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Compound Detail

CHEMBL4877264

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CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4ccc(Cl)c(N)c4)c4c(N)ncnc43)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4877264
Phase Preclinical
Structure Type MOL
InChI Key YFVCYTODGMGPAD-IYBDPMFKSA-N
6
Targets
7
Activities
1
Assay Types
10
PK Parameters
7
Publications
0
Known Names

Molecular Properties

439.9
MW (Da)
2.78
ALogP
7
HBA
2
HBD
106.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClN7O
MW 439.95
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.76

Activity Summary

IC50 7 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 9.07 9.07 0.8 1
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET
CHEMBL3430888
 IC50 7.36 7.36 44.0 1
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET
CHEMBL3430904
 IC50 7.34 7.34 46.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.08 6.08 840.0 1
BaF3
CHEMBL614524
 IC50 5.34 5.34 4600.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.1 4.91 7900.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2199.75 ng.hr.mL-1 Mus musculus
AUC 5279.4 ng.hr.mL-1 Mus musculus
AUC 50594.25 ng.hr.mL-1 Mus musculus
CL 15.0 mL.min-1.kg-1 Mus musculus
Cmax 5100.0 nM Mus musculus
Cmax 3800.0 nM Mus musculus
Cmax 19000.0 nM Mus musculus
F 48.0 % Mus musculus
T1/2 1.2 hr Mus musculus
T1/2 2.4 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.85 nM 9.07 Inhibition of RET (658 to 1072) (unknown origin) by HTRF assay 34917254
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET IC50 = 44.0 nM 7.36 Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 ... 34917254
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET IC50 = 46.0 nM 7.34 Inhibition of CCDC6-RET fusion protein (unknown origin) expressed in human LC-2-... 34917254
Vascular endothelial growth factor receptor 2 IC50 = 840.0 nM 6.08 Inhibition of Tel fused KDR (unknown origin) expressed in mouse BaF3 cells asses... 34917254
BaF3 IC50 = 4600.0 nM 5.34 Antiproliferative activity against mouse BaF3 cells assessed as reduction in cel... 34917254
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7900.0 nM 5.1 Inhibition of human ERG expressed in CHO cells by manual patch clamp assay 34917254
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 19000.0 nM 4.72 Displacement of [3H]-dofetilide from human ERG expressed in CHO cell after 90 mi... 34917254

Literature References

PubMed DOI Target Context # Activities
34917254 10.1021/acsmedchemlett.1c00450 ADMET 18
34917254 10.1021/acsmedchemlett.1c00450 BaF3 2
34917254 10.1021/acsmedchemlett.1c00450 Proto-oncogene tyrosine-protein kinase receptor Ret 2
34917254 10.1021/acsmedchemlett.1c00450 Voltage-gated inwardly rectifying potassium channel KCNH2 2
34917254 10.1021/acsmedchemlett.1c00450 Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET 1
34917254 10.1021/acsmedchemlett.1c00450 Vascular endothelial growth factor receptor 2 1
34917254 10.1021/acsmedchemlett.1c00450 Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET 1

Data from ChEMBL 36 via Core Engine