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Compound Detail

CHEMBL4874648

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COC(=O)N[C@H]1CC[C@@H](n2cc(-c3ccc(Cl)c(N)c3)c3c(N)ncnc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874648
Phase Preclinical
Structure Type MOL
InChI Key UYXYKLOTLJDLNL-BETUJISGSA-N
5
Targets
6
Activities
1
Assay Types
10
PK Parameters
7
Publications
0
Known Names

Molecular Properties

414.9
MW (Da)
3.76
ALogP
7
HBA
3
HBD
121.1
PSA (Ų)
0.56
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 C20H23ClN6O2
MW 414.90
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.84

Activity Summary

IC50 6 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET
CHEMBL3430888
 IC50 7.82 7.82 15.0 1
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET
CHEMBL3430904
 IC50 7.46 7.46 35.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.18 6.18 660.0 1
BaF3
CHEMBL614524
 IC50 5.34 5.34 4600.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.28 4.94 5300.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 17010.9 ng.hr.mL-1 Mus musculus
AUC 49788.0 ng.hr.mL-1 Mus musculus
AUC 20745.0 ng.hr.mL-1 Mus musculus
CL 1.9 mL.min-1.kg-1 Mus musculus
Cmax 14000.0 nM Mus musculus
Cmax 10000.0 nM Mus musculus
Cmax 8300.0 nM Mus musculus
F 60.0 % Mus musculus
T1/2 3.0 hr Mus musculus
T1/2 3.7 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET IC50 = 15.0 nM 7.82 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 = 35.0 nM 7.46 Inhibition of CCDC6-RET fusion protein (unknown origin) expressed in human LC-2-... 34917254
Vascular endothelial growth factor receptor 2 IC50 = 660.0 nM 6.18 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 = 5300.0 nM 5.28 Inhibition of human ERG expressed in CHO cells by manual patch clamp assay 34917254
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 25000.0 nM 4.6 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 17
34917254 10.1021/acsmedchemlett.1c00450 Voltage-gated inwardly rectifying potassium channel KCNH2 2
34917254 10.1021/acsmedchemlett.1c00450 BaF3 1
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
34917254 10.1021/acsmedchemlett.1c00450 Mus musculus 1

Data from ChEMBL 36 via Core Engine