lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCOCC2)c1
InChIKey: JUEDMNLRLFUTRL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.47, ALogP 1.02, HBA 5, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): CCOc1cc(NC(=O)C2CCCCC2)c(OCC)cc1N=C(S)NCCCN1CCOCC1
InChIKey: QTBHHOQGIMDREM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.69, ALogP 4.23, HBA 6, HBD 3, PSA 84.42, QED 0.19
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: KKSTZEAFTIAQIT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 417.49, ALogP 3.01, HBA 6, HBD 1, PSA 105.65, QED 0.63
Compound (SMILES): CC1(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC(C)(C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: CRJJBNGHCQVOFP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.48, ALogP 5.64, HBA 5, HBD 0, PSA 106.59, QED 0.38
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(C)=O)CC2)cc1
InChIKey: OFPUOPXQUYILRG-QHCPKHFHSA-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 420.51, ALogP 2.57, HBA 4, HBD 2, PSA 77.67, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1
InChIKey: QOWGMCXQCWRTDH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.5, ALogP 3.41, HBA 7, HBD 1, PSA 126.93, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)Cn1cncc1-c1ccc([N+](=O)[O-])cc1
InChIKey: HQPREYZRDUOZHK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.35, ALogP 3.11, HBA 6, HBD 1, PSA 99.29, QED 0.54
Compound (SMILES): C#CC[N+]1(CC#Cc2ccccc2)CCCCC1.[I-]
InChIKey: GVSXQADDBQSFJL-UHFFFAOYSA-M
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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 238.35, ALogP 2.67, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): CN1CCN(CCCCOc2ccc(F)cc2)CC1
InChIKey: GAMZGDVOUNKUKX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.36, ALogP 2.23, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): Cc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1c(-c2ccccc2Cl)noc1C
InChIKey: HMDFUTVZBMXLPV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.89, ALogP 5.57, HBA 6, HBD 1, PSA 85.32, QED 0.39
Compound (SMILES): CN(C)c1ccc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2c1
InChIKey: POFQIYPMXBAUKU-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 391.38, ALogP -2.27, HBA 10, HBD 5, PSA 164.8, QED 0.29
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NC1CCCc2ccccc21
InChIKey: ALESENVVXYBFSK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.92, ALogP 5.01, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): Cn1c(N)c(C(=O)Nc2c(Cl)cccc2Cl)sc1=S
InChIKey: BRIUXVXTJDAITI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.25, ALogP 3.96, HBA 5, HBD 2, PSA 60.05, QED 0.82
Compound (SMILES): COC(=O)CCC(NC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C)C(=O)OC
InChIKey: XSKYFPLGUZZMGD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.41, ALogP 2.25, HBA 8, HBD 1, PSA 113.3, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccccc1Cl
InChIKey: GGTATBDKJAEPPE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.73, ALogP 3.11, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): O=C(NCCc1cn2ccsc2n1)C1CCCCC1
InChIKey: VGIPOSMWXULCAJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.39, ALogP 2.63, HBA 4, HBD 1, PSA 46.4, QED 0.93
Compound (SMILES): O=C(O)C1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: URTPNQRAHXRPMP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 263.29, ALogP 2.12, HBA 3, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): CCc1ccc(NC(S)=Nc2cc(OC)c(NC(=O)C(C)C)cc2OC)cc1
InChIKey: QZSFBZAWKJGUCG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.53, ALogP 4.89, HBA 4, HBD 3, PSA 71.95, QED 0.35
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: YCKZTCMZVWDRIT-CCEZHUSRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.54, ALogP 4.15, HBA 5, HBD 2, PSA 107.08, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccco3)C(=N)N12
InChIKey: BLSTVPWBRJQJEO-GNPCJPGPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 373.42, ALogP 2.55, HBA 6, HBD 1, PSA 103.8, QED 0.81
Compound (SMILES): N#Cc1c(SCc2ccccc2)sc(C(=O)c2ccccc2)c1N
InChIKey: YWSVGEAQMMJGCH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 350.47, ALogP 4.73, HBA 5, HBD 1, PSA 66.88, QED 0.53
Compound (SMILES): Cc1cc(C)c(O)c(-c2[nH]nc3c2C(c2cccc(O)c2)N(Cc2ccco2)C3=O)c1
InChIKey: JVHUOUBLPPAFBX-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 415.45, ALogP 4.44, HBA 5, HBD 3, PSA 102.59, QED 0.46
Compound (SMILES): Oc1ccccc1CNc1ccc(Br)cn1
InChIKey: NXDBWODEYYDQSG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 279.14, ALogP 3.16, HBA 3, HBD 2, PSA 45.15, QED 0.91
Compound (SMILES): CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccccc1
InChIKey: KSNLKMALODNDCO-GZTJUZNOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 337.38, ALogP 3.98, HBA 5, HBD 0, PSA 57.12, QED 0.59
Compound (SMILES): COc1ccc(Cc2nnc(NS(=O)(=O)c3ccc(Cl)cc3)s2)cc1OC
InChIKey: KTQMBSYAWKRIMA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.92, ALogP 3.6, HBA 7, HBD 1, PSA 90.41, QED 0.62
Compound (SMILES): CC(NC(=O)C(=O)NN=C1CCCC1)c1ccccc1
InChIKey: OCCZUOUPGYZZST-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 273.34, ALogP 1.91, HBA 3, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): O=C(O)c1cccc(OCc2ccccc2Cl)c1
InChIKey: AEESYVOFBRNYNF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C1CSC2=NCN(c3ccc4c(c3)OCO4)CN12
InChIKey: WSJOSFFMNCXECR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.31, ALogP 1.08, HBA 6, HBD 0, PSA 54.37, QED 0.77
Compound (SMILES): Cc1ccc(Cn2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)cc1
InChIKey: YAXIGPFJBKKWHR-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 414.47, ALogP 2.32, HBA 7, HBD 0, PSA 85.91, QED 0.51
Compound (SMILES): c1ccc(CN2CN=C(Nc3nc4ccccc4s3)NC2)cc1
InChIKey: KCXUCCDSPWSBOC-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.43, ALogP 3.08, HBA 6, HBD 2, PSA 52.55, QED 0.78
Compound (SMILES): O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1ccccc1
InChIKey: NIYIRZIBOQQXDT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64568 nM (pChEMBL 4.190000057220459)
Descriptors: MW 411.37, ALogP 1.44, HBA 7, HBD 1, PSA 135.92, QED 0.3
Compound (SMILES): Cc1ccc(C)c(N(Cc2cc3ccc(C)cc3nc2O)C(=O)c2ccco2)c1
InChIKey: KHSFYJZNIGIKLN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.45, ALogP 5.31, HBA 4, HBD 1, PSA 66.57, QED 0.52
Compound (SMILES): O=C(CCc1nnc(CCC2CCCCC2)o1)N1CCCC(CN2CCCC2)C1
InChIKey: VKBZKJXBPAGBQL-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 402.58, ALogP 3.85, HBA 5, HBD 0, PSA 62.47, QED 0.66
Compound (SMILES): O=C1NC[C@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C1=O
InChIKey: CRTJINYDCQMFJN-HNNXBMFYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 316.4, ALogP 1.84, HBA 3, HBD 2, PSA 69.64, QED 0.83
Compound (SMILES): O=C(CSC1=NCCS1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: HUQICFFPOZJAEC-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 413.59, ALogP 3.07, HBA 6, HBD 2, PSA 87.63, QED 0.75
Compound (SMILES): CN(C)c1ccc(CC(=O)c2nc3ccccc3s2)cc1
InChIKey: KNYPOYUCNMSPSA-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 296.4, ALogP 3.79, HBA 4, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): O=C(/C=C/c1nc2ccccc2s1)N1CCCCCC1
InChIKey: PCQHZNNHFKREMQ-MDZDMXLPSA-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 286.4, ALogP 3.71, HBA 3, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccccc1Oc1ccc(Cl)c2cccnc12
InChIKey: NSBODPGTENPZQR-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.7, ALogP 4.59, HBA 4, HBD 0, PSA 65.26, QED 0.52
Compound (SMILES): COC(=O)c1c(C)cc(OC(C)=O)c(C)c1OC(C)=O
InChIKey: RGYSKVJOBMTXIW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 280.28, ALogP 1.94, HBA 6, HBD 0, PSA 78.9, QED 0.62
Compound (SMILES): NC(=O)CN(c1ccccc1)C1SC(=O)N(Cc2ccccc2)C1=O
InChIKey: WWMJBWYJNHKKKG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.42, ALogP 2.2, HBA 5, HBD 1, PSA 83.71, QED 0.86
Compound (SMILES): Nc1ccc(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1
InChIKey: ATSXLKSULBDODD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 452.47, ALogP 3.4, HBA 8, HBD 3, PSA 130.31, QED 0.36
Compound (SMILES): COc1ccc(OC)c(C2=NOC(C(=O)N3CCN(c4ccccc4)CC3)C2)c1
InChIKey: GLPQVDFPYBWRMB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.46, ALogP 2.55, HBA 6, HBD 0, PSA 63.6, QED 0.78
Compound (SMILES): CC(NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccccc1
InChIKey: XSOKSTPLSIIAJS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 429.5, ALogP 2.26, HBA 6, HBD 1, PSA 101.62, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1[nH]nc(OC)c1[N+](=O)[O-]
InChIKey: IZVIVZZJEVCUCV-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 326.7, ALogP 2.24, HBA 6, HBD 2, PSA 119.38, QED 0.64
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)c1nc2ccccc2o1
InChIKey: CFDDPWMQEGRXQB-FMIVXFBMSA-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 262.27, ALogP 3.6, HBA 4, HBD 1, PSA 70.05, QED 0.72
Compound (SMILES): Cc1cc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)n2ncnc2n1
InChIKey: CNOBNTOWMSFQJE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.93, ALogP 4, HBA 6, HBD 0, PSA 49.56, QED 0.5
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2cc(OCCN(CC)CC)ccc12
InChIKey: XBYOLOQRZCKNAD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.44, ALogP 3.38, HBA 5, HBD 0, PSA 43.7, QED 0.7
Compound (SMILES): O=C(COc1ccc(Cl)cc1Br)Nc1ccncc1
InChIKey: MVUUPQNVAFKJMC-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 341.59, ALogP 3.52, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): Clc1ccc(NNc2ccnc3cc(Cl)ccc23)cc1
InChIKey: APYPUPVDWPBLFZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.18, ALogP 4.98, HBA 3, HBD 2, PSA 36.95, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)C2CC2)cc1COc1cccc(C)c1C
InChIKey: UVZFNHFQQFFSQV-YRNVUSSQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.43, ALogP 4.88, HBA 3, HBD 0, PSA 35.53, QED 0.68
Compound (SMILES): C=CCOc1c(Br)cc(/C=C2\SC(Nc3ccccc3)=NC2=O)cc1OC
InChIKey: WNGHDOWKPHPDES-ATVHPVEESA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 12020 nM (pChEMBL 4.920000076293945)
Descriptors: MW 445.34, ALogP 5.1, HBA 5, HBD 1, PSA 59.92, QED 0.5
Compound (SMILES): CCCCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccccc1
InChIKey: WDPCUABBFTUIEB-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 422.51, ALogP 6.28, HBA 4, HBD 1, PSA 41.57, QED 0.31
Compound (SMILES): Cc1ccc(SCc2n[nH]c3c2C(c2cccnc2)C(C#N)=C(N)O3)cc1
InChIKey: QFKXRUCPIJZQKT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.46, ALogP 3.62, HBA 6, HBD 2, PSA 100.61, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIKey: CBOQERIHQXTZHA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 > 29913 nM (pChEMBL 4.52400016784668)
Descriptors: MW 564.55, ALogP 2.6, HBA 6, HBD 3, PSA 135.43, QED 0.43
Compound (SMILES): c1coc(C2Nc3ccccc3C3OCCC23)c1
InChIKey: ZQRYWYRQXPVNFH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.29, ALogP 3.52, HBA 3, HBD 1, PSA 34.4, QED 0.83
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(C)c(Br)c1
InChIKey: KPCFIFMDHBMEAA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.23, ALogP 2.67, HBA 5, HBD 1, PSA 83.41, QED 0.65
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2ccc(-c3cccnc3)nn2)c(C)c1
InChIKey: AIKDUJXWQVTRNU-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 364.47, ALogP 4.19, HBA 5, HBD 1, PSA 67.77, QED 0.69
Compound (SMILES): CCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OCC(C)(C)CO2)cc1
InChIKey: FFXJVVXIEQNIFP-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.43, ALogP 5.77, HBA 5, HBD 1, PSA 56.79, QED 0.64
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: DZBVIUGQJDFAKN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.53, ALogP 3.09, HBA 6, HBD 2, PSA 102.96, QED 0.68
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)Nc1nnc(C(F)(F)F)s1
InChIKey: MFNXVDNUPCMZCQ-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.42, ALogP 2.31, HBA 6, HBD 1, PSA 61.36, QED 0.86
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C(=O)c4snnc4C)C3)ccc2c1
InChIKey: UGDJKDBEGXTLQU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.48, ALogP 3.74, HBA 6, HBD 0, PSA 72.39, QED 0.63
Compound (SMILES): NC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)sc2c1CCC2
InChIKey: JMCFWAQEGQCCDI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.56, ALogP 3.91, HBA 8, HBD 2, PSA 116.04, QED 0.4
Compound (SMILES): O=C1CC(c2cccs2)Sc2nc3ccccc3n21
InChIKey: YPNVMTXOCFYHSH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.38, ALogP 3.98, HBA 5, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CSc1nc(N)nc(-c2cccs2)c1C#N
InChIKey: ZOPLPOZQZUWQFF-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 248.34, ALogP 2.38, HBA 6, HBD 1, PSA 75.59, QED 0.65
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)COc2ccc(Cl)c(C)c2)c1
InChIKey: JBRVPLLJBKXSNN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 332.79, ALogP 3.41, HBA 4, HBD 2, PSA 71.41, QED 0.51
Compound (SMILES): Nc1ccc2nc3c(O)nc(S)nc3nc2c1
InChIKey: KHHHKNMMGYDLJU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 245.27, ALogP 1.15, HBA 7, HBD 3, PSA 97.81, QED 0.24
Compound (SMILES): O=C(NCc1ccco1)[C@@H]1CCCN1C(=O)c1cccs1
InChIKey: AWZFRMWEHHSWAL-LBPRGKRZSA-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 304.37, ALogP 2.26, HBA 4, HBD 1, PSA 62.55, QED 0.94
Compound (SMILES): C=CCn1c(Cc2ccc(OC(C)C)c(Cl)c2)nnc1SCC(N)=O
InChIKey: HCPBJQANNGYSCC-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.9, ALogP 3.07, HBA 6, HBD 1, PSA 83.03, QED 0.53
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)OCc2csc(-c3ccccc3)n2)c1
InChIKey: JRDSJSSLRHXNRF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 412.47, ALogP 3.3, HBA 7, HBD 1, PSA 86.75, QED 0.57
Compound (SMILES): O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c21
InChIKey: MHNFSROSKWLWGW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 491.41, ALogP 2.65, HBA 5, HBD 0, PSA 73.82, QED 0.66
Compound (SMILES): O=C(NNC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccccc1O
InChIKey: JEZDCPHWGIMNMF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.31, ALogP 0.68, HBA 4, HBD 4, PSA 115.73, QED 0.48
Compound (SMILES): N#C/C(=C\c1c[nH]nc1-c1ccccc1)C(=O)NC1CCCCCC1
InChIKey: YGPVBGBYYMWESK-FOWTUZBSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.42, ALogP 3.82, HBA 3, HBD 2, PSA 81.57, QED 0.51
Compound (SMILES): Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cn(C)c3ccccc3c2=O)n1
InChIKey: MVPYGMRHWXGXPU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.53, ALogP 4.51, HBA 4, HBD 1, PSA 70.99, QED 0.43
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)NC2CCCCC2)n1-c1ccc(F)cc1
InChIKey: JPXFUCOGOQDMHP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.55, ALogP 3.88, HBA 6, HBD 1, PSA 64.74, QED 0.58
Compound (SMILES): COc1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)c1
InChIKey: DBCSSJJLBGQSQZ-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 419.48, ALogP 4.13, HBA 5, HBD 1, PSA 84.67, QED 0.62
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1nc2c(s1)CCCC2
InChIKey: SQXCSUNVCKHKFL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.36, ALogP 3.18, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1
InChIKey: HAPYROIOHCIAAV-UNOMPAQXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.41, ALogP 3.35, HBA 5, HBD 1, PSA 84.55, QED 0.55
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2C)SC1=S
InChIKey: XJCMZVCKWGGFDQ-VBKFSLOCSA-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 362.52, ALogP 3.44, HBA 5, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCCN(c2nc3ccsc3c(=O)s2)C1
InChIKey: PGNGEJNJZPRXOZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.5, ALogP 3.39, HBA 6, HBD 1, PSA 62.3, QED 0.73
Compound (SMILES): O=C(Cn1nnc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIKey: AXIWHINCFFOMFK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 282.26, ALogP 2.22, HBA 6, HBD 0, PSA 90.92, QED 0.42
Compound (SMILES): CC(C)NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: FAGKGADTCAGQEJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.39, ALogP 2.42, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2ccc(OC)c(Cl)c2)c1
InChIKey: XHXLTMOXHZRJJT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.74, ALogP 3.39, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COc1ccc(CSc2nc(O)c3ccccc3n2)cc1F
InChIKey: QOHWEXSOIQNRLI-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.36, ALogP 3.78, HBA 5, HBD 1, PSA 55.24, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CN2CCC(NC(=O)c3ccccc3F)CC2)cc1C.Cl
InChIKey: RDDKQGARHDOKRF-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.47, ALogP 3.28, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1C
InChIKey: JLOJSXAPTCXIKQ-MOSHPQCFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.4, ALogP 3.99, HBA 4, HBD 0, PSA 50.49, QED 0.68
Compound (SMILES): Cc1ccc(NC2=Nc3ccccc3CS2)cc1
InChIKey: WAIDGCCWBIIWOI-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.36, ALogP 4.34, HBA 3, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): O=C(NOC(=O)c1ccccc1Cl)c1cccs1
InChIKey: QYTWRDALSSRJEQ-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 281.72, ALogP 2.9, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(Cl)nc2)ccc1Cl
InChIKey: OWGJZDPJTNDBJE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.32, ALogP 4.45, HBA 5, HBD 2, PSA 97.39, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)cc1
InChIKey: RSZRVDTUKFTTCM-XMHGGMMESA-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 476.55, ALogP 3.15, HBA 6, HBD 1, PSA 100.62, QED 0.59