Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5093999

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2CCCCN2c2ccn3ncc1c3n2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5093999
Phase Preclinical
Structure Type MOL
InChI Key WUOOWFKJQHKXHK-MRXNPFEDSA-N
5
Targets
10
Activities
1
Assay Types
8
PK Parameters
6
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
2.65
ALogP
7
HBA
1
HBD
84.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21FN6O2
MW 408.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.85

Activity Summary

IC50 10 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 9.7 9.7 0.2 1
NT-3 growth factor receptor
CHEMBL5608
 IC50 9.7 9.7 0.2 1
BaF3
CHEMBL614524
 IC50 9.7 8.81 0.2 4
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.15 8.7733 0.7 3
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.73 7.73 18.5 1

Pharmacokinetic Data

Parameter Value Units Species
CL 242.0 mL.min-1.kg-1 Homo sapiens
CL 980.0 mL.min-1.kg-1 Rattus norvegicus
CL 1010.0 mL.min-1.kg-1 Mus musculus
CL 268.0 mL.min-1.kg-1 Canis lupus familiaris
Fu 0.02 - Homo sapiens
Fu 0.02 - Rattus norvegicus
Fu 0.02 - Mus musculus
Fu 0.03 - Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NT-3 growth factor receptor IC50 = 0.2 nM 9.7 Inhibition of TrKC (unknown origin) incubated for 120 mins in presence of 33P-AT... 34253025
Proto-oncogene tyrosine-protein kinase ROS IC50 = 0.2 nM 9.7 Inhibition of ROS1 (unknown origin) incubated for 120 mins in presence of 33P-AT... 34253025
BaF3 IC50 = 0.2 nM 9.7 Cytotoxicity against mouse BaF3 cells transfected with TrKA assessed as reductio... 34253025
BaF3 IC50 = 0.4 nM 9.4 Cytotoxicity against mouse BaF3 cells transfected with TrKA G595R mutant assesse... 34253025
High affinity nerve growth factor receptor IC50 = 0.7 nM 9.15 Inhibition of TrKA G667C mutant (unknown origin) incubated for 120 mins in prese... 34253025
High affinity nerve growth factor receptor IC50 = 2.1 nM 8.68 Inhibition of TrKA G595R mutant (unknown origin) incubated for 120 mins in prese... 34253025
High affinity nerve growth factor receptor IC50 = 3.2 nM 8.49 Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-AT... 34253025
BaF3 IC50 = 5.8 nM 8.24 Cytotoxicity against mouse BaF3 cells transfected with TrKA G623R mutant assesse... 34253025
BaF3 IC50 = 12.6 nM 7.9 Cytotoxicity against mouse BaF3 cells transfected with SLC34A2-Ros1 assessed as ... 34253025
ALK tyrosine kinase receptor IC50 = 18.5 nM 7.73 Inhibition of ALK (unknown origin) incubated for 120 mins in presence of 33P-ATP 34253025

Literature References

PubMed DOI Target Context # Activities
34253025 10.1021/acs.jmedchem.1c00712 ADMET 10
34253025 10.1021/acs.jmedchem.1c00712 BaF3 4
34253025 10.1021/acs.jmedchem.1c00712 High affinity nerve growth factor receptor 3
34253025 10.1021/acs.jmedchem.1c00712 NT-3 growth factor receptor 1
34253025 10.1021/acs.jmedchem.1c00712 ALK tyrosine kinase receptor 1
34253025 10.1021/acs.jmedchem.1c00712 Proto-oncogene tyrosine-protein kinase ROS 1

Data from ChEMBL 36 via Core Engine