCJNF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.25, ALogP 4.83, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccccn1)CO2
InChIKey: JDJGSIZJBSTISP-NHDPSOOVSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of the CCR6 receptor using a CXCR5 receptor luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159, AID540334]
Measurement: IC50 = 25168 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.4, ALogP 2.67, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
InChIKey: ITXCAGBYQIGJMI-LVZFUZTISA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 21088 nM (pChEMBL 4.679999828338623)
Descriptors: MW 442.5, ALogP 3.35, HBA 9, HBD 2, PSA 133.9, QED 0.46
Compound (SMILES): COc1ccc(N2CC(C(=O)N/N=C/c3c[nH]c4ccccc34)CC2=O)cc1
InChIKey: ONRICFVLRAYPPC-FSJBWODESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 376.42, ALogP 2.68, HBA 4, HBD 2, PSA 86.79, QED 0.53
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C
InChIKey: YQXATWOKTUWEGB-HNENSFHCSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 324.41, ALogP 3.96, HBA 4, HBD 0, PSA 49.74, QED 0.79
Compound (SMILES): CC(C)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: YHLBFWJCANVNLO-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  975 nM (pChEMBL 6.011000156402588)
Descriptors: MW 454.48, ALogP 5.61, HBA 6, HBD 2, PSA 100.88, QED 0.37
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIKey: BNBJEPHFXKGULO-WYMPLXKRSA-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 452.85, ALogP 4.28, HBA 6, HBD 3, PSA 133.93, QED 0.29
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCCO4)n2)cc1Cl
InChIKey: INAVVYMHODCJNF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 388.25, ALogP 4.83, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccccn1)CO2
InChIKey: JDJGSIZJBSTISP-NHDPSOOVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of the CCR6 receptor using an APJ receptor luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 339.4, ALogP 2.67, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
InChIKey: ITXCAGBYQIGJMI-LVZFUZTISA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.5, ALogP 3.35, HBA 9, HBD 2, PSA 133.9, QED 0.46
Compound (SMILES): COc1ccc(N2CC(C(=O)N/N=C/c3c[nH]c4ccccc34)CC2=O)cc1
InChIKey: ONRICFVLRAYPPC-FSJBWODESA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 376.42, ALogP 2.68, HBA 4, HBD 2, PSA 86.79, QED 0.53
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C
InChIKey: YQXATWOKTUWEGB-HNENSFHCSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 324.41, ALogP 3.96, HBA 4, HBD 0, PSA 49.74, QED 0.79
Compound (SMILES): CC(C)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: YHLBFWJCANVNLO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 454.48, ALogP 5.61, HBA 6, HBD 2, PSA 100.88, QED 0.37
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIKey: BNBJEPHFXKGULO-WYMPLXKRSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.85, ALogP 4.28, HBA 6, HBD 3, PSA 133.93, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccccn1)CO2
InChIKey: JDJGSIZJBSTISP-NHDPSOOVSA-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 339.4, ALogP 2.67, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
InChIKey: ITXCAGBYQIGJMI-LVZFUZTISA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.5, ALogP 3.35, HBA 9, HBD 2, PSA 133.9, QED 0.46
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C
InChIKey: YQXATWOKTUWEGB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.41, ALogP 3.96, HBA 4, HBD 0, PSA 49.74, QED 0.79
Compound (SMILES): CC(C)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: YHLBFWJCANVNLO-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 454.48, ALogP 5.61, HBA 6, HBD 2, PSA 100.88, QED 0.37
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIKey: BNBJEPHFXKGULO-WYMPLXKRSA-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  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.85, ALogP 4.28, HBA 6, HBD 3, PSA 133.93, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccccn1)CO2
InChIKey: JDJGSIZJBSTISP-NHDPSOOVSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 339.4, ALogP 2.67, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
InChIKey: ITXCAGBYQIGJMI-LVZFUZTISA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.5, ALogP 3.35, HBA 9, HBD 2, PSA 133.9, QED 0.46
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C
InChIKey: YQXATWOKTUWEGB-HNENSFHCSA-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 324.41, ALogP 3.96, HBA 4, HBD 0, PSA 49.74, QED 0.79
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIKey: BNBJEPHFXKGULO-WYMPLXKRSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 452.85, ALogP 4.28, HBA 6, HBD 3, PSA 133.93, QED 0.29
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
InChIKey: ITXCAGBYQIGJMI-LVZFUZTISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.5, ALogP 3.35, HBA 9, HBD 2, PSA 133.9, QED 0.46
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C
InChIKey: YQXATWOKTUWEGB-HNENSFHCSA-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 324.41, ALogP 3.96, HBA 4, HBD 0, PSA 49.74, QED 0.79
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIKey: BNBJEPHFXKGULO-WYMPLXKRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.85, ALogP 4.28, HBA 6, HBD 3, PSA 133.93, QED 0.29
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
InChIKey: ITXCAGBYQIGJMI-LVZFUZTISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.5, ALogP 3.35, HBA 9, HBD 2, PSA 133.9, QED 0.46
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C
InChIKey: YQXATWOKTUWEGB-HNENSFHCSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 324.41, ALogP 3.96, HBA 4, HBD 0, PSA 49.74, QED 0.79
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIKey: BNBJEPHFXKGULO-WYMPLXKRSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94106 nM (pChEMBL 4.026000022888184)
Descriptors: MW 452.85, ALogP 4.28, HBA 6, HBD 3, PSA 133.93, QED 0.29
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
InChIKey: ITXCAGBYQIGJMI-LVZFUZTISA-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 442.5, ALogP 3.35, HBA 9, HBD 2, PSA 133.9, QED 0.46
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C
InChIKey: YQXATWOKTUWEGB-HNENSFHCSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 324.41, ALogP 3.96, HBA 4, HBD 0, PSA 49.74, QED 0.79
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
InChIKey: ITXCAGBYQIGJMI-LVZFUZTISA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 4557 nM (pChEMBL 5.340000152587891)
Descriptors: MW 442.5, ALogP 3.35, HBA 9, HBD 2, PSA 133.9, QED 0.46
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2N=[N+]=[N-]
InChIKey: SQPVYAMHTRZYEI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.33, ALogP 3.54, HBA 5, HBD 0, PSA 96.54, QED 0.48
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIKey: BNBJEPHFXKGULO-WYMPLXKRSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 452.85, ALogP 4.28, HBA 6, HBD 3, PSA 133.93, QED 0.29
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIKey: BNBJEPHFXKGULO-WYMPLXKRSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.85, ALogP 4.28, HBA 6, HBD 3, PSA 133.93, QED 0.29
Compound (SMILES): CC1(C(=O)N/N=C/c2c(F)c(F)c(F)c(F)c2F)CC1(Cl)Cl
InChIKey: JKFKIDAMDCXOGR-QFOIDUMCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 7175 nM (pChEMBL 5.144000053405762)
Descriptors: MW 361.1, ALogP 3.42, HBA 2, HBD 1, PSA 41.46, QED 0.22
Compound (SMILES): Fc1ccc(Nc2ncnc(Nc3ccc4[nH]ncc4c3)n2)cc1
InChIKey: NRGOEUKPNMBABW-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 321.32, ALogP 3.37, HBA 6, HBD 3, PSA 91.41, QED 0.53
Compound (SMILES): CCOc1ccc(-c2nc(C(=O)N(C3CCCCC3)C3CCCCC3)co2)cc1OCC
InChIKey: ZKVGQZJGVLNTDE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Sphingosine 1-Phosphate Receptor 2 (S1P2) agonist assay. (Class of assay: confirmatory) 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.58, ALogP 6.25, HBA 5, HBD 0, PSA 64.8, QED 0.49
Compound (SMILES): Cc1cc(=O)[nH]c(-n2[nH]c3c(c2=O)CCCC3)n1
InChIKey: ZIRMOHZKJYUEBC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 246.27, ALogP 0.44, HBA 4, HBD 2, PSA 83.54, QED 0.77
Compound (SMILES): O=S(=O)(N/N=C/c1ccccc1OCc1ccc(Cl)cc1)c1ccccc1
InChIKey: CQAPIRAUCPZAFR-HYARGMPZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.89, ALogP 4.23, HBA 4, HBD 1, PSA 67.76, QED 0.48
Compound (SMILES): O=C(NCC1CC1)c1ccc(-c2cn[nH]c2)c2ccoc12
InChIKey: AUIMYCDTISRPNE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 281.32, ALogP 2.96, HBA 3, HBD 2, PSA 70.92, QED 0.77
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2cccc(Cl)c2)cc1
InChIKey: FWQKTZCKWQLAQJ-YBFXNURJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.79, ALogP 4.23, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): CCCOc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3F)cc2)c1
InChIKey: XZZUBMJMGJRIKY-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 378.45, ALogP 5.17, HBA 3, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1ccc([N+](=O)[O-])cc1
InChIKey: RBKVBYNUCKZGOJ-LICLKQGHSA-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.31, ALogP 3.83, HBA 4, HBD 2, PSA 83.32, QED 0.44
Compound (SMILES): O=C(N/N=C1/C(=O)c2cccc3cccc1c23)c1ccc(Cl)cc1
InChIKey: NFLMKMJDUCVJOE-HEHNFIMWSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 334.76, ALogP 3.82, HBA 3, HBD 1, PSA 58.53, QED 0.72
Compound (SMILES): COc1ccccc1N/N=C(\C(C)=O)C(=S)Nc1ccccc1
InChIKey: GHKXGQLUNORSBI-CAPFRKAQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.41, ALogP 3.49, HBA 5, HBD 2, PSA 62.72, QED 0.48
Compound (SMILES): COc1cc(/C=N/NC(=S)NCCc2ccccc2)cc(OC)c1OC
InChIKey: BDPUNHHPOHJBAE-FYJGNVAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.48, ALogP 2.75, HBA 5, HBD 2, PSA 64.11, QED 0.42
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1
InChIKey: FNSOKQUJLPEXHD-XSFVSMFZSA-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 369.47, ALogP 3.2, HBA 8, HBD 1, PSA 82.68, QED 0.64
Compound (SMILES): COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)c1
InChIKey: HCARGNZBFXLZHW-BUHFOSPRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 4.51, HBA 6, HBD 2, PSA 101.57, QED 0.37
Compound (SMILES): COC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2C1c1ccc(F)cc1
InChIKey: XCAAVVDPAFEZJK-XNTDXEJSSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.48, ALogP 2.61, HBA 7, HBD 0, PSA 60.66, QED 0.62
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: OQNPAZRZCXFOBC-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.42, ALogP 4.97, HBA 4, HBD 3, PSA 92.93, QED 0.43
Compound (SMILES): COC(/C(=N/O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: GWIGKMUIRGDAEF-SAPNQHFASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.74, ALogP 3.91, HBA 3, HBD 1, PSA 41.82, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: ZWCPEGBZUBYLFZ-HYARGMPZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 4.26, HBA 4, HBD 1, PSA 67.49, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2c[nH]c3ccccc23)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: XUKNYRZCLXJLPS-ZMOGYAJESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.91, ALogP 4.98, HBA 6, HBD 3, PSA 129.49, QED 0.2
Compound (SMILES): O=C(O)c1cnc2sccn2c1=O
InChIKey: FDGPDTWORUVKQX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 196.19, ALogP 0.45, HBA 5, HBD 1, PSA 71.67, QED 0.72
Compound (SMILES): CCCCNc1n[s+]([O-])nc1Nc1ccc(F)cc1
InChIKey: ZDXCUVXIHVTLEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 282.34, ALogP 3.3, HBA 5, HBD 2, PSA 72.9, QED 0.63
Compound (SMILES): C=CCn1c(=O)[nH]c2nc3cc(/N=C/N(C)C)c(C)cc3nc2c1=O
InChIKey: XTHWNIFJCLSQMT-GIJQJNRQSA-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 338.37, ALogP 1.35, HBA 6, HBD 1, PSA 96.24, QED 0.34