lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: Binding constant for PRKG2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Binding constant for PRKR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding constant for PTK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Binding constant for PTK6 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Binding constant for RAF1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding constant for RET kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding constant for RET(M918T) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: Binding constant for FES kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Binding constant for FGFR1 kinase domain
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Binding constant for FGFR2 kinase domain
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Binding constant for FGFR3 kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Binding constant for FGFR3(G697C) kinase domain
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Binding constant for FGFR4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Binding constant for FGR kinase domain
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Binding constant for FLT1 kinase domain
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(D835H) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(D835Y) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding constant for RIPK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding constant for RIPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Binding constant for ROS1 kinase domain
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Binding constant for RPS6KA1(Kin.Dom.1 - N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Binding constant for RPS6KA1(Kin.Dom.2 - C-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Binding constant for RPS6KA2(Kin.Dom.1 - N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Binding constant for RPS6KA2(Kin.Dom.2 - C-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Binding constant for RPS6KA3(Kin.Dom.1 - N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Binding constant for RPS6KA4(Kin.Dom.1 - C-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Binding constant for RPS6KA4(Kin.Dom.2 - N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Binding constant for RPS6KA5(Kin.Dom.1 - C-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Binding constant for RPS6KA5(Kin.Dom.2 - N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-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 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK10
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP3K10
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-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 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-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 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-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 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-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 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-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 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-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 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-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 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-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 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1D
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition Assay: Inhibition of kinase activity of Mnk1 and Mnk2a was assessed with the same assay system, using pre-activated GST-Mnk1 or GST-Mnk2a, respectively. The kinase reaction contains 30 uM substrate peptide, 20 uM ATP, 60 nM ligand and one of either 25 nM pre-activated Mnk1 or 2.5 nM pre-activated Mnk2a. The reaction buffer conditions are 16 mM HEPES/KOH pH 7.4, 8 mM MgCl2, 0.4 mM DTT, 0.08% (w/v) bovine serum albumin (BSA, Sigma, Germany, cat. no. A3059), 0.008% (w/v) Pluronic F127 (Sigma, Germany, cat. no. P2443), 3% (v/v) DMSO (Applichem, Germany, cat. no. A3006). The kinase reaction is at 30 C. for 40 min. The kinase reaction is terminated by addition of 0.67 reaction volumes of 1 uM antibody in 20 mM HEPES/KOH pH 7.4, 50 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, Sigma, Germany, cat. no. E5134), 0.5 mM DTT, 0.05% (w/v) polyoxyethylene-sorbitan monolaureate (Tween 20, Sigma, Germany, cat. no. P7949).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3cc(Cl)ccc3o2)cc1
InChIKey: QYECCZCSDWPTIU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 322.77, ALogP 3.59, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): N[C@H](COc1cnc2ccc(-c3ccncc3)cc2c1)Cc1c[nH]c2ccccc12
InChIKey: JQSKWGALHLCBQA-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.48, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): N[C@H](COc1cnc2ccc(-c3cccnc3)cc2c1)Cc1c[nH]c2ccccc12
InChIKey: QNDBBJQBTYMVSL-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.48, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): COc1cc(-c2cnccc2OC)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1
InChIKey: ZQBRCVAWKXASLB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 480.33, ALogP 5.01, HBA 7, HBD 1, PSA 103.55, QED 0.41
Compound (SMILES): COc1cc(-c2cccc(O)c2)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1
InChIKey: VWDORUMWSDVIEQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 465.31, ALogP 5.32, HBA 6, HBD 2, PSA 101.66, QED 0.41
Compound (SMILES): Cn1c(-c2ccc(Oc3ccccc3)cc2)nc2cc(C(N)=O)ccc21
InChIKey: TYCSXIRSWAOGJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of chk2 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 4.13, HBA 4, HBD 1, PSA 70.14, QED 0.61
Compound (SMILES): Cn1c(-c2ccc(Oc3ccccc3)cc2)nc2ccc(C(N)=O)cc21
InChIKey: KALQUSBHDLYSJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of chk2 kinase
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 343.39, ALogP 4.13, HBA 4, HBD 1, PSA 70.14, QED 0.61
Compound (SMILES): CNCc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: IUCPGZLVLKJARS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 524.48, ALogP 5.39, HBA 7, HBD 3, PSA 111, QED 0.26
Compound (SMILES): O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1c(Cl)cccc1Cl
InChIKey: AVAPGXNUGWMWQQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.64, ALogP 4.59, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): COc1cc(-c2ccc(O)cc2)c2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1
InChIKey: JQPBYVIEMVOUFU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 465.31, ALogP 5.32, HBA 6, HBD 2, PSA 101.66, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(SC2=C(C(C)C)C(=O)C(=O)c3c2ccc2c3CCCC2(C)C)cc1
InChIKey: FCEPCEYXXOGTDK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.6, ALogP 6.18, HBA 4, HBD 1, PSA 63.24, QED 0.57
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(CN)ccc4O)c3O)nc2c1
InChIKey: TYHGJVDXHMXVKT-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 489.49, ALogP 2.69, HBA 7, HBD 8, PSA 219.63, QED 0.13
Compound (SMILES): NC(=O)Cc1cccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)c1
InChIKey: BYVKRXCDVCJRAQ-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 400.48, ALogP 3.21, HBA 4, HBD 3, PSA 107.02, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc1
InChIKey: ZDDCPXDMNGMWAB-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 400.48, ALogP 4.14, HBA 4, HBD 3, PSA 93.03, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(CNC(N)=O)ccc4O)c3O)nc2c1
InChIKey: JCBJULMYEXYZRC-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 532.51, ALogP 2.4, HBA 7, HBD 9, PSA 248.73, QED 0.11
Compound (SMILES): COc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1
InChIKey: BLVUILRZDGFJPZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 436.46, ALogP 2.92, HBA 7, HBD 1, PSA 90.24, QED 0.66
Compound (SMILES): NCc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: NWOIJOGPQKSUCO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 510.45, ALogP 5.13, HBA 7, HBD 3, PSA 124.99, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)c1
InChIKey: GJOXZVUGAHXZAU-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 12030 nM (pChEMBL 4.920000076293945)
Descriptors: MW 400.48, ALogP 4.14, HBA 4, HBD 3, PSA 93.03, QED 0.43
Compound (SMILES): N[C@H](COc1cncc(-c2cccc(Nc3nccs3)c2)c1)Cc1c[nH]c2ccccc12
InChIKey: COKYCKQSSRUIDM-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 441.56, ALogP 5.38, HBA 6, HBD 3, PSA 88.85, QED 0.3
Compound (SMILES): CN(Cc1ccccc1)Cc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: WECSIKINZAPKNB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.64, ALogP 3.96, HBA 8, HBD 3, PSA 127.23, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CN3Cc4ccccc4C3)cc2)cc1
InChIKey: CRPMXOODLGSTAC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 500.63, ALogP 3.84, HBA 8, HBD 3, PSA 127.23, QED 0.35
Compound (SMILES): Nc1ccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1cccc(Cl)c1
InChIKey: JMSLHIHVUFAAJQ-QHCPKHFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 497, ALogP 5.65, HBA 5, HBD 3, PSA 107.02, QED 0.19
Compound (SMILES): NC(=O)c1cccc2c(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cccc12
InChIKey: YWAMNVZBVJIQMD-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 436.52, ALogP 4.43, HBA 4, HBD 3, PSA 107.02, QED 0.35
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: KONCIIZNJKUWBM-IBGZPJMESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu calpain in porcine erythrocyte
Measurement: Ki = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 324.42, ALogP 3.42, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCc1nc(N)nc(Nc2ccccc2)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: IBOOHESQNJBGPU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 473.6, ALogP 5.05, HBA 7, HBD 3, PSA 110, QED 0.33
Compound (SMILES): CCc1nc(N)nc(NCc2ccccc2)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: KMLUWVPGJPHDFB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 487.63, ALogP 4.92, HBA 7, HBD 3, PSA 110, QED 0.31
Compound (SMILES): CN(C)Cc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: RYELYIZUUZHFFJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 426.55, ALogP 2.39, HBA 8, HBD 3, PSA 127.23, QED 0.53
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)CI
InChIKey: PQFPUMUNFLHBGN-RASRKNKNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the absence of UV irradiation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 569.57, ALogP 7.46, HBA 3, HBD 2, PSA 66.4, QED 0.07
Compound (SMILES): CCc1nc(N)nc(N2CCOCC2)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: NBVDDNWUTHICGY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 467.6, ALogP 3.14, HBA 8, HBD 2, PSA 110.44, QED 0.55
Compound (SMILES): Cc1cc(OCc2cccc(Cl)c2)nc(-n2c(C)ccc2C)c1
InChIKey: JMKPCWIZLCCRKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 326.83, ALogP 5.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): Cc1cc(N(C)C(=O)C(F)(F)F)cc(OCc2cccc(Cl)c2)n1
InChIKey: OGMQHYBYMHHQNS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.75, ALogP 4.15, HBA 3, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)c(F)c1
InChIKey: MMZOMTNDPGKUIA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 399.32, ALogP 5.57, HBA 3, HBD 0, PSA 38.67, QED 0.42
Compound (SMILES): Fc1ccc(-c2cnnc(-c3c(F)cccc3F)c2)cc1-c1ncccc1F
InChIKey: LCDOZBPYZHDFGO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 381.33, ALogP 5.43, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): NC(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: CIHCCQUBCUJHPM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 346.43, ALogP 4.51, HBA 3, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(CCC(N)=O)cc1
InChIKey: XMDBJCOEZHTTIU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.47, ALogP 5.17, HBA 4, HBD 2, PSA 68.01, QED 0.56
Compound (SMILES): CC(C)(C)[C@H](O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
InChIKey: XKFYPIKUIRIHMW-VQTJNVASSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 387.43, ALogP 4.04, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
InChIKey: KFCPOTABOSFYOA-SFHVURJKSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 344.36, ALogP 3.79, HBA 2, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): O=C(O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIKey: PLORMMYDFRWDDE-GMAHTHKFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 508.59, ALogP 4.74, HBA 6, HBD 3, PSA 107.7, QED 0.36
Compound (SMILES): NC(=O)c1ccc2oc(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: UHQZRQPYJBYNGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of chk2 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 4.39, HBA 4, HBD 1, PSA 78.35, QED 0.6
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(O)cc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: OUPQTELARLPZBM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 453.51, ALogP 3.26, HBA 7, HBD 1, PSA 74.49, QED 0.68
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@H]2C[C@@H]2C(=O)NC2CCNC2)cc1
InChIKey: KAZCVKAOXNOPOL-PDQYLBCOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 500.59, ALogP 5.33, HBA 5, HBD 3, PSA 66.05, QED 0.41
Compound (SMILES): CN(CCO)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
InChIKey: CHZRIUCQCGDOGQ-IBGZPJMESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 374.39, ALogP 3.15, HBA 3, HBD 2, PSA 64.01, QED 0.86
Compound (SMILES): CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1)C1CCNCC1
InChIKey: XYUMIRJLHXWAGA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 413.47, ALogP 3.91, HBA 3, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): NC(=O)c1ccc2nc(-c3ccc(Oc4ccccc4)cc3)oc2c1
InChIKey: AEWSQSIRJGFZGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of chk2 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 4.39, HBA 4, HBD 1, PSA 78.35, QED 0.6
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(Oc4ccc(Cl)cc4)cc3)[nH]c2c1
InChIKey: VJRMJLPRFKLYTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of chk2 kinase
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.8, ALogP 5.98, HBA 2, HBD 2, PSA 62.32, QED 0.47
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(C(F)(F)F)nc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: KRGUVGVAIPSTCB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 506.5, ALogP 3.97, HBA 7, HBD 0, PSA 67.15, QED 0.44
Compound (SMILES): Cc1cccc(=O)n1CCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIKey: ZHMQRCVCUPPSNG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.54, ALogP 3.87, HBA 6, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2c(C(=O)O)cc3ccccc32)cc1
InChIKey: JTBOONMBNMSTCO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha activity assessed by A23187-induced arachidonic acid release in human platelet
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.54, ALogP 5.89, HBA 4, HBD 1, PSA 68.53, QED 0.35
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)O)c3ccccc32)cc1
InChIKey: ZANBVDATZXNQDD-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 from human platelets by RP-HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.54, ALogP 5.89, HBA 4, HBD 1, PSA 68.53, QED 0.35
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccc(Oc4ccccc4)cc3)nn2c1
InChIKey: QRFUHRURTLKCEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of chk2 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.35, ALogP 3.29, HBA 5, HBD 1, PSA 82.51, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)NCCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIKey: RRNLVYSLHABLSU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.57, ALogP 3.79, HBA 5, HBD 2, PSA 73.39, QED 0.63
Compound (SMILES): CC(C)(C)CNC(=O)NCCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIKey: PCPMHRDGGJEPAZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 472.6, ALogP 4.04, HBA 5, HBD 2, PSA 73.39, QED 0.59
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C1(C)C(=O)N(C)c2ccccc21
InChIKey: GCGBTQJHRQVAMC-RSBXMEAJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 551.68, ALogP 3.3, HBA 7, HBD 2, PSA 100.57, QED 0.47
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3c(C(=O)O)cccc32)cc1
InChIKey: ZKJOGORZMFGJAI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.54, ALogP 5.89, HBA 4, HBD 1, PSA 68.53, QED 0.35
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CCC1CCC(O)CCc1ccccc1
InChIKey: ZGLFHZRPCUXQIP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 375.51, ALogP 3.79, HBA 3, HBD 2, PSA 77.84, QED 0.51
Compound (SMILES): NC(=O)c1c[nH]c2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc-2c1
InChIKey: DQGJKGUVZQQWDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of chk2 kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.79, ALogP 4.12, HBA 4, HBD 2, PSA 93.89, QED 0.57
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2n1
InChIKey: JKCDNKQAKWXQNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of chk2 kinase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 364.79, ALogP 4.17, HBA 4, HBD 2, PSA 93.89, QED 0.57
Compound (SMILES): C[N+](C)(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1.[Br-]
InChIKey: KEONAFNAXPUEHY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 553.54, ALogP 5.88, HBA 6, HBD 2, PSA 98.97, QED 0.2
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C=O)ccc32)cc1
InChIKey: SPULLVSMHOMOCO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human isolated cPLA2-alpha by vesicle assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 405.54, ALogP 6, HBA 4, HBD 0, PSA 48.3, QED 0.26
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(N)=O)ccc32)cc1
InChIKey: YZCYTZMIWDBOHZ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human isolated cPLA2-alpha by vesicle assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.55, ALogP 5.29, HBA 4, HBD 1, PSA 74.32, QED 0.38
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(NC(N)=O)ccc4O)c3O)nc2c1
InChIKey: JHBQOFJNFFBKHW-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 518.49, ALogP 2.73, HBA 7, HBD 9, PSA 248.73, QED 0.09
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)OC)c3cc(C(=O)O)ccc32)cc1
InChIKey: HISKNFWMNKKLHK-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human isolated cPLA2-alpha by vesicle assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 479.57, ALogP 5.68, HBA 6, HBD 1, PSA 94.83, QED 0.24
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CCC1CCC(O)Cc1cccc(Cl)c1
InChIKey: NGRWIKNLASBEQP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 395.93, ALogP 4.05, HBA 3, HBD 2, PSA 77.84, QED 0.52
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCC1
InChIKey: GWCTUYUNVJTNJR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA polymerase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 426.52, ALogP 6.49, HBA 4, HBD 1, PSA 64.35, QED 0.38