lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYK2
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FES
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BLK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AXL
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EGFR
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51957
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ITK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EEF2K
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: INSR
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MKNK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EPHA2
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FER
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-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 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK22D
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-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 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK6
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-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 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-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 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-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 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2B
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(-c3ccccc3F)cc2N1
InChIKey: KQAQQTRQYSXKHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonist activity at rat mGluR3 expressed in CHO cells assessed as inhibition of glutamate-induced GIRK current
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 397.41, ALogP 4.54, HBA 5, HBD 1, PSA 72.17, QED 0.55
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccccc2)[nH]1
InChIKey: IJGAWXDUIJWLTQ-MHZLTWQESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 500.64, ALogP 6.2, HBA 4, HBD 3, PSA 99.87, QED 0.19
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccs2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BZNOPGMFTTXDTR-KBJPRCPTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125]OXY from delta opioid receptor
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 500.57, ALogP 4.36, HBA 9, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc3ccccc3c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VSZVPOUGPMNWOP-OBPGEVGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 544.6, ALogP 5.45, HBA 8, HBD 0, PSA 109.11, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cc3ccccc3o2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LMEHDXHLTZLSLY-KJOAITKCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 534.56, ALogP 5.04, HBA 9, HBD 0, PSA 122.25, QED 0.33
Compound (SMILES): N[C@H](C(=O)O)[C@H]1CC(O)=NO1
InChIKey: NTHMUJMQOXQYBR-FONMRSAGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity at rat cloned mGluR2 expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: EC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 160.13, ALogP -0.94, HBA 4, HBD 3, PSA 105.14, QED 0.48
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 2346 nM (pChEMBL 5.630000114440918)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1CC(O)=NO1
InChIKey: NTHMUJMQOXQYBR-OKKQSCSOSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Activity at rat cloned iGluR6 expressed in human HEK293 cells by calcium imaging assay
Measurement: EC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 160.13, ALogP -0.94, HBA 4, HBD 3, PSA 105.14, QED 0.48
Compound (SMILES): CN1CCN(c2ccc3cc(Cl)ccc3n2)CC1
InChIKey: PKWXICSBZZLGCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5-HT3AR expressed in HEK293 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 261.76, ALogP 2.64, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3ncc(-c4ccccc4)[nH]3)c2c1
InChIKey: DBOGSXSBFWKDRX-SANMLTNESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 486.62, ALogP 5.81, HBA 4, HBD 3, PSA 99.87, QED 0.22
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc4ccc(Cl)cc4[nH]3)c2c1
InChIKey: AURHBCXEYHGOLZ-DEOSSOPVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 495.02, ALogP 5.95, HBA 4, HBD 3, PSA 99.87, QED 0.22
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)c(O)c1
InChIKey: ZTIPWOFLPVWZDX-WEVVVXLNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2
InChIKey: KJFSUONZDZKWIS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 384.36, ALogP 4.66, HBA 4, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)cc1[N+](=O)[O-])O[C@H](Cc1cc(O)c(O)cc1[N+](=O)[O-])C(=O)O
InChIKey: WDRVTCRFDNMCBL-XGBNDESESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using labelled U5A/U5B double stranded DNA substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.31, ALogP 1.58, HBA 11, HBD 5, PSA 230.8, QED 0.13
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(O)c1
InChIKey: SKTAHPCCLORHHM-XBXARRHUSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: AIYZBEMRHIYEJI-XAGHGKQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 539.54, ALogP 4.2, HBA 10, HBD 0, PSA 152.25, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc3ccccc23)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LAPLFXPIBCPRCH-OBPGEVGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 544.6, ALogP 5.45, HBA 8, HBD 0, PSA 109.11, QED 0.32
Compound (SMILES): CN1CCN(c2nc3cc(Cl)c(Cl)cc3[nH]c2=O)CC1
InChIKey: MFJVHWQDKIEBCM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at histamine H4 receptor (unknown origin) expressed in human U2OS cells increase in beta-arrestin2 recruitment after 2 hrs by luminescence assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 313.19, ALogP 1.98, HBA 4, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1cc(O)c(O)cc1[N+](=O)[O-])C(=O)O
InChIKey: ZCXHKIXFOKNDLD-WPTTZPOMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.32, ALogP 1.67, HBA 9, HBD 5, PSA 187.66, QED 0.15
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2[N+](=O)[O-])C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LSAYODHKWHLPMR-PIAZTOOQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 539.54, ALogP 4.2, HBA 10, HBD 0, PSA 152.25, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc([N+](=O)[O-])c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: HTUWKTCIVIWVHI-XAGHGKQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 539.54, ALogP 4.2, HBA 10, HBD 0, PSA 152.25, QED 0.23
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCC[C@@H]1CC(=O)O
InChIKey: VCZASWFGPQFOFT-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to CRTH2 receptor
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 463.91, ALogP 4.42, HBA 5, HBD 1, PSA 93.44, QED 0.57
Compound (SMILES): CCC1(CCCCN2CCN(c3ccccc3Cl)CC2)C(=O)Nc2ccccc21
InChIKey: DYRUNNNOQHQRLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membrane after 45 mins by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.98, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(OC)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QTJRSFJCMFHRFT-UTFYOTOKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 524.57, ALogP 4.3, HBA 9, HBD 0, PSA 118.34, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc(OC)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MWJDXNHLIAFHDP-UTFYOTOKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 524.57, ALogP 4.3, HBA 9, HBD 0, PSA 118.34, QED 0.42
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCC[C@H]1CC(=O)O
InChIKey: VCZASWFGPQFOFT-ZDUSSCGKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 7154 nM (pChEMBL 5.139999866485596)
Descriptors: MW 463.91, ALogP 4.42, HBA 5, HBD 1, PSA 93.44, QED 0.57
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)Nc2cc(F)ccc21
InChIKey: QFHWIGIQQPTXBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 429.97, ALogP 5.07, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): O=C1Nc2ccccc2C1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JAOXKCOCADFHNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 383.92, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): O=C1Nc2ccc(F)cc2C1CCCCN1CCN(c2ccccc2)CC1
InChIKey: IBBIDLLHDNJIPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 367.47, ALogP 3.85, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1
InChIKey: PSHLSUYKYJMBFH-RUDMXATFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 13510 nM (pChEMBL 4.869999885559082)
Descriptors: MW 288.73, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VHCNOYOSVSAAAS-CFMDGPSZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 524.57, ALogP 4.3, HBA 9, HBD 0, PSA 118.34, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(Br)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GVXCQIISMXZSBM-XAGHGKQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125]OXY from delta opioid receptor
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 573.44, ALogP 5.06, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc(Br)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JEUVXNKUNCWIES-XAGHGKQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125]OXY from kappa opioid receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 573.44, ALogP 5.06, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CCCC1
InChIKey: SNFNRLLKLGNUTL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.28, ALogP 3.97, HBA 5, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CC1
InChIKey: GVYKLTFFLMMUEN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 347.17, ALogP 3.33, HBA 4, HBD 2, PSA 83.81, QED 0.76
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CC1
InChIKey: OYEBWUJVTCQTJD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 364.23, ALogP 3.19, HBA 5, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
InChIKey: BELBBZDIHDAJOR-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.38, ALogP 3.11, HBA 5, HBD 2, PSA 83.83, QED 0.69