lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCG
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK3
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK4
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MELK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK3
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PKN2
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2B
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK22B
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACVR1
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCI
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2D
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SLK
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DCAMKL1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1D
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRA
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK7
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): C(=N/Nc1ccccc1)\c1c[nH]c2ccccc12
InChIKey: LADNGZSBOPPVGS-GZTJUZNOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 235.29, ALogP 3.61, HBA 2, HBD 2, PSA 40.18, QED 0.53
Compound (SMILES): C=C1C(=O)[C@]23C[C@H]1CCC2[C@@]1(C)C(C[C@@H]3O)[C@](C)(C(=O)OC)CC[C@@H]1O
InChIKey: QRZRYFAMPKMZQR-LPQNVRAQSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  24182 nM (pChEMBL 4.617000102996826)
Descriptors: MW 362.47, ALogP 2.25, HBA 5, HBD 2, PSA 83.83, QED 0.55
Compound (SMILES): CCCCCCCCC(=O)c1c(OC)oc(C=O)cc1=O
InChIKey: YTVPBUCDNKECDB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 294.35, ALogP 3.39, HBA 5, HBD 0, PSA 73.58, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3ccccc3O)CC2)cc1
InChIKey: QVOXSSQWMSSPIE-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94106 nM (pChEMBL 4.026000022888184)
Descriptors: MW 417.49, ALogP 1.56, HBA 5, HBD 3, PSA 115.81, QED 0.65
Compound (SMILES): CCCCN(CCCC)CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O
InChIKey: FNUJHWQAKMRWLX-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15590.93 nM (pChEMBL 4.807000160217285)
Descriptors: MW 532.75, ALogP 4.12, HBA 6, HBD 1, PSA 91.72, QED 0.42
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(C#N)cc2F)CC1
InChIKey: IKIKGERLRKUTQW-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  12930 nM (pChEMBL 4.888000011444092)
Descriptors: MW 394.45, ALogP 3.25, HBA 4, HBD 1, PSA 76.44, QED 0.86
Compound (SMILES): CC(O)(c1cccc(F)c1)c1nc(/C=C/c2ccccc2)cs1
InChIKey: MWMWVWAYVBIXSC-ZHACJKMWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69493 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 325.41, ALogP 4.71, HBA 3, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc3c(c2)c(=O)n(C)n3-c2ccc(C(C)(C)C)cc2)c1
InChIKey: HGTGQIKAAQMYIY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 443.55, ALogP 4.82, HBA 5, HBD 1, PSA 65.26, QED 0.48
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: BAHNEOONBORWPS-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  1012 nM (pChEMBL 5.994999885559082)
Descriptors: MW 357.36, ALogP 2.65, HBA 6, HBD 1, PSA 83.09, QED 0.8
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: BFZJPVWFQIIYAY-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.5, ALogP 1.81, HBA 5, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): Cc1cccc(-c2nc(/C=C/c3ccccc3)no2)c1
InChIKey: GAOVNGDAHZXQAN-ZHACJKMWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): OCCOCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(C(F)(F)F)ccc21
InChIKey: YADFLQQZONOULV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7568 nM (pChEMBL 5.119999885559082)
Descriptors: MW 520.55, ALogP 5.67, HBA 7, HBD 1, PSA 63.41, QED 0.24
Compound (SMILES): Brc1cccc(-c2nc3ccc(Br)cn3c2Cc2ccsc2)c1
InChIKey: RRTOBDINYBZSJA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.18, ALogP 6.18, HBA 3, HBD 0, PSA 17.3, QED 0.37
Compound (SMILES): COc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1
InChIKey: BLCWNIGSFBOPQU-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  5080 nM (pChEMBL 5.294000148773193)
Descriptors: MW 267.28, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccc(C)cc1
InChIKey: DZQAKRWPHLXVSK-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 441.55, ALogP 6.82, HBA 4, HBD 1, PSA 55.4, QED 0.33
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCc1c[nH]c2ccccc12
InChIKey: XNEBNWCQASTBNC-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  5362 nM (pChEMBL 5.270999908447266)
Descriptors: MW 368.44, ALogP 2.08, HBA 3, HBD 3, PSA 94.3, QED 0.71
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3cccc(F)c3)ccc12
InChIKey: KBOOKDQRFNJQTK-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 12120 nM (pChEMBL 4.920000076293945)
Descriptors: MW 356.35, ALogP 3.84, HBA 4, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): NC(=O)C1C(=O)c2ccccc2C1(C[N+](=O)[O-])c1ccccc1
InChIKey: WLXQWHPNVGRJGU-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 38090 nM (pChEMBL 4.420000076293945)
Descriptors: MW 310.31, ALogP 1.55, HBA 4, HBD 1, PSA 103.3, QED 0.53
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: WIOHKAIFEKLTCA-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  5900 nM (pChEMBL 5.229000091552734)
Descriptors: MW 507.43, ALogP 3.76, HBA 4, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1OC
InChIKey: FGGWWVOWFBBAQS-FYWRMAATSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 398.46, ALogP 4.63, HBA 5, HBD 0, PSA 53.35, QED 0.48
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)COc1ccccc1.O=C(O)C(F)(F)F
InChIKey: XSMWAUOXTACHBQ-LMOVPXPDSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 408.5, ALogP 2.55, HBA 5, HBD 2, PSA 79.36, QED 0.63
Compound (SMILES): CCCCN1CC(=O)N2[C@@H]3c4cc(Br)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O
InChIKey: QROJOVPXRBNNRL-CIVUBGFFSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 479.37, ALogP 2.92, HBA 5, HBD 0, PSA 76.15, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: DSYKGVBDZZCIRI-OVCLIPMQSA-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 346.32, ALogP 1.37, HBA 7, HBD 2, PSA 134.26, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: XYRNLLGNQMROIT-BUVRLJJBSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 403.51, ALogP 4.54, HBA 5, HBD 1, PSA 63.46, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)COc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1
InChIKey: ZVWILPCRIMDKEQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12200 nM (pChEMBL 4.914000034332275)
Descriptors: MW 397.25, ALogP 4.29, HBA 3, HBD 1, PSA 47.56, QED 0.61
Compound (SMILES): C(=Cc1cnc2ccccc2n1)c1ccc2c(c1)OCO2
InChIKey: LGIOSNXCCIPHHL-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 6124 nM (pChEMBL 5.210000038146973)
Descriptors: MW 276.3, ALogP 3.53, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)C1CC2CCC1C2
InChIKey: KPTCFZBEMVTSKM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-SAR analysis for compounds that activate KCNQ2 potassium channels on automated patch clamp. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287, AID493038]
Measurement: EC50  600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 265.36, ALogP 4.21, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIKey: RMQRHTAARSAOHF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 < 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): NC(CSC1(c2ccc(Cl)cc2)c2ccccc2-c2ccccc21)C(=O)O
InChIKey: BZRSNJXOHYRQSB-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 395.91, ALogP 4.76, HBA 3, HBD 2, PSA 63.32, QED 0.65
Compound (SMILES): Clc1ccc(CNc2ccnc(-c3ccc4[nH]ncc4c3)n2)cc1Cl
InChIKey: ZYPJRFNOUPSZFL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7.84 nM (pChEMBL 8.109999656677246)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1
InChIKey: LQZSHPITKSPDLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to biotinylated Avi-tagged TNKS1
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.47, ALogP 3.94, HBA 9, HBD 0, PSA 88.09, QED 0.42
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(NN=C3C(=O)NC(=S)NC3=O)c2)cc1Br
InChIKey: YQZRXEPQAYAWMK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  44110 nM (pChEMBL 4.355000019073486)
Descriptors: MW 560.84, ALogP 2.6, HBA 8, HBD 4, PSA 137.99, QED 0.3
Compound (SMILES): CC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: HIETVJGSEHYEQO-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 411.41, ALogP 2.81, HBA 7, HBD 3, PSA 130.61, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(C=NN2CCOCC2)s1
InChIKey: DZATWMZTHMRCOI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 241.27, ALogP 1.32, HBA 6, HBD 0, PSA 67.97, QED 0.45
Compound (SMILES): Cc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1
InChIKey: GSLUEEWCAUTOBV-NNMXDRDESA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 = 23910 nM (pChEMBL 4.619999885559082)
Descriptors: MW 493.63, ALogP 1.43, HBA 8, HBD 1, PSA 117.86, QED 0.65
Compound (SMILES): CCOC(=O)/C=C1\CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccccc21
InChIKey: RYQDPHUGUGSNLQ-FOWTUZBSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69534 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 387.46, ALogP 2.85, HBA 5, HBD 0, PSA 72.91, QED 0.58
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(Cl)cc2)(c2ccccc2)N1
InChIKey: LUDKHCBYFRDZCK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 = 3672 nM (pChEMBL 5.429999828338623)
Descriptors: MW 300.75, ALogP 2.62, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Cn1nnc2cc(C(=O)Nc3cccnc3)ccc21
InChIKey: QIBCELFJPQOCAT-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 253.26, ALogP 1.62, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): Fc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: PONWCOIADALMOV-IZZDOVSWSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 266.27, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): O=C(OCCOCn1cc(Br)c(=O)[nH]c1=O)c1ccccc1
InChIKey: OWBKKRAZXRPURV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.17, ALogP 1.13, HBA 6, HBD 1, PSA 90.39, QED 0.61
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: ZAPOLWKWHTVJKA-XSFVSMFZSA-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 = 21556 nM (pChEMBL 4.670000076293945)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): Cc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(=S)Nc4ccccc4)CC3)=C(O)C2)cc1
InChIKey: BAMHBOFMOXNRMS-TURZUDJPSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 476.65, ALogP 4.34, HBA 5, HBD 2, PSA 68.17, QED 0.48
Compound (SMILES): COc1cccc(-c2cnc3c(NC=O)cc(-c4ccc(OC)cc4OC)cn23)c1
InChIKey: SDIPCXFAOKSWQS-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 403.44, ALogP 4.26, HBA 6, HBD 1, PSA 74.09, QED 0.47
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: VDANGQOCOBTKTG-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 358.4, ALogP 3.41, HBA 6, HBD 1, PSA 86.09, QED 0.78
Compound (SMILES): CC1(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc21
InChIKey: IOFPDBAIJLRZND-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 482.52, ALogP 4.65, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1Nc1ccccc1
InChIKey: DUSJLWDUCYEPPH-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 51490 nM (pChEMBL 4.289999961853027)
Descriptors: MW 252.27, ALogP 2.24, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC1CNCc2c1oc1ccccc21.Cl
InChIKey: CCFVGHIGVJWVRE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 133.06 nM (pChEMBL 6.880000114440918)
Descriptors: MW 187.24, ALogP 2.64, HBA 2, HBD 1, PSA 25.17, QED 0.69
Compound (SMILES): NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl
InChIKey: WFSIMDXRURSONJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 231.9, ALogP 2.69, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): CCn1c(=O)c(=O)n(CC)c2cc(S(=O)(=O)Nc3cc(C)ccc3C)ccc21
InChIKey: NNELCSLDFVVTBE-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  13640 nM (pChEMBL 4.864999771118164)
Descriptors: MW 401.49, ALogP 2.62, HBA 6, HBD 1, PSA 90.17, QED 0.67
Compound (SMILES): CC1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C.O=C(O)/C=C/C(=O)O
InChIKey: JJBZYGQNBCNTQB-JCZOAZEHSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92354 nM (pChEMBL 4.034999847412109)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: GWTJPQWQEBUCJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 352.84, ALogP 1.89, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)cn2c(-c3ccc(F)cc3)cnc12
InChIKey: GMVQYWCZXCFAPI-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91180 nM (pChEMBL 4.039999961853027)
Descriptors: MW 443.53, ALogP 4.52, HBA 5, HBD 1, PSA 52.88, QED 0.5
Compound (SMILES): O=C(c1ccoc1)N1CCN(c2cc(-c3cccnc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: SCHSUORMQLNLOX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  970 nM (pChEMBL 6.013000011444092)
Descriptors: MW 484.95, ALogP 4.67, HBA 7, HBD 0, PSA 79.77, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(=O)N1CCC(C)CC1
InChIKey: JFCCKXJYEFCXHV-LVZFUZTISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.51, ALogP 2.52, HBA 8, HBD 1, PSA 114.73, QED 0.48
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1Cl
InChIKey: QUVOIUNTHBKFTD-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 325.8, ALogP 5.14, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(C)c1
InChIKey: CZKRYECEOUCFGM-RDRPBHBLSA-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 592.7, ALogP 5.42, HBA 10, HBD 2, PSA 139.06, QED 0.15
Compound (SMILES): COc1ccc2ncccc2c1Cc1c(OC)ccc2ncccc12.O=S(=O)(O)O
InChIKey: WQEMHDJMFOQPIV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 330.39, ALogP 4.39, HBA 4, HBD 0, PSA 44.24, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)c1sc2nc(C)cc(C)c2c1N
InChIKey: QQBGCPDJJLOYKT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
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 OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92526 nM (pChEMBL 4.033999919891357)
Descriptors: MW 327.41, ALogP 3.76, HBA 5, HBD 2, PSA 77.24, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc2c(c1)Cc1c-2cc(Br)c(N)c1Br
InChIKey: NXALXYQPYBYBCH-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.08, ALogP 4.32, HBA 2, HBD 2, PSA 55.12, QED 0.6
Compound (SMILES): C(=C/c1nc(-c2ccc(N3CCOCC3)cc2)no1)\c1ccccc1
InChIKey: ZSHBCRRCRXUAQI-IZZDOVSWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 333.39, ALogP 3.74, HBA 5, HBD 0, PSA 51.39, QED 0.73