lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(-c2nc3ccccc3n2C)o1
InChIKey: KROALLFMYQSZJI-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.26, ALogP 3.04, HBA 4, HBD 0, PSA 48.03, QED 0.65
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(Br)cc2)N(CCCc2ccccc2)C1=S
InChIKey: BIMBMDYDLFFWAE-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 474.42, ALogP 4.23, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): Cc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIKey: RUBGSNGIOBLHOB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.46, ALogP 3.13, HBA 5, HBD 1, PSA 100.63, QED 0.88
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: CBETYIIGANGMOI-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 453.52, ALogP 5, HBA 5, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): CCN(CC)c1ccc2cc(NC(=O)CCC(=O)O)c(=O)oc2c1
InChIKey: SMSLFSMAYOUFSR-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 332.36, ALogP 2.44, HBA 5, HBD 2, PSA 99.85, QED 0.76
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCN4CCc5ccccc5C4)oc3nc2c1
InChIKey: NKKZGLXAOYDZQW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.47, ALogP 3.78, HBA 5, HBD 1, PSA 67.6, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(-c3ccc(Cl)c(Cl)c3)o1)=NCC2
InChIKey: MRWNESHUWGQEMM-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 = 35840 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.28, ALogP 5.66, HBA 4, HBD 0, PSA 43.96, QED 0.57
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)s1
InChIKey: IMLRWXNCJUEBEP-VGOFMYFVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 515.69, ALogP 4.55, HBA 7, HBD 3, PSA 113.08, QED 0.3
Compound (SMILES): c1ccc(-c2noc(-c3cccc4ccccc34)n2)nc1
InChIKey: YGUDIHOQAIXIFH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.3, ALogP 3.95, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): O=C(/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1cccs1
InChIKey: SBPLXFJNSSUYKH-QINSGFPZSA-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 364.86, ALogP 5.7, HBA 3, HBD 1, PSA 45.75, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccccc2)cn1
InChIKey: RSCMVRBCGVUKGX-CCEZHUSRSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.27, ALogP 3.29, HBA 5, HBD 1, PSA 85.36, QED 0.75
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)c1nc2ccccc2[nH]1
InChIKey: NLTIXGLRVWLYBW-ACCUITESSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.35, ALogP 3.06, HBA 5, HBD 1, PSA 78.08, QED 0.75
Compound (SMILES): CC1CCC2C(=O)OC(CN=[N+]=[N-])CN2C1c1ccc(Br)cc1
InChIKey: AREWGIRYUHHIQN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.26, ALogP 3.83, HBA 4, HBD 0, PSA 78.3, QED 0.35
Compound (SMILES): CCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: DEXNORPUTBBNSC-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  2466 nM (pChEMBL 5.607999801635742)
Descriptors: MW 357.39, ALogP 3.53, HBA 6, HBD 2, PSA 105.36, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: GGPCOHHMZFVBDG-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  12910 nM (pChEMBL 4.888999938964844)
Descriptors: MW 353.42, ALogP 2.7, HBA 5, HBD 1, PSA 54.04, QED 0.92
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5ccc(O)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KBGODNRRRTZUEZ-JZIVADLGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 686.81, ALogP 5.73, HBA 7, HBD 2, PSA 117.1, QED 0.19
Compound (SMILES): CC1(C)CC(=O)c2c(oc3cc(O)c(O)cc23)C1
InChIKey: YPKVVPNXHVITTF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.26, ALogP 3, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC(C)OC(=O)CC(=O)c1sc2nc3c(cc2c1N)CN(C)CC3
InChIKey: SRDVEJPNLLHUDH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.44, ALogP 2.39, HBA 7, HBD 1, PSA 85.52, QED 0.52
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1cccc(C(=O)O)c1
InChIKey: KGOAMMKJVQZGLF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 487.51, ALogP 5.41, HBA 6, HBD 2, PSA 101.41, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(Cc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
InChIKey: IDXNXDWQRWNZQX-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 354.79, ALogP 3.82, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1
InChIKey: DBTWZLIQIQEKBB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.38, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(N(C)C)cc4)cc23)cc1
InChIKey: DHCQWWBJCJBWAP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 533.63, ALogP 6.82, HBA 6, HBD 1, PSA 72.92, QED 0.22
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3ccco3)C(=O)C2=CO1
InChIKey: RJJOIUHYOFJCSH-HWKANZROSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.33, ALogP 2.27, HBA 7, HBD 0, PSA 92.04, QED 0.59
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2[nH]c(N(Cc3ccccc3)Cc3ccccc3)nc21
InChIKey: BAQYLSHBMZLMHZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 361.4, ALogP 2.16, HBA 5, HBD 2, PSA 86.78, QED 0.57
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3cccc(Br)c3)[nH]n2)c1
InChIKey: AMXKDIKRDYCVLR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.2, ALogP 4.22, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21
InChIKey: UWHUTZOCTZJUKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.28, ALogP 1.61, HBA 5, HBD 4, PSA 90.15, QED 0.55
Compound (SMILES): CCCCCCCCCCOC(=O)C[n+]1c(COc2ccccc2C)n(C)c2ccccc21.[Cl-]
InChIKey: HBGGXKCNMVJMIB-UHFFFAOYSA-M
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92463 nM (pChEMBL 4.033999919891357)
Descriptors: MW 451.63, ALogP 6.04, HBA 4, HBD 0, PSA 44.34, QED 0.17
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(C)c2n1
InChIKey: BTMMETYTWLLSPR-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.37, ALogP 1.94, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): CCC(=O)NC(c1cccs1)c1ccc2cccnc2c1O
InChIKey: LKWVVCSJBMZGAM-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1511 nM (pChEMBL 5.820000171661377)
Descriptors: MW 312.39, ALogP 3.62, HBA 4, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): CCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccco1
InChIKey: YKVYDTMSXDECQO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.48, ALogP 4.06, HBA 7, HBD 0, PSA 70.15, QED 0.52
Compound (SMILES): Nc1ccccc1S[C@@H](C[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIKey: GOZMYDAYGPERLQ-HNNXBMFYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.35, ALogP 3.11, HBA 6, HBD 1, PSA 87.62, QED 0.39
Compound (SMILES): COc1ccc(C2C=C(c3ccc(Br)s3)Nc3ncnn32)cc1OC
InChIKey: SVHMCFZIAFIYNP-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.3, ALogP 4.18, HBA 7, HBD 1, PSA 61.2, QED 0.69
Compound (SMILES): O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)NC1CC1
InChIKey: DASNNXHOFVVNBS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.51, ALogP 5.37, HBA 5, HBD 2, PSA 66.91, QED 0.49
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: ZXQYSJRODNIYMW-RZLLJLAESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 591.71, ALogP 5.24, HBA 6, HBD 0, PSA 84.99, QED 0.27
Compound (SMILES): CC(=O)c1ccc(-c2nc3ccccc3n2C)o1
InChIKey: KROALLFMYQSZJI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.26, ALogP 3.04, HBA 4, HBD 0, PSA 48.03, QED 0.65
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(Br)cc2)N(CCCc2ccccc2)C1=S
InChIKey: BIMBMDYDLFFWAE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 474.42, ALogP 4.23, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): Cc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIKey: RUBGSNGIOBLHOB-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 7145 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.46, ALogP 3.13, HBA 5, HBD 1, PSA 100.63, QED 0.88
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: CBETYIIGANGMOI-UHFFFAOYSA-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 = 18430 nM (pChEMBL 4.730000019073486)
Descriptors: MW 453.52, ALogP 5, HBA 5, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): CCN(CC)c1ccc2cc(NC(=O)CCC(=O)O)c(=O)oc2c1
InChIKey: SMSLFSMAYOUFSR-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.36, ALogP 2.44, HBA 5, HBD 2, PSA 99.85, QED 0.76
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCN4CCc5ccccc5C4)oc3nc2c1
InChIKey: NKKZGLXAOYDZQW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.47, ALogP 3.78, HBA 5, HBD 1, PSA 67.6, QED 0.55
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)s1
InChIKey: IMLRWXNCJUEBEP-VGOFMYFVSA-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 515.69, ALogP 4.55, HBA 7, HBD 3, PSA 113.08, QED 0.3
Compound (SMILES): c1ccc(-c2noc(-c3cccc4ccccc34)n2)nc1
InChIKey: YGUDIHOQAIXIFH-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.3, ALogP 3.95, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): O=C(/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1cccs1
InChIKey: SBPLXFJNSSUYKH-QINSGFPZSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.86, ALogP 5.7, HBA 3, HBD 1, PSA 45.75, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccccc2)cn1
InChIKey: RSCMVRBCGVUKGX-CCEZHUSRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.27, ALogP 3.29, HBA 5, HBD 1, PSA 85.36, QED 0.75
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)c1nc2ccccc2[nH]1
InChIKey: NLTIXGLRVWLYBW-ACCUITESSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.35, ALogP 3.06, HBA 5, HBD 1, PSA 78.08, QED 0.75
Compound (SMILES): CCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: DEXNORPUTBBNSC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  6664 nM (pChEMBL 5.176000118255615)
Descriptors: MW 357.39, ALogP 3.53, HBA 6, HBD 2, PSA 105.36, QED 0.54
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5ccc(O)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KBGODNRRRTZUEZ-JZIVADLGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 686.81, ALogP 5.73, HBA 7, HBD 2, PSA 117.1, QED 0.19
Compound (SMILES): CC1(C)CC(=O)c2c(oc3cc(O)c(O)cc23)C1
InChIKey: YPKVVPNXHVITTF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 246.26, ALogP 3, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC(C)OC(=O)CC(=O)c1sc2nc3c(cc2c1N)CN(C)CC3
InChIKey: SRDVEJPNLLHUDH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.44, ALogP 2.39, HBA 7, HBD 1, PSA 85.52, QED 0.52
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1cccc(C(=O)O)c1
InChIKey: KGOAMMKJVQZGLF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 487.51, ALogP 5.41, HBA 6, HBD 2, PSA 101.41, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(Cc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
InChIKey: IDXNXDWQRWNZQX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.79, ALogP 3.82, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1
InChIKey: DBTWZLIQIQEKBB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.38, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3ccco3)C(=O)C2=CO1
InChIKey: RJJOIUHYOFJCSH-HWKANZROSA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826]
Measurement: IC50 = 5939.87 nM (pChEMBL 5.230000019073486)
Descriptors: MW 356.33, ALogP 2.27, HBA 7, HBD 0, PSA 92.04, QED 0.59
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2[nH]c(N(Cc3ccccc3)Cc3ccccc3)nc21
InChIKey: BAQYLSHBMZLMHZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.4, ALogP 2.16, HBA 5, HBD 2, PSA 86.78, QED 0.57
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3cccc(Br)c3)[nH]n2)c1
InChIKey: AMXKDIKRDYCVLR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.2, ALogP 4.22, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21
InChIKey: UWHUTZOCTZJUKC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.28, ALogP 1.61, HBA 5, HBD 4, PSA 90.15, QED 0.55
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(C)c2n1
InChIKey: BTMMETYTWLLSPR-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.37, ALogP 1.94, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): CCC(=O)NC(c1cccs1)c1ccc2cccnc2c1O
InChIKey: LKWVVCSJBMZGAM-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7686 nM (pChEMBL 5.110000133514404)
Descriptors: MW 312.39, ALogP 3.62, HBA 4, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): Nc1ccccc1S[C@@H](C[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIKey: GOZMYDAYGPERLQ-HNNXBMFYSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.35, ALogP 3.11, HBA 6, HBD 1, PSA 87.62, QED 0.39
Compound (SMILES): COc1ccc(C2C=C(c3ccc(Br)s3)Nc3ncnn32)cc1OC
InChIKey: SVHMCFZIAFIYNP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.3, ALogP 4.18, HBA 7, HBD 1, PSA 61.2, QED 0.69
Compound (SMILES): Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12
InChIKey: RNSLRQNDXRSASX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: In Vitro Binding Assay: I. Master Stock SolutionUnless specified otherwise, the sample compounds were diluted in 100% anhydrous DMSO including all dilutions. The compounds were tested as the citrate salt (1 equivalent per molecule). If the sample compound is provided in a different solvent all master stock dilutions are performed in the specified solvent. All control wells contained identical solvent final concentrations as the sample compound wells.II. Compound Plate AssayThe sample compounds were transferred from a master stock solution into a daughter plate that was used in the assay. Each sample compound was diluted into an assay buffer (1×HBSS with 20 mM HEPES, 2.5 mM Probenecid, and 0.4% Free Fatty Acid BSA) at an appropriate concentration to obtain final specified concentrations.III. Antagonist Assay FormatUsing the EC80 values that were determined real-time, stimulated all pre-incubated sample compounds and reference antagonists (if applicable) were compared with the EC80 values of reference agonist. These were read for 180 seconds using the FLIPRTETRA (This assay added reference agonist to respective wells-then fluorescences measurements were collected to calculate IC50 values).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.29, ALogP 4.25, HBA 6, HBD 3, PSA 96.76, QED 0.44
Compound (SMILES): O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)NC1CC1
InChIKey: DASNNXHOFVVNBS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 392.51, ALogP 5.37, HBA 5, HBD 2, PSA 66.91, QED 0.49
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: ZXQYSJRODNIYMW-RZLLJLAESA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 591.71, ALogP 5.24, HBA 6, HBD 0, PSA 84.99, QED 0.27
Compound (SMILES): CC(=O)c1ccc(-c2nc3ccccc3n2C)o1
InChIKey: KROALLFMYQSZJI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.26, ALogP 3.04, HBA 4, HBD 0, PSA 48.03, QED 0.65
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(Br)cc2)N(CCCc2ccccc2)C1=S
InChIKey: BIMBMDYDLFFWAE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.42, ALogP 4.23, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: CBETYIIGANGMOI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 453.52, ALogP 5, HBA 5, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): CCN(CC)c1ccc2cc(NC(=O)CCC(=O)O)c(=O)oc2c1
InChIKey: SMSLFSMAYOUFSR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.36, ALogP 2.44, HBA 5, HBD 2, PSA 99.85, QED 0.76
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCN4CCc5ccccc5C4)oc3nc2c1
InChIKey: NKKZGLXAOYDZQW-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. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.47, ALogP 3.78, HBA 5, HBD 1, PSA 67.6, QED 0.55
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)s1
InChIKey: IMLRWXNCJUEBEP-VGOFMYFVSA-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 515.69, ALogP 4.55, HBA 7, HBD 3, PSA 113.08, QED 0.3
Compound (SMILES): O=C(/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1cccs1
InChIKey: SBPLXFJNSSUYKH-QINSGFPZSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.86, ALogP 5.7, HBA 3, HBD 1, PSA 45.75, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)S(=O)(=O)Cc2ccccc2)cn1
InChIKey: RSCMVRBCGVUKGX-CCEZHUSRSA-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 401.27, ALogP 3.29, HBA 5, HBD 1, PSA 85.36, QED 0.75
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)c1nc2ccccc2[nH]1
InChIKey: NLTIXGLRVWLYBW-ACCUITESSA-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.35, ALogP 3.06, HBA 5, HBD 1, PSA 78.08, QED 0.75
Compound (SMILES): CCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: DEXNORPUTBBNSC-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.39, ALogP 3.53, HBA 6, HBD 2, PSA 105.36, QED 0.54
Compound (SMILES): CC1(C)CC(=O)c2c(oc3cc(O)c(O)cc23)C1
InChIKey: YPKVVPNXHVITTF-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.26, ALogP 3, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC(C)OC(=O)CC(=O)c1sc2nc3c(cc2c1N)CN(C)CC3
InChIKey: SRDVEJPNLLHUDH-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.44, ALogP 2.39, HBA 7, HBD 1, PSA 85.52, QED 0.52
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1cccc(C(=O)O)c1
InChIKey: KGOAMMKJVQZGLF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.51, ALogP 5.41, HBA 6, HBD 2, PSA 101.41, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(Cc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
InChIKey: IDXNXDWQRWNZQX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.79, ALogP 3.82, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1
InChIKey: DBTWZLIQIQEKBB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.38, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3cccc(Br)c3)[nH]n2)c1
InChIKey: AMXKDIKRDYCVLR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.2, ALogP 4.22, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21
InChIKey: UWHUTZOCTZJUKC-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 286.28, ALogP 1.61, HBA 5, HBD 4, PSA 90.15, QED 0.55
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(C)c2n1
InChIKey: BTMMETYTWLLSPR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 1.94, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): COc1ccc(C2C=C(c3ccc(Br)s3)Nc3ncnn32)cc1OC
InChIKey: SVHMCFZIAFIYNP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.3, ALogP 4.18, HBA 7, HBD 1, PSA 61.2, QED 0.69
Compound (SMILES): Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12
InChIKey: RNSLRQNDXRSASX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In Vitro Binding Assay: I. Master Stock SolutionUnless specified otherwise, the sample compounds were diluted in 100% anhydrous DMSO including all dilutions. The compounds were tested as the citrate salt (1 equivalent per molecule). If the sample compound is provided in a different solvent all master stock dilutions are performed in the specified solvent. All control wells contained identical solvent final concentrations as the sample compound wells.II. Compound Plate AssayThe sample compounds were transferred from a master stock solution into a daughter plate that was used in the assay. Each sample compound was diluted into an assay buffer (1×HBSS with 20 mM HEPES, 2.5 mM Probenecid, and 0.4% Free Fatty Acid BSA) at an appropriate concentration to obtain final specified concentrations.III. Antagonist Assay FormatUsing the EC80 values that were determined real-time, stimulated all pre-incubated sample compounds and reference antagonists (if applicable) were compared with the EC80 values of reference agonist. These were read for 180 seconds using the FLIPRTETRA (This assay added reference agonist to respective wells-then fluorescences measurements were collected to calculate IC50 values).
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 408.29, ALogP 4.25, HBA 6, HBD 3, PSA 96.76, QED 0.44
Compound (SMILES): O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)NC1CC1
InChIKey: DASNNXHOFVVNBS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.51, ALogP 5.37, HBA 5, HBD 2, PSA 66.91, QED 0.49
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: ZXQYSJRODNIYMW-RZLLJLAESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 591.71, ALogP 5.24, HBA 6, HBD 0, PSA 84.99, QED 0.27
Compound (SMILES): CC(=O)c1ccc(-c2nc3ccccc3n2C)o1
InChIKey: KROALLFMYQSZJI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.26, ALogP 3.04, HBA 4, HBD 0, PSA 48.03, QED 0.65
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(Br)cc2)N(CCCc2ccccc2)C1=S
InChIKey: BIMBMDYDLFFWAE-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.42, ALogP 4.23, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: CBETYIIGANGMOI-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 453.52, ALogP 5, HBA 5, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): CCN(CC)c1ccc2cc(NC(=O)CCC(=O)O)c(=O)oc2c1
InChIKey: SMSLFSMAYOUFSR-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.36, ALogP 2.44, HBA 5, HBD 2, PSA 99.85, QED 0.76