lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-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 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROS1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-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 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-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 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-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 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-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 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-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 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-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 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-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 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-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 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-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 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-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 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: QKPLUKMJEKRAJD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of CKIT
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.44, ALogP 4.43, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: LEQAKWQJCITZNK-AXHKHJLKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.63, ALogP 0.75, HBA 11, HBD 5, PSA 164.01, QED 0.3
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-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 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-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 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-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 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-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 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-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 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-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 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54756
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54756
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-N
Target: Glycine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P41250
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-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 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-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 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Ephrin type-A receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15375
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Ephrin type-A receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15375
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04899
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-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 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 1296 nM (pChEMBL 5.889999866485596)
Descriptors: MW 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-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 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-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 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: JVHXJTBJCFBINQ-ADAARDCZSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.88, ALogP 1.84, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-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 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-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 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1
InChIKey: LTEJRLHKIYCEOX-OCCSQVGLSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 3.42, HBA 8, HBD 2, PSA 116.76, QED 0.42
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-N
Target: GTP-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZE4
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29