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Compound Detail

CHEMBL4859681

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COC(=O)NC12CCC(n3cc(-c4cc(N)c(Cl)cc4F)c4c(N)ncnc43)(CC1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4859681
Phase Preclinical
Structure Type MOL
InChI Key FJTQBVRKZLEDPK-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
10
PK Parameters
8
Publications
0
Known Names

Molecular Properties

458.9
MW (Da)
4.21
ALogP
7
HBA
3
HBD
121.1
PSA (Ų)
0.51
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 C22H24ClFN6O2
MW 458.93
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.64

Activity Summary

IC50 5 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET
CHEMBL3430888
 IC50 7.66 7.66 22.0 1
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET
CHEMBL3430904
 IC50 7.29 7.29 51.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.1 6.1 800.0 1
BaF3
CHEMBL614524
 IC50 5.39 5.39 4100.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.22 5.22 6000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 18357.2 ng.hr.mL-1 Mus musculus
AUC 73428.8 ng.hr.mL-1 Mus musculus
AUC 62414.48 ng.hr.mL-1 Mus musculus
CL 1.8 mL.min-1.kg-1 Mus musculus
Cmax 3500.0 nM Mus musculus
Cmax 7900.0 nM Mus musculus
Cmax 8400.0 nM Mus musculus
F 78.0 % Mus musculus
T1/2 16.0 hr Mus musculus
T1/2 19.0 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 = 22.0 nM 7.66 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 = 51.0 nM 7.29 Inhibition of CCDC6-RET fusion protein (unknown origin) expressed in human LC-2-... 34917254
Vascular endothelial growth factor receptor 2 IC50 = 800.0 nM 6.1 Inhibition of Tel fused KDR (unknown origin) expressed in mouse BaF3 cells asses... 34917254
BaF3 IC50 = 4100.0 nM 5.39 Antiproliferative activity against mouse BaF3 cells assessed as reduction in cel... 34917254
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6000.0 nM 5.22 Inhibition of human ERG expressed in CHO cells by manual patch clamp assay 34917254

Literature References

PubMed DOI Target Context # Activities
34917254 10.1021/acsmedchemlett.1c00450 ADMET 17
34917254 10.1021/acsmedchemlett.1c00450 BaF3 2
34917254 10.1021/acsmedchemlett.1c00450 Voltage-gated inwardly rectifying potassium channel KCNH2 2
34917254 10.1021/acsmedchemlett.1c00450 Mus musculus 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
34917254 10.1021/acsmedchemlett.1c00450 Unchecked 1

Data from ChEMBL 36 via Core Engine