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Compound Detail

CHEMBL5195375

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C[C@@H](Nc1ccn2ncc(-c3cnn(C4CCOCC4)c3)c2n1)c1cc(F)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5195375
Phase Preclinical
Structure Type MOL
InChI Key NMLNFZDWCDBUBQ-CQSZACIVSA-N
2
Targets
4
Activities
1
Assay Types
29
PK Parameters
20
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
4.40
ALogP
7
HBA
1
HBD
69.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22F2N6O
MW 424.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.78

Activity Summary

IC50 4 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.52 9.4067 0.3 3
Unchecked
CHEMBL612545
 IC50 8.64 8.64 2.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 456.1 ng.hr.mL-1 Rattus norvegicus
AUC 588.6 ng.hr.mL-1 Rattus norvegicus
AUC 6923.0 ng.hr.mL-1 Canis lupus familiaris
AUC 24305.2 ng.hr.mL-1 Canis lupus familiaris
CL 35.0 mL.min-1.kg-1 Rattus norvegicus
CL 133.33 mL.min-1.kg-1 Rattus norvegicus
CL 3.333 mL.min-1.kg-1 Canis lupus familiaris
CL 5.0 mL.min-1.kg-1 Canis lupus familiaris
Cmax 544.69 nM Rattus norvegicus
Cmax 220.28 nM Rattus norvegicus
Cmax 2506.71 nM Canis lupus familiaris
Cmax 4876.78 nM Canis lupus familiaris
F 26.0 % Rattus norvegicus
F 71.0 % Canis lupus familiaris
MRT 2.5 hr Rattus norvegicus
MRT 4.0 hr Rattus norvegicus
MRT 8.2 hr Canis lupus familiaris
MRT 8.8 hr Canis lupus familiaris
T1/2 2.2 hr Rattus norvegicus
T1/2 2.2 hr Rattus norvegicus
T1/2 15.2 hr Canis lupus familiaris
T1/2 15.3 hr Canis lupus familiaris
Tmax 0.1 hr Rattus norvegicus
Tmax 1.7 hr Rattus norvegicus
Tmax 1.3 hr Canis lupus familiaris
Vd 6.7 L.kg-1 Rattus norvegicus
Vd 25.7 L.kg-1 Rattus norvegicus
Vd 4.2 L.kg-1 Canis lupus familiaris
Vd 6.2 L.kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 0.3 nM 9.52 Inhibition of wild type TRKA (unknown origin) using TK-sub-biotin peptide as sub... 35961071
High affinity nerve growth factor receptor IC50 = 0.4 nM 9.4 Inhibition of TRKA F589L mutant (unknown origin) using TK-sub-biotin peptide as ... 35961071
High affinity nerve growth factor receptor IC50 = 0.5 nM 9.3 Inhibition of TRKA G595R mutant (unknown origin) using TK-sub-biotin peptide as ... 35961071
Unchecked IC50 = 2.3 nM 8.64 Inhibition of TRKA G667A mutant (unknown origin) using TK-sub-biotin peptide as ... 35961071

Literature References

PubMed DOI Target Context # Activities
35961071 10.1016/j.ejmech.2022.114654 ADMET 29
35961071 10.1016/j.ejmech.2022.114654 High affinity nerve growth factor receptor 6
35961071 10.1016/j.ejmech.2022.114654 Unchecked 4
35961071 10.1016/j.ejmech.2022.114654 BaF3 3
35961071 10.1016/j.ejmech.2022.114654 Tyrosine-protein kinase ZAP-70 1
35961071 10.1016/j.ejmech.2022.114654 NT-3 growth factor receptor 1
35961071 10.1016/j.ejmech.2022.114654 BDNF/NT-3 growth factors receptor 1
35961071 10.1016/j.ejmech.2022.114654 Serine/threonine-protein kinase WNK3 1
35961071 10.1016/j.ejmech.2022.114654 Mitogen-activated protein kinase kinase kinase 9 1
35961071 10.1016/j.ejmech.2022.114654 Tyrosine-protein kinase ITK/TSK 1
35961071 10.1016/j.ejmech.2022.114654 Fibroblast growth factor receptor 3 1
35961071 10.1016/j.ejmech.2022.114654 Tyrosine-protein kinase Fes/Fps 1
35961071 10.1016/j.ejmech.2022.114654 Proto-oncogene tyrosine-protein kinase Src 1
35961071 10.1016/j.ejmech.2022.114654 Serine/threonine-protein kinase SIK1 1
35961071 10.1016/j.ejmech.2022.114654 Proto-oncogene tyrosine-protein kinase ROS 1
35961071 10.1016/j.ejmech.2022.114654 Tyrosine-protein kinase Fgr 1
35961071 10.1016/j.ejmech.2022.114654 Fibroblast growth factor receptor 1 1
35961071 10.1016/j.ejmech.2022.114654 Focal adhesion kinase 1 1
35961071 10.1016/j.ejmech.2022.114654 Tyrosine-protein kinase BTK 1
35961071 10.1016/j.ejmech.2022.114654 Cytoplasmic tyrosine-protein kinase BMX 1

Data from ChEMBL 36 via Core Engine