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Compound Detail

CHEMBL5955798

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CN1Cc2c(ccc(F)c2Cl)OCCNC(=O)c2cnn3ccc1nc23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5955798
Phase Preclinical
Structure Type MOL
InChI Key SRWSLWJKGRZRMC-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

375.8
MW (Da)
2.28
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 C17H15ClFN5O2
MW 375.79
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.07

Activity Summary

Kd 8 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 Kd 9.64 9.64 0.2 2
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 Kd 8.33 8.33 4.7 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 Kd 7.57 7.57 27.0 2
ALK tyrosine kinase receptor
CHEMBL4247
 Kd 6.75 6.75 180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor Kd = 0.23 nM 9.64 Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t... -
High affinity nerve growth factor receptor Kd = 0.23 nM 9.64 Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t... -
Proto-oncogene tyrosine-protein kinase ROS Kd = 4.7 nM 8.33 Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t... -
Proto-oncogene tyrosine-protein kinase ROS Kd = 4.7 nM 8.33 Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t... -
Tyrosine-protein kinase JAK2 Kd = 27.0 nM 7.57 Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t... -
Tyrosine-protein kinase JAK2 Kd = 27.0 nM 7.57 Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t... -
ALK tyrosine kinase receptor Kd = 180.0 nM 6.75 Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t... -
ALK tyrosine kinase receptor Kd = 180.0 nM 6.75 Kinase Binding Assays: Kinase binding assays were performed at DiscoveRx using t... -

Data from ChEMBL 36 via Core Engine