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Compound Detail

CHEMBL5911587

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O=C1NCCCOc2ccc(F)cc2[C@H]2CCCN2c2ccn3ncc1c3n2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5911587
Phase Preclinical
Structure Type MOL
InChI Key IJKDASOGZQSXII-MRXNPFEDSA-N
2
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
2.72
ALogP
6
HBA
1
HBD
71.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20FN5O2
MW 381.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.08

Activity Summary

IC50 14 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 8.66 8.37 2.2 8
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.26 7.26 55.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase ROS IC50 = 2.2 nM 8.66 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 2.2 nM 8.66 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 2.5 nM 8.6 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 2.5 nM 8.6 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 2.8 nM 8.55 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 2.8 nM 8.55 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 21.6 nM 7.67 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 21.6 nM 7.67 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 TrkA Binding Assay: The ability of a compound to bind to TrkA was measured by In... -
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 Binding Assay: The ability of a compound to bind to TrkA was measured by Invitro... -
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 Binding Assay: The ability of a compound to bind to TrkA was measured by Invitro... -

Data from ChEMBL 36 via Core Engine