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Compound Detail

CHEMBL5171764

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COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5171764
Phase Preclinical
Structure Type MOL
InChI Key GBLBJPZSROAGMF-SIYOEGHHSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

533.6
MW (Da)
4.20
ALogP
9
HBA
3
HBD
135.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32FN9O2
MW 533.61
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.35

Activity Summary

IC50 7 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 9.52 9.44 0.3 3
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET
CHEMBL3430904
 IC50 9.4 9.4 0.4 1
Unchecked
CHEMBL612545
 IC50 9.4 9.4 0.4 1
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET
CHEMBL3430888
 IC50 8.3 8.3 5.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.46 7.46 35.0 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 = 0.3 nM 9.52 Inhibition of recombinant RET V804L (unknown origin) incubated for 120 mins by P... 34402300
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.4 nM 9.4 Inhibition of wildtype RET (unknown origin) incubated for 120 mins by Perkin Elm... 34402300
Unchecked IC50 = 0.4 nM 9.4 Inhibition of recombinant RET V804M (unknown origin) incubated for 120 mins by P... 34402300
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.4 nM 9.4 Inhibition of recombinant RET M918T (unknown origin) incubated for 120 mins by P... 34402300
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET IC50 = 0.4 nM 9.4 Inhibition of recombinant CCDC6-RET (unknown origin) incubated for 120 mins by P... 34402300
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET IC50 = 5.0 nM 8.3 Inhibition of KIF5B-RET (unknown origin) assessed as inhibition of RET autophosp... 34402300
Vascular endothelial growth factor receptor 2 IC50 = 35.0 nM 7.46 Inhibition of recombinant VEGFR2 (unknown origin) incubated for 120 mins by Perk... 34402300

Literature References

PubMed DOI Target Context # Activities
34402300 10.1021/acs.jmedchem.0c02167 Proto-oncogene tyrosine-protein kinase receptor Ret 6
34402300 10.1021/acs.jmedchem.0c02167 Unchecked 2
34402300 10.1021/acs.jmedchem.0c02167 Vascular endothelial growth factor receptor 2 1
34402300 10.1021/acs.jmedchem.0c02167 Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET 1
34402300 10.1021/acs.jmedchem.0c02167 Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET 1

Data from ChEMBL 36 via Core Engine