lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1=C(Br)C(=O)c2nc(C)ccc2C1=O
InChIKey: XEGBXQGPUKNRNM-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 282.09, ALogP 2.02, HBA 4, HBD 0, PSA 56.26, QED 0.79
Compound (SMILES): CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: FEWXEWOYMXPDTN-UVTDQMKNSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.38, ALogP 2.36, HBA 7, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): OCc1ccccc1/N=c1\ssnc1Cl
InChIKey: CEBUEZODNIPSKX-LUAWRHEFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.75, ALogP 2.58, HBA 5, HBD 1, PSA 45.48, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)C=CS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ONVBDYWGWKUWMH-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 336.43, ALogP 3.02, HBA 4, HBD 0, PSA 68.28, QED 0.86
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: ZRYTVCOCYWEADB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 511.66, ALogP 5.36, HBA 3, HBD 3, PSA 62.39, QED 0.29
Compound (SMILES): Cc1ccc(-c2nnc(C)c3nn(-c4ccc(C)cc4)cc23)cc1
InChIKey: FTYRPHUIBDQVCC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 314.39, ALogP 4.41, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cc2c(s1)CCCC2
InChIKey: YSWPLEPAAGQXAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 440.97, ALogP 3.55, HBA 5, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1
InChIKey: WJZZDFIJBSDWAA-HTAXBBIHSA-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.44, ALogP 2.38, HBA 6, HBD 0, PSA 76, QED 0.51
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SCC(=O)OC)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIKey: SIJWVVRIHUBHTJ-FXBPSFAMSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.48, ALogP 3.48, HBA 9, HBD 1, PSA 118.21, QED 0.52
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)Sc1c2ssc1=O
InChIKey: HAODYRSOCXZKBJ-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8873 nM (pChEMBL 5.050000190734863)
Descriptors: MW 508.6, ALogP 2.07, HBA 14, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: NSCWBNLUISHXOT-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 410.9, ALogP 2.73, HBA 6, HBD 0, PSA 68.61, QED 0.67
Compound (SMILES): CCOc1ccc(-c2n[nH]c(C)c2-c2ccccc2)c(O)c1
InChIKey: ARZWFJWBGYWQHV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 294.35, ALogP 4.16, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): Clc1nss/c1=N\c1ccc(Br)cc1
InChIKey: LJAVWPXZZIDCAS-FLIBITNWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.63, ALogP 3.85, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: DJQGERRJKDXQOC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 378.46, ALogP 4.28, HBA 7, HBD 0, PSA 65.97, QED 0.45
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Cl
InChIKey: QDXGAJIGONMOCL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2359]
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.32, ALogP 5.58, HBA 6, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): O=C1c2cccc(NCCCNCCO)c2C(=O)c2cccc(NCCCNCCO)c21
InChIKey: ZDFMCUHFIYMYTO-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn6) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 = 9103 nM (pChEMBL 5.039999961853027)
Descriptors: MW 440.54, ALogP 1.23, HBA 8, HBD 6, PSA 122.72, QED 0.21
Compound (SMILES): COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)NC(C)(C)C
InChIKey: CYNLZIBKERMMOA-AWQFTUOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.44, ALogP 2.53, HBA 6, HBD 2, PSA 80.54, QED 0.36
Compound (SMILES): CSC(=Nc1ccccc1)N=C(SCc1ccccc1)N(C)C.I
InChIKey: GLYBAERSCQCHDX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92395 nM (pChEMBL 4.033999919891357)
Descriptors: MW 343.52, ALogP 4.89, HBA 3, HBD 0, PSA 27.96, QED 0.59
Compound (SMILES): Cc1cc(OCC(=O)O)ccc1[S+](C)[O-]
InChIKey: GFZRDXSZLLWNGS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.27, ALogP 1.2, HBA 3, HBD 1, PSA 69.59, QED 0.79
Compound (SMILES): Cc1ccc(/N=C/c2cccc(O)c2O)c(C)c1
InChIKey: REONECMWKZYBTN-CXUHLZMHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 2, PSA 52.82, QED 0.62
Compound (SMILES): COC1=C(Br)C(=O)c2nc(C)ccc2C1=O
InChIKey: XEGBXQGPUKNRNM-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  68050 nM (pChEMBL 4.166999816894531)
Descriptors: MW 282.09, ALogP 2.02, HBA 4, HBD 0, PSA 56.26, QED 0.79
Compound (SMILES): CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: FEWXEWOYMXPDTN-UVTDQMKNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.38, ALogP 2.36, HBA 7, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): OCc1ccccc1/N=c1\ssnc1Cl
InChIKey: CEBUEZODNIPSKX-LUAWRHEFSA-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 258.75, ALogP 2.58, HBA 5, HBD 1, PSA 45.48, QED 0.84
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1
InChIKey: WJZZDFIJBSDWAA-HTAXBBIHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.44, ALogP 2.38, HBA 6, HBD 0, PSA 76, QED 0.51
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SCC(=O)OC)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIKey: SIJWVVRIHUBHTJ-FXBPSFAMSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.48, ALogP 3.48, HBA 9, HBD 1, PSA 118.21, QED 0.52
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)Sc1c2ssc1=O
InChIKey: HAODYRSOCXZKBJ-UHFFFAOYSA-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 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 508.6, ALogP 2.07, HBA 14, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): Clc1nss/c1=N\c1ccc(Br)cc1
InChIKey: LJAVWPXZZIDCAS-FLIBITNWSA-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.63, ALogP 3.85, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Cl
InChIKey: QDXGAJIGONMOCL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in human U2OS cells co-transfected with EFC and beta-arrestin-2 assessed as increase in beta-arrestin-2 recruitment after 90 mins by luminescence assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 417.32, ALogP 5.58, HBA 6, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)NC(C)(C)C
InChIKey: CYNLZIBKERMMOA-AWQFTUOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.44, ALogP 2.53, HBA 6, HBD 2, PSA 80.54, QED 0.36
Compound (SMILES): CSC(=Nc1ccccc1)N=C(SCc1ccccc1)N(C)C.I
InChIKey: GLYBAERSCQCHDX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1370 nM (pChEMBL 5.86299991607666)
Descriptors: MW 343.52, ALogP 4.89, HBA 3, HBD 0, PSA 27.96, QED 0.59
Compound (SMILES): Cc1cc(OCC(=O)O)ccc1[S+](C)[O-]
InChIKey: GFZRDXSZLLWNGS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 228.27, ALogP 1.2, HBA 3, HBD 1, PSA 69.59, QED 0.79
Compound (SMILES): Cc1ccc(/N=C/c2cccc(O)c2O)c(C)c1
InChIKey: REONECMWKZYBTN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 2, PSA 52.82, QED 0.62
Compound (SMILES): CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: FEWXEWOYMXPDTN-UVTDQMKNSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.38, ALogP 2.36, HBA 7, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): OCc1ccccc1/N=c1\ssnc1Cl
InChIKey: CEBUEZODNIPSKX-LUAWRHEFSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 258.75, ALogP 2.58, HBA 5, HBD 1, PSA 45.48, QED 0.84
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1
InChIKey: WJZZDFIJBSDWAA-HTAXBBIHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.44, ALogP 2.38, HBA 6, HBD 0, PSA 76, QED 0.51
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SCC(=O)OC)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIKey: SIJWVVRIHUBHTJ-FXBPSFAMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.48, ALogP 3.48, HBA 9, HBD 1, PSA 118.21, QED 0.52
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)Sc1c2ssc1=O
InChIKey: HAODYRSOCXZKBJ-UHFFFAOYSA-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 = 4206 nM (pChEMBL 5.380000114440918)
Descriptors: MW 508.6, ALogP 2.07, HBA 14, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): Clc1nss/c1=N\c1ccc(Br)cc1
InChIKey: LJAVWPXZZIDCAS-FLIBITNWSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 307.63, ALogP 3.85, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Cl
InChIKey: QDXGAJIGONMOCL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as beta-arrestin2 recruitment by enzyme fragment complementation method
Measurement: EC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.32, ALogP 5.58, HBA 6, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)NC(C)(C)C
InChIKey: CYNLZIBKERMMOA-AWQFTUOYSA-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 395.44, ALogP 2.53, HBA 6, HBD 2, PSA 80.54, QED 0.36
Compound (SMILES): CSC(=Nc1ccccc1)N=C(SCc1ccccc1)N(C)C.I
InChIKey: GLYBAERSCQCHDX-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  1177 nM (pChEMBL 5.928999900817871)
Descriptors: MW 343.52, ALogP 4.89, HBA 3, HBD 0, PSA 27.96, QED 0.59
Compound (SMILES): Cc1ccc(/N=C/c2cccc(O)c2O)c(C)c1
InChIKey: REONECMWKZYBTN-CXUHLZMHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 2, PSA 52.82, QED 0.62
Compound (SMILES): CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: FEWXEWOYMXPDTN-UVTDQMKNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.38, ALogP 2.36, HBA 7, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): OCc1ccccc1/N=c1\ssnc1Cl
InChIKey: CEBUEZODNIPSKX-LUAWRHEFSA-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 258.75, ALogP 2.58, HBA 5, HBD 1, PSA 45.48, QED 0.84
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1
InChIKey: WJZZDFIJBSDWAA-HTAXBBIHSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.44, ALogP 2.38, HBA 6, HBD 0, PSA 76, QED 0.51
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SCC(=O)OC)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIKey: SIJWVVRIHUBHTJ-FXBPSFAMSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 430.48, ALogP 3.48, HBA 9, HBD 1, PSA 118.21, QED 0.52
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)Sc1c2ssc1=O
InChIKey: HAODYRSOCXZKBJ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 508.6, ALogP 2.07, HBA 14, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): Clc1nss/c1=N\c1ccc(Br)cc1
InChIKey: LJAVWPXZZIDCAS-FLIBITNWSA-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 307.63, ALogP 3.85, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Cl
InChIKey: QDXGAJIGONMOCL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 417.32, ALogP 5.58, HBA 6, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)NC(C)(C)C
InChIKey: CYNLZIBKERMMOA-AWQFTUOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 395.44, ALogP 2.53, HBA 6, HBD 2, PSA 80.54, QED 0.36
Compound (SMILES): CSC(=Nc1ccccc1)N=C(SCc1ccccc1)N(C)C.I
InChIKey: GLYBAERSCQCHDX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1040 nM (pChEMBL 5.982999801635742)
Descriptors: MW 343.52, ALogP 4.89, HBA 3, HBD 0, PSA 27.96, QED 0.59
Compound (SMILES): Cc1ccc(/N=C/c2cccc(O)c2O)c(C)c1
InChIKey: REONECMWKZYBTN-CXUHLZMHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 2, PSA 52.82, QED 0.62
Compound (SMILES): CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: FEWXEWOYMXPDTN-UVTDQMKNSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.38, ALogP 2.36, HBA 7, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): OCc1ccccc1/N=c1\ssnc1Cl
InChIKey: CEBUEZODNIPSKX-LUAWRHEFSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.75, ALogP 2.58, HBA 5, HBD 1, PSA 45.48, QED 0.84
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1
InChIKey: WJZZDFIJBSDWAA-HTAXBBIHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.44, ALogP 2.38, HBA 6, HBD 0, PSA 76, QED 0.51
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SCC(=O)OC)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIKey: SIJWVVRIHUBHTJ-FXBPSFAMSA-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 430.48, ALogP 3.48, HBA 9, HBD 1, PSA 118.21, QED 0.52
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)Sc1c2ssc1=O
InChIKey: HAODYRSOCXZKBJ-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  14114 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508.6, ALogP 2.07, HBA 14, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): Clc1nss/c1=N\c1ccc(Br)cc1
InChIKey: LJAVWPXZZIDCAS-FLIBITNWSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 307.63, ALogP 3.85, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)NC(C)(C)C
InChIKey: CYNLZIBKERMMOA-AWQFTUOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.44, ALogP 2.53, HBA 6, HBD 2, PSA 80.54, QED 0.36
Compound (SMILES): CSC(=Nc1ccccc1)N=C(SCc1ccccc1)N(C)C.I
InChIKey: GLYBAERSCQCHDX-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 343.52, ALogP 4.89, HBA 3, HBD 0, PSA 27.96, QED 0.59
Compound (SMILES): Cc1ccc(/N=C/c2cccc(O)c2O)c(C)c1
InChIKey: REONECMWKZYBTN-CXUHLZMHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 2, PSA 52.82, QED 0.62
Compound (SMILES): CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: FEWXEWOYMXPDTN-UVTDQMKNSA-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 339.38, ALogP 2.36, HBA 7, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1
InChIKey: WJZZDFIJBSDWAA-HTAXBBIHSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 30699 nM (pChEMBL 4.510000228881836)
Descriptors: MW 376.44, ALogP 2.38, HBA 6, HBD 0, PSA 76, QED 0.51
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SCC(=O)OC)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIKey: SIJWVVRIHUBHTJ-FXBPSFAMSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.48, ALogP 3.48, HBA 9, HBD 1, PSA 118.21, QED 0.52
Compound (SMILES): Clc1nss/c1=N\c1ccc(Br)cc1
InChIKey: LJAVWPXZZIDCAS-FLIBITNWSA-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 307.63, ALogP 3.85, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)NC(C)(C)C
InChIKey: CYNLZIBKERMMOA-AWQFTUOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists of ERK1/2 Activity in GPR35-Overexpressing U2OS Cells - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 395.44, ALogP 2.53, HBA 6, HBD 2, PSA 80.54, QED 0.36
Compound (SMILES): Cc1ccc(/N=C/c2cccc(O)c2O)c(C)c1
InChIKey: REONECMWKZYBTN-CXUHLZMHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 2, PSA 52.82, QED 0.62
Compound (SMILES): CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: FEWXEWOYMXPDTN-UVTDQMKNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.38, ALogP 2.36, HBA 7, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1
InChIKey: WJZZDFIJBSDWAA-HTAXBBIHSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.44, ALogP 2.38, HBA 6, HBD 0, PSA 76, QED 0.51
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SCC(=O)OC)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIKey: SIJWVVRIHUBHTJ-FXBPSFAMSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.48, ALogP 3.48, HBA 9, HBD 1, PSA 118.21, QED 0.52
Compound (SMILES): Clc1nss/c1=N\c1ccc(Br)cc1
InChIKey: LJAVWPXZZIDCAS-FLIBITNWSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.63, ALogP 3.85, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)NC(C)(C)C
InChIKey: CYNLZIBKERMMOA-AWQFTUOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 395.44, ALogP 2.53, HBA 6, HBD 2, PSA 80.54, QED 0.36
Compound (SMILES): Cc1ccc(/N=C/c2cccc(O)c2O)c(C)c1
InChIKey: REONECMWKZYBTN-CXUHLZMHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 2, PSA 52.82, QED 0.62
Compound (SMILES): CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: FEWXEWOYMXPDTN-UVTDQMKNSA-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 339.38, ALogP 2.36, HBA 7, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1
InChIKey: WJZZDFIJBSDWAA-HTAXBBIHSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 376.44, ALogP 2.38, HBA 6, HBD 0, PSA 76, QED 0.51
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SCC(=O)OC)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIKey: SIJWVVRIHUBHTJ-FXBPSFAMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 430.48, ALogP 3.48, HBA 9, HBD 1, PSA 118.21, QED 0.52
Compound (SMILES): Clc1nss/c1=N\c1ccc(Br)cc1
InChIKey: LJAVWPXZZIDCAS-FLIBITNWSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 307.63, ALogP 3.85, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): Cc1ccc(/N=C/c2cccc(O)c2O)c(C)c1
InChIKey: REONECMWKZYBTN-CXUHLZMHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 2, PSA 52.82, QED 0.62
Compound (SMILES): CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: FEWXEWOYMXPDTN-UVTDQMKNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.38, ALogP 2.36, HBA 7, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1
InChIKey: WJZZDFIJBSDWAA-HTAXBBIHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 2.38, HBA 6, HBD 0, PSA 76, QED 0.51
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SCC(=O)OC)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIKey: SIJWVVRIHUBHTJ-FXBPSFAMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.48, ALogP 3.48, HBA 9, HBD 1, PSA 118.21, QED 0.52
Compound (SMILES): Clc1nss/c1=N\c1ccc(Br)cc1
InChIKey: LJAVWPXZZIDCAS-FLIBITNWSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.63, ALogP 3.85, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): Cc1ccc(/N=C/c2cccc(O)c2O)c(C)c1
InChIKey: REONECMWKZYBTN-CXUHLZMHSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 = 23273 nM (pChEMBL 4.630000114440918)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 2, PSA 52.82, QED 0.62
Compound (SMILES): CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: FEWXEWOYMXPDTN-UVTDQMKNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.38, ALogP 2.36, HBA 7, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1
InChIKey: WJZZDFIJBSDWAA-HTAXBBIHSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.44, ALogP 2.38, HBA 6, HBD 0, PSA 76, QED 0.51
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SCC(=O)OC)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIKey: SIJWVVRIHUBHTJ-FXBPSFAMSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.48, ALogP 3.48, HBA 9, HBD 1, PSA 118.21, QED 0.52
Compound (SMILES): Clc1nss/c1=N\c1ccc(Br)cc1
InChIKey: LJAVWPXZZIDCAS-FLIBITNWSA-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 = 24377 nM (pChEMBL 4.610000133514404)
Descriptors: MW 307.63, ALogP 3.85, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): Cc1ccc(/N=C/c2cccc(O)c2O)c(C)c1
InChIKey: REONECMWKZYBTN-CXUHLZMHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 2, PSA 52.82, QED 0.62
Compound (SMILES): CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: FEWXEWOYMXPDTN-UVTDQMKNSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.38, ALogP 2.36, HBA 7, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): Clc1nss/c1=N\c1ccc(Br)cc1
InChIKey: LJAVWPXZZIDCAS-FLIBITNWSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3395 nM (pChEMBL 5.46999979019165)
Descriptors: MW 307.63, ALogP 3.85, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): Cc1ccc(/N=C/c2cccc(O)c2O)c(C)c1
InChIKey: REONECMWKZYBTN-CXUHLZMHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 2, PSA 52.82, QED 0.62
Compound (SMILES): CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: FEWXEWOYMXPDTN-UVTDQMKNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.38, ALogP 2.36, HBA 7, HBD 0, PSA 69.63, QED 0.57