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Compound Detail

CHEMBL5749280

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O=C1OCCOc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc1c3n2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5749280
Phase Preclinical
Structure Type MOL
InChI Key NCZKBNXMSRBQNT-CQSZACIVSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
2.15
ALogP
8
HBA
0
HBD
81.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16FN5O3
MW 369.36
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.98

Activity Summary

IC50 11 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 8.12 7.5375 7.6 8
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.26 7.26 55.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase ROS IC50 = 7.6 nM 8.12 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 7.6 nM 8.12 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 28.9 nM 7.54 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 28.9 nM 7.54 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 30.3 nM 7.52 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 30.3 nM 7.52 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
High affinity nerve growth factor receptor IC50 = 55.0 nM 7.26 TrkA Elisa Enzyme Assay: An enzyme-linked immunosorbant assay (ELISA) was used t... -
High affinity nerve growth factor receptor IC50 = 55.0 nM 7.26 ELISA Assay: An enzyme-linked immunosorbant assay (ELISA) was used to assess Trk... -
High affinity nerve growth factor receptor IC50 = 55.0 nM 7.26 ELISA Assay: An enzyme-linked immunosorbant assay (ELISA) was used to assess Trk... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 107.0 nM 6.97 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 107.0 nM 6.97 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -

Data from ChEMBL 36 via Core Engine