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Compound Detail

CHEMBL5750604

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O=C1NC[C@@H](O)COc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc1c3n2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5750604
Phase Preclinical
Structure Type MOL
InChI Key JTLQSWMRBFBYEA-IUODEOHRSA-N
2
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
1.09
ALogP
8
HBA
2
HBD
104.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19FN6O3
MW 398.40
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.60

Activity Summary

IC50 14 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 9.22 8.4525 0.6 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 = 0.6 nM 9.22 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 0.6 nM 9.22 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 2.9 nM 8.54 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 2.9 nM 8.54 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 3.1 nM 8.51 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 3.1 nM 8.51 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 29.2 nM 7.54 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 29.2 nM 7.54 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