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Compound Detail

CHEMBL5080010

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O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2COCCN2c2ccn3ncc1c3n2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5080010
Phase Preclinical
Structure Type MOL
InChI Key UMZFBMAHLWQSBF-OAHLLOKOSA-N
8
Targets
15
Activities
1
Assay Types
24
PK Parameters
20
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
1.50
ALogP
8
HBA
1
HBD
93.9
PSA (Ų)
0.60
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 C20H19FN6O3
MW 410.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.97

Activity Summary

IC50 15 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NT-3 growth factor receptor
CHEMBL5608
 IC50 9.7 9.7 0.2 1
BaF3
CHEMBL614524
 IC50 9.22 8.6583 0.6 6
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 9.0 9.0 1.0 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.64 8.5733 2.3 3
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 6.74 6.74 182.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.89 4.89 13000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.74 4.74 18100.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.05 4.05 89000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1720.03 ng.hr.mL-1 Rattus norvegicus
AUC 4219.01 ng.hr.mL-1 Rattus norvegicus
AUC 4810.01 ng.hr.mL-1 Rattus norvegicus
AUC 13001.79 ng.hr.mL-1 Rattus norvegicus
CL 17.7 mL.min-1.kg-1 Homo sapiens
CL 28.8 mL.min-1.kg-1 Rattus norvegicus
CL 1504.0 mL.min-1.kg-1 Mus musculus
CL 10.7 mL.min-1.kg-1 Canis lupus familiaris
CL 19.3 mL.min-1.kg-1 Rattus norvegicus
CL 8.19 mL.min-1.kg-1 Rattus norvegicus
Cmax 6384.0 nM Rattus norvegicus
Cmax 6628.0 nM Rattus norvegicus
F 56.0 % Rattus norvegicus
F 61.9 % Rattus norvegicus
Fu 0.16 - Homo sapiens
Fu 0.12 - Rattus norvegicus
Fu 0.11 - Mus musculus
Fu 0.21 - Canis lupus familiaris
T1/2 0.872 hr Rattus norvegicus
T1/2 2.21 hr Rattus norvegicus
Tmax 0.667 hr Rattus norvegicus
Tmax 0.667 hr Rattus norvegicus
Vd 1.39 L.kg-1 Rattus norvegicus
Vd 1.46 L.kg-1 Rattus norvegicus

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
BaF3 IC50 = 0.6 nM 9.22 Cytotoxicity against mouse BaF3 cells transfected with TrKA assessed as reductio... 34253025
BaF3 IC50 = 0.8 nM 9.1 Cytotoxicity against mouse BaF3 cells transfected with TrKA G667A mutant assesse... 34253025
Proto-oncogene tyrosine-protein kinase ROS IC50 = 1.0 nM 9.0 Inhibition of ROS1 (unknown origin) incubated for 120 mins in presence of 33P-AT... 34253025
High affinity nerve growth factor receptor IC50 = 2.3 nM 8.64 Inhibition of TrKA G667C mutant (unknown origin) incubated for 120 mins in prese... 34253025
BaF3 IC50 = 2.3 nM 8.64 Cytotoxicity against mouse BaF3 cells transfected with SLC34A2-Ros1 assessed as ... 34253025
High affinity nerve growth factor receptor IC50 = 2.4 nM 8.62 Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-AT... 34253025
BaF3 IC50 = 2.7 nM 8.57 Cytotoxicity against mouse BaF3 cells transfected with TrKA G623R mutant assesse... 34253025
High affinity nerve growth factor receptor IC50 = 3.5 nM 8.46 Inhibition of TrKA G595R mutant (unknown origin) incubated for 120 mins in prese... 34253025
BaF3 IC50 = 4.9 nM 8.31 Cytotoxicity against mouse BaF3 cells transfected with TrKA F589L mutant assesse... 34253025
BaF3 IC50 = 7.7 nM 8.11 Cytotoxicity against mouse BaF3 cells transfected with TrKA G595R mutant assesse... 34253025
ALK tyrosine kinase receptor IC50 = 182.0 nM 6.74 Inhibition of ALK (unknown origin) incubated for 120 mins in presence of 33P-ATP 34253025
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 13000.0 nM 4.89 Inhibition of human ERG 34253025
Cytochrome P450 2C9 IC50 = 18100.0 nM 4.74 Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substr... 34253025
Cytochrome P450 2C19 IC50 = 89000.0 nM 4.05 Inhibition of CYP2C19 in human pooled liver microsomes using S-mephenytoin as su... 34253025

Literature References

PubMed DOI Target Context # Activities
34253025 10.1021/acs.jmedchem.1c00712 ADMET 32
34253025 10.1021/acs.jmedchem.1c00712 BaF3 10
34253025 10.1021/acs.jmedchem.1c00712 Hepatocyte growth factor receptor 6
34253025 10.1021/acs.jmedchem.1c00712 Mast/stem cell growth factor receptor Kit 5
34253025 10.1021/acs.jmedchem.1c00712 Epidermal growth factor receptor 4
34253025 10.1021/acs.jmedchem.1c00712 High affinity nerve growth factor receptor 4
34253025 10.1021/acs.jmedchem.1c00712 Platelet-derived growth factor receptor alpha 3
34253025 10.1021/acs.jmedchem.1c00712 Proto-oncogene tyrosine-protein kinase receptor Ret 3
34253025 10.1021/acs.jmedchem.1c00712 ALK tyrosine kinase receptor 2
34253025 10.1021/acs.jmedchem.1c00712 Proto-oncogene tyrosine-protein kinase Src 2
34253025 10.1021/acs.jmedchem.1c00712 Proto-oncogene tyrosine-protein kinase ROS 2
34253025 10.1021/acs.jmedchem.1c00712 NT-3 growth factor receptor 2
34253025 10.1021/acs.jmedchem.1c00712 Cytochrome P450 2C9 1
34253025 10.1021/acs.jmedchem.1c00712 Cytochrome P450 2C19 1
34253025 10.1021/acs.jmedchem.1c00712 Cytochrome P450 2D6 1
34253025 10.1021/acs.jmedchem.1c00712 Cytochrome P450 3A4 1
34253025 10.1021/acs.jmedchem.1c00712 Vascular endothelial growth factor receptor 2 1
34253025 10.1021/acs.jmedchem.1c00712 No relevant target 1
34253025 10.1021/acs.jmedchem.1c00712 Serine/threonine-protein kinase B-raf 1
34253025 10.1021/acs.jmedchem.1c00712 Serine/threonine-protein kinase A-Raf 1

Data from ChEMBL 36 via Core Engine