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Compound Detail

CHEMBL4790634

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Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2[nH]ncc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4790634
Phase Preclinical
Structure Type MOL
InChI Key JCCUAVDBGXASEC-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
11
PK Parameters
13
Publications
0
Known Names

Molecular Properties

602.6
MW (Da)
5.53
ALogP
8
HBA
2
HBD
112.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29F3N8O2
MW 602.62
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -1.88

Activity Summary

IC50 6 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.4 8.1 4.0 4
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET
CHEMBL3430904
 IC50 8.27 8.27 5.4 1
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET
CHEMBL3430888
 IC50 8.05 8.05 8.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6959.0 ng.hr.mL-1 Rattus norvegicus
AUC 7014.0 ng.hr.mL-1 Rattus norvegicus
AUC 2112.0 ng.hr.mL-1 Rattus norvegicus
AUC 2343.0 ng.hr.mL-1 Rattus norvegicus
Cmax 10117.49 nM Rattus norvegicus
Cmax 321.93 nM Rattus norvegicus
F 3.0 % Rattus norvegicus
T1/2 4.28 hr Rattus norvegicus
T1/2 7.59 hr Rattus norvegicus
Tmax 0.083 hr Rattus norvegicus
Tmax 0.75 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 3.98 nM 8.4 Inhibition of recombinant wild-type human N-terminal GST-HIS6 fused RET C-termin... 32882611
Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET IC50 = 5.43 nM 8.27 Inhibition of human N-terminal GST-HIS6 fused CCDC6-RET fusion protein (Met1 to ... 32882611
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 7.86 nM 8.11 Inhibition of recombinant human N-terminal GST-HIS6 fused RET V804M mutant C-ter... 32882611
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 8.42 nM 8.07 Inhibition of recombinant human N-terminal GST-HIS6 fused RET M918T mutant C-ter... 32882611
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET IC50 = 8.86 nM 8.05 Inhibition of KIF5B-RET fusion protein (unknown origin) by radiometric assay 32882611
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 15.05 nM 7.82 Inhibition of recombinant human N-terminal GST-HIS6 fused RET V804L mutant C-ter... 32882611

Literature References

PubMed DOI Target Context # Activities
32882611 10.1016/j.ejmech.2020.112755 ADMET 13
32882611 10.1016/j.ejmech.2020.112755 Proto-oncogene tyrosine-protein kinase receptor Ret 10
32882611 10.1016/j.ejmech.2020.112755 Unchecked 10
32882611 10.1016/j.ejmech.2020.112755 Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET 9
32882611 10.1016/j.ejmech.2020.112755 BaF3 9
32882611 10.1016/j.ejmech.2020.112755 Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET 7
32882611 10.1016/j.ejmech.2020.112755 A549 1
32882611 10.1016/j.ejmech.2020.112755 NCI-H3122 1
32882611 10.1016/j.ejmech.2020.112755 MDA-MB-231 1
32882611 10.1016/j.ejmech.2020.112755 A-375 1
32882611 10.1016/j.ejmech.2020.112755 HepG2 1
32882611 10.1016/j.ejmech.2020.112755 KYSE-450 1
32882611 10.1016/j.ejmech.2020.112755 BGC-823 1

Data from ChEMBL 36 via Core Engine