lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1
InChIKey: ISUVICAVZBQLBB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.77, ALogP 3.25, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1c(Nc2nc(-c3ccc(Cl)cc3)cs2)c(=O)n(-c2ccccc2)n1C
InChIKey: XOAAITMNVBAPLE-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 396.9, ALogP 5, HBA 6, HBD 1, PSA 51.85, QED 0.53
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3n[nH]c(-c4ccccc4)n3)C2=O)cc1
InChIKey: PQPOMSHKEIPDBC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.43, ALogP 2.9, HBA 6, HBD 1, PSA 88.18, QED 0.68
Compound (SMILES): CC(=O)Oc1c2c(c3c(c1CC=C(C)C)O[C@@]14C(=CC5CC1C(C)(C)OC4(C/C=C(\C)C(=O)O)C5=O)C3=O)OC(C)(CCC=C(C)C)C=C2
InChIKey: RIFZOYVQOFHOCS-WIKVJIRTSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 670.8, ALogP 7.46, HBA 8, HBD 1, PSA 125.43, QED 0.12
Compound (SMILES): CCOC(=O)C(CC)Sc1[nH]cnc2ncnc1-2
InChIKey: HNCRQQNMLJEWID-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 266.33, ALogP 1.74, HBA 6, HBD 1, PSA 80.76, QED 0.5
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2F)nnc1C1CC1
InChIKey: JVFCAJIAQWZFLI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.35, ALogP 2.81, HBA 5, HBD 0, PSA 47.78, QED 0.63
Compound (SMILES): CCc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: CLIKVKNRVFGNSJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 265.32, ALogP 3.38, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)c1ccccc1
InChIKey: ZRGNCKMZPPIADI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.45, ALogP 1.74, HBA 7, HBD 1, PSA 84.42, QED 0.64
Compound (SMILES): CCC(=O)N(CCC(c1ccccc1)c1ccco1)Cc1cccs1
InChIKey: BTYXSRHXMLWYOT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.49, ALogP 5.3, HBA 3, HBD 0, PSA 33.45, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Cc2ccccc2)c2nonc12
InChIKey: PVMUCEMCWMKDMP-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 319.3, ALogP 2.1, HBA 7, HBD 0, PSA 116.2, QED 0.53
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](C(=O)OC)[C@@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1
InChIKey: KUSGVVPSWLLOSB-OONPTPTISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 824.97, ALogP 3.38, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): Cc1ccc2nc(Nc3ccc4[nH]c(O)nc4c3)c(-n3nc(C)cc3C)nc2c1
InChIKey: PXYWXGIMQSDKDV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.43, ALogP 4.07, HBA 7, HBD 3, PSA 104.54, QED 0.43
Compound (SMILES): Cn1cnnc1SCc1ccc(-c2ccc(Br)cc2)o1
InChIKey: MCTGWKMXZLTWAT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.24, ALogP 4.13, HBA 5, HBD 0, PSA 43.85, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2ccccn2)cc1
InChIKey: BRCJAMLWPTZSER-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 228.25, ALogP 2.34, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCCCCCN1C=CC(=C/C=C(\C#N)C(=O)OCC)C=C1
InChIKey: PRNWBLHXIZNAER-RQZCQDPDSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.4, ALogP 3.85, HBA 4, HBD 0, PSA 53.33, QED 0.3
Compound (SMILES): Cc1ccc(Cn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1
InChIKey: MWQOUSHKYPZGHQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3141.54 nM (pChEMBL 5.5)
Descriptors: MW 439.48, ALogP 3.01, HBA 7, HBD 2, PSA 105.39, QED 0.41
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1
InChIKey: NKYSCFSNEBARFK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.59, ALogP 3.54, HBA 5, HBD 0, PSA 83.99, QED 0.56
Compound (SMILES): CCOc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2SCC3)cc1.[Br-]
InChIKey: SALWEXOPHFTJNN-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.89, ALogP 4.59, HBA 3, HBD 0, PSA 18.04, QED 0.64
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)CC1
InChIKey: NCMHKURODCFHNF-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 483.53, ALogP 4.06, HBA 7, HBD 1, PSA 113.44, QED 0.47
Compound (SMILES): C[C@@H]1[C@H]2C=C[C@@H]1[C@@H](c1c3ccc(=O)c(O)c-3oc3c(O)c(O)ccc13)[C@@H]2C(=O)O
InChIKey: BSAMRWOMXJWVCE-ACZDKQLMSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.38, ALogP 3.25, HBA 6, HBD 4, PSA 128.2, QED 0.3
Compound (SMILES): CCn1nc(NC(=O)C2CCCO2)c2cc3cc(C)ccc3nc21
InChIKey: UUCACCIPVDQBDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.38, ALogP 3.03, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): O=C(CCSCc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: KHDMUSJFRINSDC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.38, ALogP 4.97, HBA 3, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): Nc1c(C(=O)Nc2cccc(Br)c2)sc2nc3c(cc12)N1CCC3CC1
InChIKey: GYTTVZAIJDBNAT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.34, ALogP 4.59, HBA 5, HBD 2, PSA 71.25, QED 0.63
Compound (SMILES): N#Cc1c(-c2cc3c([nH]2)CCCC3)n[nH]c1N
InChIKey: MZMOBKSUANBELV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 227.27, ALogP 1.74, HBA 3, HBD 3, PSA 94.28, QED 0.69
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(-c3ccc(F)cc3O)o2)C(=O)N1
InChIKey: DHYWKROGVBRSQF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 316.24, ALogP 1.54, HBA 5, HBD 3, PSA 108.64, QED 0.58
Compound (SMILES): CCn1c(=O)c(C(=O)CN2CCc3ccccc32)c(N)n(Cc2ccccc2)c1=O
InChIKey: CWZWLADUNKKPBX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 404.47, ALogP 1.91, HBA 7, HBD 1, PSA 90.33, QED 0.63
Compound (SMILES): CC1=NC(Nc2nc(C)c3ccccc3n2)=NC(C)(C)C1
InChIKey: HOUXYJOXPAQDMI-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 281.36, ALogP 3.35, HBA 5, HBD 1, PSA 62.53, QED 0.87
Compound (SMILES): COc1ccc(C2CC(=O)Nc3sc(=N)c4c(N)c(C#N)c(N)nc4c32)cc1OC
InChIKey: DGBHQVQZJNSRNC-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 422.47, ALogP 2.3, HBA 9, HBD 4, PSA 160.13, QED 0.5
Compound (SMILES): c1ccc(-c2nnc(CN3CCCc4ccccc43)o2)cc1
InChIKey: GOTFOTVSQWHRPI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.35, ALogP 3.69, HBA 4, HBD 0, PSA 42.16, QED 0.74
Compound (SMILES): CCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O
InChIKey: ZMWXCFUGRBATKA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.86, ALogP 4.23, HBA 5, HBD 2, PSA 80.68, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O
InChIKey: SLAOLYSGSYNANU-STZFKDTASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.52, ALogP 5.5, HBA 7, HBD 2, PSA 105.84, QED 0.26
Compound (SMILES): CC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@](O)(C(=O)OC)C1)[C@H]32
InChIKey: RXPRRQLKFXBCSJ-CEWLAPEOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1
InChIKey: WKWVXIAVUJAYDE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 519.03, ALogP 5.29, HBA 5, HBD 3, PSA 92.35, QED 0.24
Compound (SMILES): CN(C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)C1CCS(=O)(=O)C1
InChIKey: QXXGOAVXLDVUSM-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 13144 nM (pChEMBL 4.880000114440918)
Descriptors: MW 450.13, ALogP 2.5, HBA 6, HBD 0, PSA 93.64, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)c1
InChIKey: KQLGPHLIABGMCD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.39, ALogP 2.92, HBA 8, HBD 1, PSA 98.35, QED 0.66
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(Cc2ccccc2C)C3=O)CC1
InChIKey: HADMFWLDYHHYEQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 465.55, ALogP 2.87, HBA 5, HBD 0, PSA 79.39, QED 0.66
Compound (SMILES): COc1cccc(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c1
InChIKey: JPAWQFULSSSDRM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.4, ALogP 2.7, HBA 6, HBD 0, PSA 58.16, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: PQOHBKRUUVOGQJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.55, ALogP 3.8, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(OC)c(OC)c1)S2
InChIKey: ODQFTQVHXBQHCJ-YDZHTSKRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.59, ALogP 4, HBA 6, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): CN1CCc2nc(SCc3ccccc3Br)c(C#N)cc2C1
InChIKey: CLKZQJVBFYJDQJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.31, ALogP 4, HBA 4, HBD 0, PSA 39.92, QED 0.76
Compound (SMILES): CCc1sc(N(C(=O)Cc2ccccc2)c2cccc(F)c2)nc1-c1ccc(C)cc1
InChIKey: RLSRHGDVFBUUKK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.55, ALogP 6.73, HBA 3, HBD 0, PSA 33.2, QED 0.34
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: VBPLXBPDWJLQFZ-ZHACJKMWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.28, ALogP 2.93, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC=C(c2ccccc2)CC1
InChIKey: STUVLABKSDEAAL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 428.53, ALogP 3.54, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1cccs1
InChIKey: BXAAUOBCGBLGIW-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 249.31, ALogP 2.86, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIKey: NAEPNAFHUFJAQM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.81, ALogP 3.67, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): Cc1cc2c(cc1C)NC1=C(O)[C@@H](c3c[nH]c4ccc(COc5ccccc5)cc34)OC1=N2
InChIKey: HFWPWIIJNZNRER-AREMUKBSSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.5, ALogP 6.36, HBA 5, HBD 3, PSA 78.87, QED 0.35
Compound (SMILES): COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCN(CCO)CC1
InChIKey: MJPSIRZRJXAONJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.57, ALogP 1.56, HBA 9, HBD 1, PSA 113.16, QED 0.44
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2N2CCOCC2)c(C)o1
InChIKey: KRRMZCKGZBNRMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.36, ALogP 2.99, HBA 4, HBD 1, PSA 54.71, QED 0.95
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: IEVGGDJLUWNUIY-SANMLTNESA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.52, ALogP 5, HBA 3, HBD 0, PSA 36.69, QED 0.62
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)CC(C)C)c3ccccc32)S1
InChIKey: PQXLOSGSOGOANM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.66, ALogP 4.93, HBA 8, HBD 0, PSA 72.91, QED 0.33
Compound (SMILES): Cc1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: UBKOWVOSSLUPDI-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 348.4, ALogP 3.03, HBA 5, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): COc1ccccc1OCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: GFXHLWPVRYYPJB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 374.4, ALogP 4.52, HBA 5, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N1CCOCC1
InChIKey: DLKBIJMWBYGBGH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.33, ALogP 3.27, HBA 5, HBD 0, PSA 51.66, QED 0.79
Compound (SMILES): Cc1nc(NS(=O)(=O)c2ccccc2C)c2c3c(sc2n1)CCC3
InChIKey: KYTAYEUFVAISBE-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.48, ALogP 3.6, HBA 5, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): COCCN=C(S)Nc1ccc(N2CCCCC2)cc1
InChIKey: TZFJAHZSVNAJDB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.44, ALogP 3.02, HBA 3, HBD 2, PSA 36.86, QED 0.38
Compound (SMILES): COc1ccc(CN(CCC(c2ccccc2)c2ccco2)C(=O)c2ccco2)cc1
InChIKey: YCFXNWRTAJGVPN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.49, ALogP 5.75, HBA 4, HBD 0, PSA 55.82, QED 0.35
Compound (SMILES): [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2[nH]c(-c3ccccc3)[n+](CC3CO3)c2-c2ccccc2)cc1
InChIKey: GOVQTEPJVNWFTO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.45, ALogP 4.7, HBA 1, HBD 1, PSA 32.2, QED 0.41
Compound (SMILES): Cc1ccc(Cn2c(O)c(N=NC(S)=Nc3ccccc3F)c3ccccc32)cc1
InChIKey: LUWLFIASKWSSBI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.5, ALogP 6.54, HBA 4, HBD 2, PSA 62.24, QED 0.17
Compound (SMILES): O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21
InChIKey: HHYXDGSXQHLUIZ-CSBHBGLHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 544.58, ALogP 5.55, HBA 5, HBD 0, PSA 66.92, QED 0.24
Compound (SMILES): COc1cccc(CNCCc2c[nH]c3ccccc23)c1OCc1ccccc1.Cl
InChIKey: BFGCEGLQHYVGIX-UHFFFAOYSA-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 14416 nM (pChEMBL 4.840000152587891)
Descriptors: MW 386.5, ALogP 5.09, HBA 3, HBD 2, PSA 46.28, QED 0.39
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3ncccc3-c3nc4ccccc4[nH]3)CC2)cc1
InChIKey: SSKXCRLKLQUNQL-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 459.58, ALogP 4.07, HBA 6, HBD 1, PSA 74.35, QED 0.44
Compound (SMILES): COc1ccc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4C3C23C(=O)OC(C)(C)OC3=O)cc1
InChIKey: JVYQRNQDQHCNHS-AHTKWCMKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.48, ALogP 2.96, HBA 8, HBD 0, PSA 94.5, QED 0.53
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)o1
InChIKey: LOKKUIZJIPDTCY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.47, ALogP 2.56, HBA 7, HBD 1, PSA 83.22, QED 0.75
Compound (SMILES): COc1ccc2nc(NC3=NCCN3)sc2c1
InChIKey: AVHVXXSCVQVWKP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 248.31, ALogP 1.68, HBA 6, HBD 2, PSA 58.54, QED 0.85
Compound (SMILES): CNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(Cc2ccco2)c1=N
InChIKey: PLLAVVLORZSFML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.38, ALogP 1.44, HBA 7, HBD 2, PSA 105.39, QED 0.54
Compound (SMILES): O=C(CCSc1ccccc1)N1CCOCC1
InChIKey: SEPCTLJXXVBBGY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 251.35, ALogP 2.03, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FDNZXFDUCINVLY-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 399.36, ALogP 0.87, HBA 7, HBD 2, PSA 144.71, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(C(=O)c3ccccc3)cc2F)CC1
InChIKey: IHSAUBVJPLPYHE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.4, ALogP 3.34, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): C/C(Cl)=C/Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: QDGMILPFMPOSQM-YFHOEESVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.31, ALogP 3.51, HBA 6, HBD 1, PSA 72.68, QED 0.65
Compound (SMILES): O=C(Nc1nccs1)c1ccc(-c2ccccc2Cl)o1
InChIKey: JVPTXRIDTOXHSR-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.76, ALogP 4.31, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CCOc1ccc2c(c1)C(=NNC(=O)c1ccncc1)c1cc(OCC)ccc1-2
InChIKey: GTDVSULTIPQKCH-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 = 1572 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.44, ALogP 4.04, HBA 5, HBD 1, PSA 72.81, QED 0.51
Compound (SMILES): CCOc1ccccc1N1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1
InChIKey: QSPBFVHZGANCFW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.45, ALogP 2.2, HBA 8, HBD 1, PSA 125.99, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1
InChIKey: XMXGZTNFEREQAC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.51, ALogP 4.77, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): CC(=O)OCC1OC(C#Cc2ccccc2)C=CC1OC(C)=O
InChIKey: VKAQUILKQMTODP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.34, ALogP 1.86, HBA 5, HBD 0, PSA 61.83, QED 0.48
Compound (SMILES): Cc1ccc(OC(S)=Nc2ccc(O)cc2)cc1
InChIKey: ZBYMHXWLEQDVPH-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  13040 nM (pChEMBL 4.885000228881836)
Descriptors: MW 259.33, ALogP 3.7, HBA 3, HBD 2, PSA 41.82, QED 0.49
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)N3CCc4ccccc4C3)cc12
InChIKey: XCGSMAIOHBHIEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.4, ALogP 4.49, HBA 3, HBD 0, PSA 46.34, QED 0.51
Compound (SMILES): N[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-RBZYPMLTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(O)c(CNc3ccc4c(c3)OCCO4)cc12
InChIKey: GPOMMJNGDITCJR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.43, ALogP 3.82, HBA 7, HBD 2, PSA 81.43, QED 0.55
Compound (SMILES): CCc1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: AERAGTLHENCARI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.44, ALogP -0.46, HBA 9, HBD 0, PSA 99.32, QED 0.52
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIKey: RKKRRTPSRDKVHY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.41, ALogP 2.89, HBA 6, HBD 1, PSA 108.93, QED 0.6
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1
InChIKey: DNSXGQKMCUVDFA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.44, ALogP 3.88, HBA 5, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): Cc1noc(C)c1CSCC(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIKey: MNRIGMWPKGEKLN-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 425.54, ALogP 5.57, HBA 7, HBD 1, PSA 77.25, QED 0.42
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)c3cc4ccccc4o3)ccc12
InChIKey: GYOIBDMVLOZVDX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.32, ALogP 4.1, HBA 4, HBD 1, PSA 72.45, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCC(=O)c1ccccc1
InChIKey: ABOHSGGXBQUVHJ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.27, ALogP 1.44, HBA 5, HBD 1, PSA 85.61, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: WQARUVRGOHJYJX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 486.62, ALogP 5.02, HBA 6, HBD 0, PSA 66.4, QED 0.36
Compound (SMILES): C1=CC2CC1CC2CN1CCN(c2ccccc2)CC1
InChIKey: XHLIVZUGWXPOEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  76078 nM (pChEMBL 4.11899995803833)
Descriptors: MW 268.4, ALogP 3.02, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c1Cl
InChIKey: UUZPHZGGRLELIP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.2, ALogP 3.46, HBA 7, HBD 1, PSA 111.43, QED 0.48
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(Oc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: KFZQTPVAFASYPK-GOSISDBHSA-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 400.44, ALogP 3.82, HBA 7, HBD 0, PSA 79.13, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(Cc2cccnc2)C1
InChIKey: ONWODZLOKMXVSI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.45, ALogP 4.82, HBA 6, HBD 0, PSA 64.8, QED 0.46