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Compound Detail

CHEMBL5937561

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O=C1NC[C@H](O)COc2ccc(F)cc2C2CC(F)(F)CN2c2ccn3ncc1c3n2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5937561
Phase Preclinical
Structure Type MOL
InChI Key RQZIXOOARXBNHW-SFVWDYPZSA-N
2
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
1.94
ALogP
7
HBA
2
HBD
92.0
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 C20H18F3N5O3
MW 433.39
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.44

Activity Summary

IC50 13 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 8.34 7.8175 4.6 8
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.26 6.756 55.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase ROS IC50 = 4.6 nM 8.34 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 4.6 nM 8.34 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 6.1 nM 8.21 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 6.1 nM 8.21 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 16.8 nM 7.78 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 16.8 nM 7.78 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 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 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 Binding Assay: The ability of a compound to bind to TrkA was measured by Invitro... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 114.0 nM 6.94 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 114.0 nM 6.94 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
High affinity nerve growth factor receptor IC50 = 1000.0 nM 6.0 Binding Assay: The ability of a compound to bind to TrkA was measured by Invitro... -
High affinity nerve growth factor receptor IC50 = 1000.0 nM 6.0 Binding Assay: The ability of a compound to bind to TrkA was measured by Invitro... -

Data from ChEMBL 36 via Core Engine