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Compound Detail

CHEMBL5893788

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C[C@H]1CNC(=O)c2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)cn(c2=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5893788
Phase Preclinical
Structure Type MOL
InChI Key ZQTNTFAUQJEQHU-BLLLJJGKSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
1.75
ALogP
7
HBA
1
HBD
84.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21FN6O2
MW 396.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.87

Activity Summary

IC50 11 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.26 7.26 55.0 3
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 6.58 6.0575 260.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 260.0 nM 6.58 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 260.0 nM 6.58 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 589.0 nM 6.23 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 589.0 nM 6.23 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 779.0 nM 6.11 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 779.0 nM 6.11 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 4932.0 nM 5.31 Inhibition Kinase Assay: The potency of a compound inhibiting wild type and exem... -
Proto-oncogene tyrosine-protein kinase ROS IC50 = 4932.0 nM 5.31 HTRF Kinease-TK Assay: The potency of a compound inhibiting wild type and exempl... -

Data from ChEMBL 36 via Core Engine