lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1
InChIKey: OZJQHRRGJJVKET-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.48, ALogP 4.53, HBA 1, HBD 3, PSA 39.85, QED 0.62
Compound (SMILES): CC(C)OC(=O)NCCOC(=O)Nc1cccc(Cl)c1
InChIKey: FHLOMVFBBXBFMS-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.74, ALogP 3.02, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)no1
InChIKey: CVNILSGPAGCTHY-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 328.4, ALogP 2.86, HBA 6, HBD 1, PSA 91.81, QED 0.87
Compound (SMILES): COc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: NNGXWSJCTXANCH-DHZHZOJOSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.31, ALogP 3.62, HBA 5, HBD 1, PSA 68.38, QED 0.8
Compound (SMILES): Cn1cnnc1SCC(=O)c1cc2ccccc2oc1=O
InChIKey: FHCFHYZGMGFRJH-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 301.33, ALogP 1.9, HBA 7, HBD 0, PSA 77.99, QED 0.42
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1cccc(OC)c1
InChIKey: UTDXHEHIDDGBFV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.39, ALogP 3.23, HBA 6, HBD 2, PSA 98.88, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(CN2CCN(CCC#N)CC2)cc(C(C)(C)C)c1O
InChIKey: VZBFXCHCSOFTQH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357.54, ALogP 4.02, HBA 4, HBD 1, PSA 50.5, QED 0.88
Compound (SMILES): Oc1ccc(/C=C/c2ccnc3ccccc23)cc1
InChIKey: AMPIAJAEPGYBAA-VMPITWQZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 247.3, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.Cl
InChIKey: NSJPASQMJUSERP-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 499.61, ALogP 3.22, HBA 6, HBD 1, PSA 73.32, QED 0.34
Compound (SMILES): CCc1cc(=O)oc2cc(C)c(CN3CCCC(C)C3)c(O)c12
InChIKey: FOOAKAQZEAOZQZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.41, ALogP 3.6, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): Cn1c(=O)c2nc(N=NNc3ccccc3F)[nH]c2n(C)c1=O
InChIKey: CQVXYZKCWRVWRZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.28, ALogP 1.21, HBA 7, HBD 2, PSA 109.43, QED 0.56
Compound (SMILES): CCCn1nc2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc2c1OCC
InChIKey: KGVHEGWVNMILOY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.42, ALogP 4.67, HBA 5, HBD 1, PSA 65.38, QED 0.57
Compound (SMILES): Cc1csc(=N)n1-c1ccc(Cl)cc1
InChIKey: HOMJCFQTVDTGNT-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 224.72, ALogP 2.98, HBA 3, HBD 1, PSA 28.78, QED 0.77
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2nc3n(c(=O)c2c1)CCCC3
InChIKey: YPMWGVPLNHFHKO-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)
UniProt: A0R666
Assay: Inhibition at EthR in Mycobacterium smegmatis mc2 155 assessed as reactivation of beta-glucuronidase activity measured over 48 hrs by Spectrophotometry
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 418.28, ALogP 4.06, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): CC(C)c1ccc(NC(=O)c2csnn2)cc1
InChIKey: MWGIOCHDRCEZFP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.32, ALogP 2.91, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): COc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2Cc2ccccc2)cc1
InChIKey: TUDSBAJYYNBGPR-UHFFFAOYSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310]
Measurement: AC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 438.49, ALogP 3.66, HBA 6, HBD 1, PSA 81.91, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)c3ccc(O)cc3O)nc2c1
InChIKey: GOROKCHTQHLIIO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.37, ALogP 3.26, HBA 5, HBD 3, PSA 86.21, QED 0.51
Compound (SMILES): Cc1cccc(-n2cnc(C(=O)NN=C(S)Nc3ccccc3)c2)n1
InChIKey: HZIHMEUDXCSJHM-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 6959 nM (pChEMBL 5.159999847412109)
Descriptors: MW 352.42, ALogP 2.62, HBA 5, HBD 3, PSA 84.2, QED 0.29
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIKey: XZDCSBQBJZBHKX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.43, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.65
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnnn3C)cs2)cc1
InChIKey: HYBPMVMFJHCPNE-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 318.43, ALogP 3.01, HBA 8, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): Cc1nn(CCC#N)c2c1P(=S)(N1CCCC1)OC(c1ccc(F)cc1)=N2
InChIKey: WILYTSZUQRYOIG-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 403.42, ALogP 3.38, HBA 6, HBD 0, PSA 66.44, QED 0.73
Compound (SMILES): N#CC1=C2SCN(Cc3ccccc3)CN2C(=O)CC1c1ccccc1F
InChIKey: GFEKLBDHBMNXSW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.46, ALogP 4.04, HBA 4, HBD 0, PSA 47.34, QED 0.81
Compound (SMILES): CCN1C(=O)/C(=C2/SC(C)=C(C)N2CC)SC1=S
InChIKey: MVYAHKHKRGDCQD-LUAWRHEFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.47, ALogP 3.36, HBA 5, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N=C(S)NC2CCCCC2)cc1
InChIKey: ZXRDXVAFRQBJQE-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 312.46, ALogP 2.89, HBA 2, HBD 2, PSA 58.53, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: NMJGZBDETNIMOZ-ATVHPVEESA-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 367.41, ALogP 2.79, HBA 5, HBD 1, PSA 82.86, QED 0.63
Compound (SMILES): Cc1sc2nc(SCc3nc4ccccc4[nH]3)n(Cc3ccco3)c(=O)c2c1C
InChIKey: LBZBKSKOQQMJKF-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 422.54, ALogP 4.88, HBA 7, HBD 1, PSA 76.71, QED 0.32
Compound (SMILES): Oc1c(C(c2ccccn2)N2CCC(Cc3ccccc3)CC2)cc(Cl)c2cccnc12
InChIKey: OOEAPXRETVROJS-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 443.98, ALogP 6.03, HBA 4, HBD 1, PSA 49.25, QED 0.41
Compound (SMILES): CCCOC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12
InChIKey: IGODAMKJNDXLHY-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 366.45, ALogP 3.84, HBA 7, HBD 1, PSA 83.03, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(C)cc(C)cc4s3)cc2)CC1
InChIKey: IMLVCASAGOAUAF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 517.63, ALogP 3.13, HBA 8, HBD 2, PSA 120.94, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIKey: UGCMUKUXNTUIEQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.8, ALogP 3.68, HBA 5, HBD 2, PSA 116.92, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccco1
InChIKey: CTPZVSOXBBLRFZ-BQYQJAHWSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 75800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 214.22, ALogP 2.88, HBA 3, HBD 1, PSA 50.44, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1Cl
InChIKey: OSMRQQWFFUNYPB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 449.96, ALogP 2.81, HBA 5, HBD 2, PSA 93.73, QED 0.63
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCc1c[nH]nc1-3
InChIKey: BEDRASDCVGOBRO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.28, ALogP 2.97, HBA 1, HBD 2, PSA 44.47, QED 0.6
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cnc5cc(C(F)(F)F)ccc5c4O)c3)cc2C(F)(F)F)CC1
InChIKey: WYUZMROWCYDDMT-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 659.63, ALogP 6.93, HBA 6, HBD 3, PSA 97.8, QED 0.19
Compound (SMILES): CC(C)CN(C(=O)COC(=O)c1cc2c(s1)CCC2)C1CCS(=O)(=O)C1
InChIKey: RDUQAOLDJRZPCF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 1910.93 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.53, ALogP 2.07, HBA 6, HBD 0, PSA 80.75, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCCCC3)n2Cc2cccc3ccccc23)n(C)c1=O
InChIKey: OVYGUOGQNYMHFO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.51, ALogP 3.02, HBA 7, HBD 0, PSA 65.06, QED 0.51
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)c1
InChIKey: HUHZIRSZYVAGQV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 452.56, ALogP 5.59, HBA 8, HBD 2, PSA 85.37, QED 0.38
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(CSc4nc5cc[nH]cc-5n4)cc3)CC2)c1
InChIKey: BYZCCTRYGXVFHH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 457.6, ALogP 4.78, HBA 5, HBD 1, PSA 65.12, QED 0.44
Compound (SMILES): N#C/C(=C\c1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)N1CCOCC1
InChIKey: QAXYUSADKGYMNZ-CPNJWEJPSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.41, ALogP 2.73, HBA 5, HBD 1, PSA 99.86, QED 0.6
Compound (SMILES): c1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1
InChIKey: WDJCOQCXMCIUHQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.4, ALogP 3.21, HBA 7, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]n2)c1
InChIKey: DFINJOFCTCSTNQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 456.52, ALogP 2.67, HBA 6, HBD 3, PSA 124.62, QED 0.54
Compound (SMILES): CCc1cccc2c(C(=O)Cn3nnc(-c4ccc(OC)c(OC)c4)n3)c[nH]c12
InChIKey: WHHSQIIMIVBFJT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 10290.89 nM (pChEMBL 4.989999771118164)
Descriptors: MW 391.43, ALogP 3.28, HBA 7, HBD 1, PSA 94.92, QED 0.49
Compound (SMILES): Cc1nc(C)n(CC(O)COc2ccc3cc(Br)ccc3c2)n1
InChIKey: BDTADVQLXVDSMJ-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 376.25, ALogP 3.25, HBA 5, HBD 1, PSA 60.17, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(C(S)=Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)CC1
InChIKey: RJACVGXYIILRPA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 477.63, ALogP 4.13, HBA 6, HBD 1, PSA 53.43, QED 0.35
Compound (SMILES): CC(CCc1ccccc1)NC(=O)C1CCCN(C(=O)c2cc3sccc3n2C)C1
InChIKey: RGDVXUUUSIMRPJ-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 423.58, ALogP 4.23, HBA 4, HBD 1, PSA 54.34, QED 0.65
Compound (SMILES): CCSc1nnc(-c2ccc(Cl)cc2Cl)o1
InChIKey: ZVXDKXMLYYUAIV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.16, ALogP 4.16, HBA 4, HBD 0, PSA 38.92, QED 0.79
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1c[nH]c2ccccc12
InChIKey: CYFHHWFSOJXAJA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.47, ALogP 5.12, HBA 5, HBD 1, PSA 67.75, QED 0.23
Compound (SMILES): Cc1ccc(C=C2C(Cl)=C(Cl)C(Cl)=C2Cl)cc1
InChIKey: GLCNSQWOANYMNW-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 306.02, ALogP 5.77, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(Br)o4)cc3)sc2c1
InChIKey: FEUSUMOGHXMVBM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.33, ALogP 5.42, HBA 6, HBD 1, PSA 81.43, QED 0.39
Compound (SMILES): SC1=NC(c2cccs2)=CC(c2ccc(Br)cc2)N1
InChIKey: QGFRSHALIWYLOH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.29, ALogP 4.48, HBA 3, HBD 2, PSA 24.39, QED 0.77
Compound (SMILES): COC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccccc1F
InChIKey: GBJODYXLOLVZBD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.55, ALogP 3.11, HBA 9, HBD 1, PSA 125.26, QED 0.5
Compound (SMILES): CCOC(=O)c1c(N)sc(N)c1C(=O)OCC
InChIKey: UCZCHDINMZWYIQ-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 258.3, ALogP 1.27, HBA 7, HBD 2, PSA 104.64, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc2c(-c3ccccc3)cnn2c1N
InChIKey: JWQRMNHUGKWBQW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.3, ALogP 2.16, HBA 6, HBD 1, PSA 82.51, QED 0.74
Compound (SMILES): COC(=O)c1cc(COc2ccc3oc(C)c(C(=O)OC)c3c2)c(C)o1
InChIKey: RKEHNDHIIBVEJV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.35, ALogP 3.79, HBA 7, HBD 0, PSA 88.11, QED 0.64
Compound (SMILES): CCNc1sc(C(=O)c2cccs2)c(N)c1-c1nc2ccccc2s1
InChIKey: YARWAOOHYQHUQY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.54, ALogP 5.33, HBA 7, HBD 2, PSA 68.01, QED 0.46
Compound (SMILES): CN(Cc1nc(C(c2ccccc2)c2ccccc2)no1)CC1COCCO1
InChIKey: NJPYPBRTHCCIND-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 379.46, ALogP 3.1, HBA 6, HBD 0, PSA 60.62, QED 0.63
Compound (SMILES): Cc1ccsc1C(=O)OCc1csc(-c2ccccc2)n1
InChIKey: LZOCRTGDFVXVLX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.42, ALogP 4.54, HBA 5, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3ccccc3)c2cc1OC
InChIKey: OGBSYIBKUOKZLS-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 921.13 nM (pChEMBL 6.039999961853027)
Descriptors: MW 413.45, ALogP 5.41, HBA 5, HBD 0, PSA 49.17, QED 0.39
Compound (SMILES): CC(C)(C)c1nnc2sc(SCC(=O)c3ccccc3)nn2c1=O
InChIKey: BBQBGDFXAHCMMI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.46, ALogP 2.82, HBA 8, HBD 0, PSA 77.22, QED 0.53
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccc(O)cc1O
InChIKey: BHSDAEPNILGNLG-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 412.43, ALogP 2.01, HBA 7, HBD 5, PSA 136.72, QED 0.33
Compound (SMILES): O=C(c1cnn(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c1)c1cc(F)ccc1O
InChIKey: SEIFYKVCGHTWKI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.45, ALogP 3.66, HBA 8, HBD 2, PSA 144.43, QED 0.23
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\NNS(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1OC
InChIKey: ZILGSWPMQHJJLH-QNGOZBTKSA-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 493.54, ALogP 3.02, HBA 7, HBD 2, PSA 114.04, QED 0.3
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2cccc(F)c2)n1
InChIKey: ZHFZNSQNUXYTGP-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 410.5, ALogP 5.71, HBA 6, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)Nc1cccc(Cl)c1
InChIKey: UQXFDVVRRYFPGI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.83, ALogP 3.1, HBA 6, HBD 1, PSA 86.24, QED 0.55
Compound (SMILES): COC(=O)COc1ccc(Cl)cc1C1Nc2ccccc2C(=O)N1c1ccc(OC)cc1
InChIKey: LVQVEKLXWORDSL-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 452.89, ALogP 4.67, HBA 6, HBD 1, PSA 77.1, QED 0.55
Compound (SMILES): c1ccc(CSc2nnc(-c3ccco3)n2Cc2ccco2)cc1
InChIKey: GLEAWWBZGOVDFF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.4, ALogP 4.47, HBA 6, HBD 0, PSA 56.99, QED 0.49
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccc(F)cc1
InChIKey: VPOJISYAKDCGDO-UHFFFAOYSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: EC50 = 27235 nM (pChEMBL 4.570000171661377)
Descriptors: MW 338.32, ALogP 2.27, HBA 6, HBD 1, PSA 98.54, QED 0.49
Compound (SMILES): CCCCCCCN(C(=O)CCl)c1cccc(C)c1
InChIKey: CXTUMFRDQUSBHQ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 281.83, ALogP 4.54, HBA 1, HBD 0, PSA 20.31, QED 0.51
Compound (SMILES): CCCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCCCO3)c(O)cc1O
InChIKey: BFBCHLVNXAHMHP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 4.27, HBA 5, HBD 3, PSA 87.6, QED 0.64
Compound (SMILES): O=C(CN1CCOCC1)c1cccc2ccccc12.O=C(O)C(=O)O
InChIKey: WVLXPCLBGWOXJT-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 255.32, ALogP 2.35, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN1c2ccccc2C(C)(C)C12C=Cc1cc(O)ccc1O2
InChIKey: UHRBDHPBCHWWAG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.37, ALogP 3.92, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): COc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)o2)cc1
InChIKey: QHOIIZHROWHHLV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.41, ALogP 4.69, HBA 7, HBD 0, PSA 74.18, QED 0.46
Compound (SMILES): CC(=O)c1cccc(NC(S)=NCCC2=CCCCC2)c1
InChIKey: KPAIWPJPNCBSQJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 302.44, ALogP 4.48, HBA 2, HBD 2, PSA 41.46, QED 0.28
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)C1CCC1
InChIKey: CVHFVTMORZHZPZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UVX5
Assay: Positive allosteric modulator activity at mGluR5 in mouse BV2 cells assessed as inhibition of nitric oxide production pre-treated 1 hr before lipopolysaccharide stimulation and measured 24 hrs post lipopolysaccharide stimulation by Griess reagent assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 215.26, ALogP 2.3, HBA 2, HBD 2, PSA 57.78, QED 0.81
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\Nc3ccccc3-c3nnc(S)nc3O)c3ccccc3C2=O)cc1C
InChIKey: YOSHIZWQPRBRCO-STZFKDTASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.56, ALogP 4.79, HBA 8, HBD 3, PSA 108.31, QED 0.21
Compound (SMILES): COc1ccc2nc(N=C(N)N=C(S)Nc3cccc(C)c3)nc(C)c2c1
InChIKey: OOFNNXKDYXOWFH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.48, ALogP 3.6, HBA 4, HBD 3, PSA 97.78, QED 0.37
Compound (SMILES): Cc1cc(C)c2ccc(=O)n(Cc3cccc(Cl)c3)c2n1
InChIKey: OMCKJQRQJCHNRN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.77, ALogP 3.72, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1OC(c1ccc(O)c(O)c1)CC2=O
InChIKey: ADFZZQAJJGHYDR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 340.38, ALogP 4.02, HBA 5, HBD 3, PSA 86.99, QED 0.58
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N
InChIKey: MDYYRTUAZYWVPZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 450.95, ALogP 5.56, HBA 6, HBD 0, PSA 80.05, QED 0.25
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(C4CCCC4)c3nc12
InChIKey: QTCBPDCQKFDOSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 417.47, ALogP 3.08, HBA 7, HBD 2, PSA 105.39, QED 0.5
Compound (SMILES): CC(NC(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)c1ccccc1
InChIKey: CQMNUARFKAHIIN-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 421.44, ALogP 5.12, HBA 5, HBD 1, PSA 68.02, QED 0.42
Compound (SMILES): CCN1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1
InChIKey: AFCWXHITLOTFIZ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 370.5, ALogP 3.12, HBA 5, HBD 2, PSA 68.16, QED 0.81
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(Cl)c1.O=C(O)C(=O)O
InChIKey: JVXBLEUHNIZENT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.8, ALogP 4.08, HBA 5, HBD 1, PSA 48.31, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1C
InChIKey: HTOOEHWYLAQZLF-RQZCQDPDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.44, ALogP 3.59, HBA 7, HBD 2, PSA 129.85, QED 0.42
Compound (SMILES): FC(F)Oc1ccc(NC(S)=NCc2ccccc2)cc1Cl
InChIKey: CLBLKMZGYXJFIP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.8, ALogP 4.84, HBA 2, HBD 2, PSA 33.62, QED 0.46
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNS(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIKey: QYXLSUDIEWJCNW-AQTBWJFISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.62, ALogP 2.9, HBA 6, HBD 2, PSA 95.58, QED 0.36
Compound (SMILES): Cn1c(O)c(N=NC(=O)c2cc(-c3cccs3)nc3ccccc23)c2ccccc21
InChIKey: UHZTWFIKUGJHRN-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2569 nM (pChEMBL 5.590000152587891)
Descriptors: MW 412.47, ALogP 6.08, HBA 6, HBD 1, PSA 79.84, QED 0.36
Compound (SMILES): CCn1c(NC(=O)c2cccs2)nc2ccccc21
InChIKey: UVQPAHGWEJTPKF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.35, ALogP 3.37, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)Nc3cccc(Cl)c3)sc2c1
InChIKey: WUIYNUIAZNPRMA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 381.87, ALogP 4, HBA 5, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C)cn4)c3C)C(=O)NC2=S)c(OC)c1
InChIKey: TVJHGTHPELEPOW-YBFXNURJSA-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 476.56, ALogP 3.65, HBA 7, HBD 1, PSA 85.69, QED 0.34
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1
InChIKey: IUNXQTGUWLWPQU-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  62170 nM (pChEMBL 4.205999851226807)
Descriptors: MW 327.25, ALogP 1.6, HBA 6, HBD 2, PSA 131.55, QED 0.38
Compound (SMILES): CCC(C)NC(=O)c1cc(-c2ccc(OC)cc2)on1
InChIKey: RIBAOIOIVBWMEY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 274.32, ALogP 2.88, HBA 4, HBD 1, PSA 64.36, QED 0.91
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=O)c4cc(-n5cnnc5)ccc4Cl)c3)nc2c1
InChIKey: PDNRMSRZWWVJQE-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 429.87, ALogP 5.29, HBA 6, HBD 1, PSA 85.84, QED 0.42