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Compound Detail

CHEMBL5572034

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CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5572034
Phase Preclinical
Structure Type MOL
InChI Key XIWHTFJGIGNJFL-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

545.6
MW (Da)
4.03
ALogP
7
HBA
2
HBD
100.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H26F3N7O
MW 545.57
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.47

Activity Summary

IC50 6 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 9.02 8.81 0.9 4
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET
CHEMBL3430904
 IC50 8.52 8.52 3.0 1
Unchecked
CHEMBL612545
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.95 nM 9.02 Binding affinity to human recombinant RET V804M mutant assessed as dissociation ... 38484122
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1.0 nM 9.0 Binding affinity to human recombinant RET V804L mutant assessed as dissociation ... 38484122
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1.9 nM 8.72 Binding affinity to wild type RET (unknown origin) assessed as dissociation cons... 38484122
Unchecked IC50 = 3.0 nM 8.52 Antiproliferative activity against human LC2 cells assessed as reduction in cell... 38484122
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET IC50 = 3.0 nM 8.52 Inhibition of CCDC6-RET (unknown origin) 38484122
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 3.16 nM 8.5 Inhibition of full length His-tagged human recombinant RET expressed in baculovi... 38484122

Literature References

PubMed DOI Target Context # Activities
38484122 10.1021/acs.jmedchem.3c02319 Proto-oncogene tyrosine-protein kinase receptor Ret 6
38484122 10.1021/acs.jmedchem.3c02319 Unchecked 1
38484122 10.1021/acs.jmedchem.3c02319 Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET 1

Data from ChEMBL 36 via Core Engine