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Compound Detail

CHEMBL5904612

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O=C1NCCCOc2cccc(n2)[C@H]2CCCN2c2ccn3ncc1c3n2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5904612
Phase Preclinical
Structure Type MOL
InChI Key ZBXKQGMXXMNDQF-OAHLLOKOSA-N
2
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
1.98
ALogP
7
HBA
1
HBD
84.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N6O2
MW 364.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.74

Activity Summary

IC50 14 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 7.92 7.0375 11.9 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 = 11.9 nM 7.92 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 11.9 nM 7.92 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... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 67.0 nM 7.17 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 67.0 nM 7.17 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 80.3 nM 7.09 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 80.3 nM 7.09 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 1062.0 nM 5.97 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 1062.0 nM 5.97 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -

Data from ChEMBL 36 via Core Engine