lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCC1OC(n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)C(O)C1F)c1ccccc1
InChIKey: ACYQQEYVOTUDSR-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 581.56, ALogP 3.77, HBA 10, HBD 1, PSA 136.74, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)/C=C\C(=O)NCC(=O)O)cc1C
InChIKey: VNCUFMOZLWWFNH-WAYWQWQTSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 276.29, ALogP 1, HBA 3, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): COc1ccc(CCN2CC(C#N)=C3c4cc(OC)c(OC)cc4CCN3C2)cc1OC
InChIKey: LRTFSDHNKIQGKS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.52, ALogP 3.33, HBA 7, HBD 0, PSA 67.19, QED 0.66
Compound (SMILES): Cc1cc(C)n2nc(SCc3ncc(-c4ccccc4)o3)nc2n1
InChIKey: XCIYLMKSXQPCOL-UHFFFAOYSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 337.41, ALogP 3.69, HBA 7, HBD 0, PSA 69.11, QED 0.53
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1cccc(Cl)c1
InChIKey: BRBKQJZZLVNXPP-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.97, ALogP 4.96, HBA 7, HBD 1, PSA 72.95, QED 0.39
Compound (SMILES): Cc1cc(Nc2cc(C)on2)n2ncnc2n1
InChIKey: CMUCKTSQHWAJOR-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.23, ALogP 1.47, HBA 7, HBD 1, PSA 81.14, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(C2=Nc3cc(Cl)ccc3OC2)cc1
InChIKey: AAIYJZKKBMDVSP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 288.69, ALogP 3.76, HBA 4, HBD 0, PSA 64.73, QED 0.62
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCOCC1
InChIKey: JGEQBBQMFIMTQM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.46, ALogP 2.58, HBA 6, HBD 1, PSA 84.42, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnnn4-c4ccccc4)cc3s2)c1C
InChIKey: XLROSYHWUTYUBN-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 561.72, ALogP 5.35, HBA 10, HBD 2, PSA 114.69, QED 0.23
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: ZBCURHVQZNBZKK-UHFFFAOYSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 409.44, ALogP 2.87, HBA 6, HBD 1, PSA 89.87, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3[nH]cnc3c2)CC1
InChIKey: XKGWRPLBYMWXIC-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.39, ALogP 2.53, HBA 4, HBD 1, PSA 61.46, QED 0.8
Compound (SMILES): COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: ZECYQUDVMGWXCH-VCHYOVAHSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 464.41, ALogP 4.02, HBA 7, HBD 1, PSA 123.9, QED 0.24
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccco1
InChIKey: PPGODFBSZQYZCY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.4, ALogP 2.24, HBA 5, HBD 2, PSA 66.74, QED 0.84
Compound (SMILES): CCCCc1ccc(-c2nc(NC(=O)C3C4CCC(O4)C3C(=O)O)sc2C)cc1
InChIKey: UQAZYJMSFKAQAG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.53, ALogP 4.28, HBA 5, HBD 2, PSA 88.52, QED 0.71
Compound (SMILES): COc1ccc(-c2nc(-c3cccc(C)c3)nc(N3CCN(C)CC3)c2C#N)cc1
InChIKey: HITBEPQTWWGIFI-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.5, ALogP 3.75, HBA 6, HBD 0, PSA 65.28, QED 0.67
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cc2oc3ccccc3c2n1C
InChIKey: VJLRLPUZYDVCND-UHFFFAOYSA-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 348.4, ALogP 4.25, HBA 4, HBD 1, PSA 56.4, QED 0.59
Compound (SMILES): Cn1c(C(=O)N2CCc3ccccc3C2)cc2c(=O)n3ccccc3nc21
InChIKey: MXEYKZCVFLSIEZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.4, ALogP 2.38, HBA 5, HBD 0, PSA 59.61, QED 0.52
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1
InChIKey: BWSDYKXKOONUOR-UHFFFAOYSA-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 = 12695 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.42, ALogP 3.61, HBA 4, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): Cc1cc(C)n(Cc2ccc(NC(=O)c3ccc(COc4ccccc4Br)cc3)cc2)n1
InChIKey: LSIJVGVQXDFLSS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 490.4, ALogP 6.14, HBA 4, HBD 1, PSA 56.15, QED 0.34
Compound (SMILES): O=c1cc(CN2CCN(c3ccc(O)cc3)CC2)nc2scc(-c3ccccc3)n12
InChIKey: GRHHVJNBLUNOKZ-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.52, ALogP 3.45, HBA 7, HBD 1, PSA 61.08, QED 0.55
Compound (SMILES): CCN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O
InChIKey: JMAPLYWTURMZDC-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.38, ALogP 2.82, HBA 4, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): Cc1ccccc1OCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: NCTQOMCGXYLRMS-DHZHZOJOSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.35, ALogP 3.11, HBA 4, HBD 1, PSA 81.47, QED 0.37
Compound (SMILES): O=C(CNC(=S)NC(=O)c1ccco1)c1ccccc1
InChIKey: RTHUAJRQVCXFAY-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.33, ALogP 1.77, HBA 4, HBD 2, PSA 71.34, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1)C1CCCCC1
InChIKey: SYOVHAWDOLJOAN-UHFFFAOYSA-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 381.5, ALogP 4.67, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cn2)cc1OC
InChIKey: KGYVWHNYODNIIM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.27, ALogP 2.26, HBA 6, HBD 1, PSA 103.59, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2cc[nH]n2)s1
InChIKey: LADJOTIRVFRCJJ-UHFFFAOYSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 240.2, ALogP 1.95, HBA 6, HBD 1, PSA 114.96, QED 0.65
Compound (SMILES): CC(=O)NC(c1ccc(C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: VNUHGJFWJAIONI-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 40328 nM (pChEMBL 4.389999866485596)
Descriptors: MW 351.36, ALogP 3.38, HBA 5, HBD 2, PSA 105.36, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: KXEFCMFPOYOYRY-UHFFFAOYSA-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 346.46, ALogP 3.07, HBA 6, HBD 2, PSA 78.35, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: JENMTPUZLVWREN-VMPITWQZSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 326.74, ALogP 2.88, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): Cc1cc(Cl)ccc1OCc1cn2cccnc2n1
InChIKey: VIEYBSQJYOJUSR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.72, ALogP 3.27, HBA 4, HBD 0, PSA 39.42, QED 0.74
Compound (SMILES): CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N12
InChIKey: KTTDSJVWEUPSFS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.59, ALogP 3, HBA 6, HBD 2, PSA 103.23, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)C2Oc3ccccc3C3CC(c4ccc(C)cc4)=NN23)cc1
InChIKey: POAOKVLBUMZPNR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.46, ALogP 5.06, HBA 4, HBD 0, PSA 41.9, QED 0.6
Compound (SMILES): Nc1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1
InChIKey: FRRXTDGETSNRAZ-UHFFFAOYSA-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 283.76, ALogP 3.83, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): O=C(NCCn1ccc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: QMGDYINHVGUQDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.53, ALogP 3.25, HBA 4, HBD 1, PSA 71.41, QED 0.68
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)s1)Nc1ccc(C(=O)O)cc1
InChIKey: GUYCPRZZAYZCOF-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.43, ALogP 3.03, HBA 7, HBD 2, PSA 105.07, QED 0.64
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21
InChIKey: CILQBPPLINUZPV-VAWYXSNFSA-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 261.32, ALogP 4.07, HBA 2, HBD 0, PSA 22, QED 0.51
Compound (SMILES): Cc1ccc(C)c(N2C(=N)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)c1
InChIKey: UNELMGUYQOCWST-HTHTTXKWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.47, ALogP 5.32, HBA 5, HBD 2, PSA 94.6, QED 0.56
Compound (SMILES): c1ccc2sc(NCC3CCCO3)nc2c1
InChIKey: ZBYZZQOXZMQOCI-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 234.32, ALogP 2.89, HBA 4, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(\Nc1ccc(F)cc1)n1cncn1
InChIKey: CWNFJWOWSFHTRP-ZRDIBKRKSA-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 378.58, ALogP 3.82, HBA 6, HBD 1, PSA 85.88, QED 0.49
Compound (SMILES): CCn1c(NC(=O)c2ccccc2)nc2ccccc21
InChIKey: FIPQMNCEYYBWTC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.32, ALogP 3.31, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C(NC(c1cccnc1)C(F)(F)F)c1cc(COc2ccc3c(c2)CCCC3)on1
InChIKey: COQSUFWQMCGSLD-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 431.41, ALogP 4.56, HBA 5, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)cc1
InChIKey: ZRAWNCUPBJISSB-UHFFFAOYSA-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 485.62, ALogP 3.3, HBA 8, HBD 2, PSA 119.97, QED 0.37
Compound (SMILES): O=C(CCOc1ccccc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: OVRLSAUXCAQZRL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.4, ALogP 2.51, HBA 4, HBD 1, PSA 53.01, QED 0.92
Compound (SMILES): CCc1n(CC(O)COCC2CC=CCC2)c2ccccc2[n+]1C.[I-]
InChIKey: UBJWVWWATXQNIL-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 329.46, ALogP 2.76, HBA 3, HBD 1, PSA 38.27, QED 0.63
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccccc3)s2)c1
InChIKey: PLDQCIJKXJSEEI-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 418.5, ALogP 2.62, HBA 7, HBD 1, PSA 101.49, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=S)NC(=O)c2ccnn2C)CC1
InChIKey: XAFAESXGLUSGGI-UHFFFAOYSA-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.39, ALogP 0.21, HBA 6, HBD 1, PSA 79.7, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1
InChIKey: FPYGXZAEQAOPCV-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.44, ALogP 2.88, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2c(F)cccc2F)c(=O)n(C)c1=O
InChIKey: WCIIXENWHUCIPH-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.36, ALogP 1.1, HBA 8, HBD 1, PSA 113.39, QED 0.58
Compound (SMILES): CCCc1c(C(=O)Nc2ccc(F)cc2F)cnn1-c1ccccc1
InChIKey: AIGXLSMVWMBCJA-UHFFFAOYSA-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 341.36, ALogP 4.36, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CC1=CC2=C(OC1N(C)C)c1cccc3cccc(c13)C2=O
InChIKey: IIJYHLHWHGZFRM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.35, ALogP 3.61, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCOc1ccc(C2NC(S)=NC(c3ccccc3)=C2C(=O)Nc2ccc(C)cc2)cc1OC
InChIKey: JFORIFKKTRKRMS-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 487.63, ALogP 5.77, HBA 5, HBD 3, PSA 71.95, QED 0.35
Compound (SMILES): CC(C)CC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: QOVZOJSJODMHSI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 295.34, ALogP 3.87, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CC1=NN(C(=O)COc2ccc(C)c(C)c2)C(O)(c2ccc(Cl)cc2)C1
InChIKey: ZPGYQDJMEHNYMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.85, ALogP 3.79, HBA 4, HBD 1, PSA 62.13, QED 0.89
Compound (SMILES): Cc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2oc3ccccc3c2n1
InChIKey: PBJSJIHPYMKYDU-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 418.52, ALogP 4.13, HBA 6, HBD 0, PSA 62.47, QED 0.37
Compound (SMILES): CCOc1cccc(C(=O)NC2=NCCS2)c1
InChIKey: WYJUCJCAPWVUGY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 250.32, ALogP 1.92, HBA 4, HBD 1, PSA 50.69, QED 0.89
Compound (SMILES): CCCn1nnc(NC(=O)COc2ccc(C3CCCCC3)cc2)n1
InChIKey: KSXMCLNVFPZRBK-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.43, ALogP 3.15, HBA 6, HBD 1, PSA 81.93, QED 0.83
Compound (SMILES): CC(C)Cn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N1CCOCC1
InChIKey: YDVSWBCUPFYYOK-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.94, ALogP 3.81, HBA 5, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)n2)cc1
InChIKey: HSCLJTVDUOOMTL-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.59, ALogP 3.01, HBA 7, HBD 1, PSA 91.84, QED 0.59
Compound (SMILES): CCN(CC)S(=O)(=O)N1CCC(C(=O)NC(C)CCc2ccccc2)CC1
InChIKey: VSWLWMVDNYHLAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.57, ALogP 2.42, HBA 3, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): CCOc1ccc(CNC(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)CC2)cc1
InChIKey: AFSNOQCVPDESOU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.63, ALogP 4.67, HBA 7, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): COc1cccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)c1
InChIKey: QGHJYGWAKYAHDK-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.41, ALogP 4.07, HBA 5, HBD 1, PSA 79.98, QED 0.64
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: VHGXCKSMHQNBME-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  4341 nM (pChEMBL 5.361999988555908)
Descriptors: MW 309.37, ALogP 3.67, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): O=C(NCCN1CCc2ccccc2C1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: NCSSTRALCUMWTF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.38, ALogP 2.77, HBA 4, HBD 2, PSA 87.51, QED 0.65
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)c1
InChIKey: NBFOIWUHSGFVNS-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.57, ALogP 2.51, HBA 5, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): CCC(=O)N(CC)C1=C(O)C(=O)c2ccccc2C1=O
InChIKey: XRYIHYRFQLWYSS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.29, ALogP 2.09, HBA 4, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): Oc1c2c(nc3cc(-c4ccccc4Cl)nn13)CCS2
InChIKey: FKJOTFPQZUSRBE-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.77, ALogP 3.4, HBA 5, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)/C=C/c1cccc(F)c1)C2=O
InChIKey: MVRDLZWEDOVUGH-BQYQJAHWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.28, ALogP 2.24, HBA 4, HBD 1, PSA 80.47, QED 0.52
Compound (SMILES): CC(=O)OCC1(C)CN(c2ccccc2)N(C(C)=O)C1=O
InChIKey: XBIKPYJXJHDWIE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.32, ALogP 1.37, HBA 5, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): Cc1cccn2cc(-c3ccccc3)nc12
InChIKey: CZYPXIUACURBEQ-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 208.26, ALogP 3.31, HBA 2, HBD 0, PSA 17.3, QED 0.6
Compound (SMILES): CCc1cc([N+](=O)[O-])cc(CC)c1N
InChIKey: HTGVSRAUFWFPJI-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 194.23, ALogP 2.3, HBA 3, HBD 1, PSA 69.16, QED 0.46
Compound (SMILES): CCC(=O)N1CCN(c2ccccc2NC(=O)COc2ccccc2Cl)CC1
InChIKey: JDBXLIHDPSKHAL-UHFFFAOYSA-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 401.89, ALogP 3.42, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): NC(=O)/C(=C/c1ccco1)NC(=O)/C=C/c1ccccc1
InChIKey: LKUVJHVKZFLECK-LSHJULRISA-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 282.3, ALogP 1.94, HBA 3, HBD 2, PSA 85.33, QED 0.82
Compound (SMILES): CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccn2)ccc1O
InChIKey: YLOCSAFUCGFNJU-UKTHLTGXSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.33, ALogP 2.73, HBA 5, HBD 2, PSA 95.24, QED 0.65
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N2c3ccccc3CC2C)c1C
InChIKey: HJSLVTHOEHZQLP-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.43, ALogP 2.94, HBA 5, HBD 1, PSA 88.7, QED 0.8
Compound (SMILES): COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3nc2O)C(=O)NC2CCCCC2)cc1
InChIKey: ZRRIGFFXDUJONE-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 479.58, ALogP 5.01, HBA 6, HBD 2, PSA 93.15, QED 0.47
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CCC4)nc2n1
InChIKey: NVAZKDAOFALFAP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.38, ALogP 3.04, HBA 7, HBD 1, PSA 95.97, QED 0.76
Compound (SMILES): CCC(=O)N(Cc1cc(O)nc2ccccc12)c1cccc(C)c1
InChIKey: WBJWDBCIFVLEMW-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 4.19, HBA 3, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: LPHPUQCPHPMMBO-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.37, ALogP 2.79, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C
InChIKey: VJSQZSFNIPMTTB-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 1110 nM (pChEMBL 5.954999923706055)
Descriptors: MW 460.05, ALogP 4.59, HBA 1, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-]
InChIKey: FVKCKWDAELEESZ-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 450.9, ALogP 3.22, HBA 7, HBD 2, PSA 105.97, QED 0.41
Compound (SMILES): COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc(OC)c1OC
InChIKey: IOAMWYUJBCWENI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.4, ALogP 3.45, HBA 6, HBD 1, PSA 74.61, QED 0.79
Compound (SMILES): CC(NCc1nc2ccccc2n1C)C12CC3CC(CC(C3)C1)C2
InChIKey: NBYVHZCBQXBVFZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.48, ALogP 4.27, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): Cc1cc(C(=O)C(=O)O)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIKey: VFSUSQCHONHNDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.15, ALogP 3.67, HBA 3, HBD 1, PSA 59.3, QED 0.69
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccncc3)SC2)cc1
InChIKey: SHTMRTXKDHPRFU-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  40800 nM (pChEMBL 4.388999938964844)
Descriptors: MW 323.38, ALogP 2.71, HBA 7, HBD 0, PSA 65.19, QED 0.74
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1C1CC1
InChIKey: KCZOCVAFTFSFLN-UHFFFAOYSA-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 = 1255.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 487.55, ALogP 5.25, HBA 7, HBD 0, PSA 86.05, QED 0.37
Compound (SMILES): CCOc1ccc(/C=C2/Sc3ccc(C(=O)N4CCN(C(=O)c5ccco5)CC4)cc3N(C)C2=O)cc1OC
InChIKey: KPDAMUAZEMKNKF-YZSQISJMSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 547.63, ALogP 4.39, HBA 7, HBD 0, PSA 92.53, QED 0.42
Compound (SMILES): CCNc1nc(N)nc(Oc2ccc(C(=O)OC)cc2)n1
InChIKey: FOJOZPFVJOWUSR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.3, ALogP 1.46, HBA 8, HBD 2, PSA 112.25, QED 0.8
Compound (SMILES): Sc1nnc(Cc2ccc(Cl)cc2)n1-c1ccc2c(c1)OCCO2
InChIKey: TWAWZXAFRHLNDM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 359.84, ALogP 3.57, HBA 6, HBD 1, PSA 49.17, QED 0.73
Compound (SMILES): O=C(C1=NN(c2ccccc2)C2C(=O)N(c3cccc(Cl)c3)C(=O)C12)c1ccccc1
InChIKey: POFLBRDUUZVHIQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 429.86, ALogP 3.96, HBA 5, HBD 0, PSA 70.05, QED 0.46
Compound (SMILES): O=C1CN(C(=S)NC(=O)c2ccc(-c3ccccc3)cc2)CCN1
InChIKey: UAIYHGNARPTUOW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.42, ALogP 1.8, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=C(O)c1cccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1
InChIKey: ABYZADUCSIWNSU-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 406.46, ALogP 4.09, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CCc3ccccn3)C=C2C1=O
InChIKey: WZURRFVQEXUPMJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1990.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 529.6, ALogP 4.75, HBA 7, HBD 0, PSA 100.36, QED 0.31
Compound (SMILES): N#CC1(C#N)CC(C=O)=C(N)C1(C#N)CC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: UREBJGVXXWXYDI-UHFFFAOYSA-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 362.43, ALogP 2.52, HBA 6, HBD 1, PSA 131.53, QED 0.76