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Compound Detail

CHEMBL4636056

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CN1C(C)(C)CC(Nc2nc3c(-c4ccc(C(=O)N5C[C@@H]6C[C@H]5CO6)cc4)cnn3c(N)c2-c2ccccc2)CC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4636056
Phase Preclinical
Structure Type MOL
InChI Key CRQNIBKIWTWDFL-UIOOFZCWSA-N
5
Targets
6
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names

Molecular Properties

579.8
MW (Da)
5.32
ALogP
8
HBA
2
HBD
101.0
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H41N7O2
MW 579.75
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -0.59

Activity Summary

IC50 6 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET
CHEMBL3430888
 IC50 8.27 8.27 5.4 1
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET
CHEMBL3430904
 IC50 7.8 7.8 16.0 1
TEL/KDR
CHEMBL4630759
 IC50 5.89 5.89 1300.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.55 5.44 2800.0 2
LC-2-ad
CHEMBL2366260
 IC50 5.47 5.47 3400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1507.35 ng.hr.mL-1 Mus musculus
AUC 3942.3 ng.hr.mL-1 Mus musculus
CL 54.0 mL.min-1.kg-1 Mus musculus
Cmax 1600.0 nM Mus musculus
Cmax 880.0 nM Mus musculus
F 64.0 % Mus musculus
T1/2 1.8 hr Mus musculus
T1/2 2.5 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 = 5.4 nM 8.27 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 = 16.0 nM 7.8 Inhibition of CCDC6/RET (unknown origin) transfected in human LC2/ad cells asses... 32292564
TEL/KDR IC50 = 1300.0 nM 5.89 Inhibition of TEL/KDR (unknown origin) transfected in mouse Ba/F3 cells assessed... 32292564
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2800.0 nM 5.55 Inhibition of human ERG expressed in human embryonic kidney cells by manual patc... 32292564
LC-2-ad IC50 = 3400.0 nM 5.47 Cytotoxicity against human LC2/ad cells assessed as reduction in cell viability ... 32292564
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4700.0 nM 5.33 Displacement of [3H]-dofetilide from human ERG expressed in CHO cells incubated ... 32292564

Literature References

PubMed DOI Target Context # Activities
32292564 10.1021/acsmedchemlett.0c00015 ADMET 14
32292564 10.1021/acsmedchemlett.0c00015 Unchecked 3
32292564 10.1021/acsmedchemlett.0c00015 Voltage-gated inwardly rectifying potassium channel KCNH2 2
32292564 10.1021/acsmedchemlett.0c00015 Mus musculus 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

Data from ChEMBL 36 via Core Engine