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Compound Detail

CHEMBL4644274

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COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(NC4CC(C)(C)N(C)C(C)(C)C4)nc23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4644274
Phase Preclinical
Structure Type MOL
InChI Key YRBWLEAMGAGYBK-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

514.7
MW (Da)
5.73
ALogP
8
HBA
2
HBD
89.9
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38N6O2
MW 514.67
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.56

Activity Summary

IC50 6 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET
CHEMBL3430888
 IC50 8.77 8.77 1.7 1
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET
CHEMBL3430904
 IC50 8.28 8.28 5.3 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.3 6.11 500.0 2
TEL/KDR
CHEMBL4630759
 IC50 6.0 6.0 990.0 1
LC-2-ad
CHEMBL2366260
 IC50 5.82 5.82 1500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1646.94 ng.hr.mL-1 Mus musculus
CL 51.0 mL.min-1.kg-1 Mus musculus
Cmax 1100.0 nM Mus musculus
T1/2 3.9 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 = 1.7 nM 8.77 Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assess... 32292564
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET IC50 = 5.3 nM 8.28 Inhibition of CCDC6/RET (unknown origin) transfected in human LC2/ad cells asses... 32292564
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 500.0 nM 6.3 Inhibition of human ERG expressed in human embryonic kidney cells by manual patc... 32292564
TEL/KDR IC50 = 990.0 nM 6.0 Inhibition of TEL/KDR (unknown origin) transfected in mouse Ba/F3 cells assessed... 32292564
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1200.0 nM 5.92 Displacement of [3H]-dofetilide from human ERG expressed in CHO cells incubated ... 32292564
LC-2-ad IC50 = 1500.0 nM 5.82 Cytotoxicity against human LC2/ad cells assessed as reduction in cell viability ... 32292564

Literature References

PubMed DOI Target Context # Activities
32292564 10.1021/acsmedchemlett.0c00015 ADMET 11
32292564 10.1021/acsmedchemlett.0c00015 Voltage-gated inwardly rectifying potassium channel KCNH2 2
32292564 10.1021/acsmedchemlett.0c00015 Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET 1
32292564 10.1021/acsmedchemlett.0c00015 TEL/KDR 1
32292564 10.1021/acsmedchemlett.0c00015 LC-2-ad 1
32292564 10.1021/acsmedchemlett.0c00015 Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET 1
32292564 10.1021/acsmedchemlett.0c00015 No relevant target 1

Data from ChEMBL 36 via Core Engine