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Compound Detail

CHEMBL5291008

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COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)c(F)c3)c2cc1C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5291008
Phase Preclinical
Structure Type MOL
InChI Key OTTZVFWUVPOMRH-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

584.6
MW (Da)
5.45
ALogP
8
HBA
3
HBD
133.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H33FN6O4
MW 584.65
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.20

Activity Summary

IC50 11 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 8.25 7.579 5.6 10
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.86 7.86 13.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 5.6 nM 8.25 Antiproliferative activity against mouse BaF3 cells expressing wildtype rearrang... 36308779
BaF3 IC50 = 6.1 nM 8.21 Antiproliferative activity against mouse BaF3 cells expressing wildtype rearrang... 36308779
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 13.7 nM 7.86 Inhibition of wild type rearranged during transfection kinase (unknown origin) p... 36308779
BaF3 IC50 = 14.5 nM 7.84 Antiproliferative activity against mouse BaF3 cells expressing rearranged during... 36308779
BaF3 IC50 = 15.4 nM 7.81 Antiproliferative activity against mouse BaF3 cells expressing rearranged during... 36308779
BaF3 IC50 = 24.4 nM 7.61 Antiproliferative activity against mouse BaF3 cells expressing rearranged during... 36308779
BaF3 IC50 = 47.3 nM 7.33 Antiproliferative activity against mouse BaF3 cells expressing rearranged during... 36308779
BaF3 IC50 = 53.1 nM 7.28 Antiproliferative activity against mouse BaF3 cells expressing rearranged during... 36308779
BaF3 IC50 = 53.2 nM 7.27 Antiproliferative activity against mouse BaF3 cells expressing rearranged during... 36308779
BaF3 IC50 = 54.2 nM 7.27 Antiproliferative activity against mouse BaF3 cells expressing rearranged during... 36308779
BaF3 IC50 = 120.0 nM 6.92 Antiproliferative activity against mouse BaF3 cells expressing rearranged during... 36308779

Literature References

PubMed DOI Target Context # Activities
36308779 10.1016/j.ejmech.2022.114862 BaF3 38
36308779 10.1016/j.ejmech.2022.114862 Unchecked 8
36308779 10.1016/j.ejmech.2022.114862 ADMET 2
36308779 10.1016/j.ejmech.2022.114862 Proto-oncogene tyrosine-protein kinase receptor Ret 1
36308779 10.1016/j.ejmech.2022.114862 Proto-oncogene tyrosine-protein kinase receptor Ret/Coiled-coil domain-containing protein 6 1

Data from ChEMBL 36 via Core Engine