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Compound Detail

CHEMBL3785951

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CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3785951
Phase Preclinical
Structure Type MOL
InChI Key YXLQJZQRBVGUCM-ZVDOUQERSA-N
7
Targets
12
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

508.6
MW (Da)
3.25
ALogP
8
HBA
1
HBD
98.7
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33FN6O3
MW 508.60
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.70

Activity Summary

IC50 12 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 7.92 7.8825 12.0 4
Insulin receptor
CHEMBL1981
 IC50 7.03 6.8567 93.0 3
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 5.28 5.28 5300.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 5.22 5.22 6000.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.05 5.05 8900.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.04 5.04 9100.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 5.01 5.01 9800.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 28.0 mL.min-1.kg-1 Rattus norvegicus
F 115.0 % Rattus norvegicus
T1/2 3.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Insulin-like growth factor 1 receptor IC50 = 12.0 nM 7.92 Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP 26951753
Insulin-like growth factor 1 receptor IC50 = 12.0 nM 7.92 Inhibition of IGF-1R (unknown origin) 36324498
Insulin-like growth factor 1 receptor IC50 = 13.0 nM 7.89 Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation tr... 26951753
Insulin-like growth factor 1 receptor IC50 = 16.0 nM 7.8 Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 c... 26951753
Insulin receptor IC50 = 93.0 nM 7.03 Inhibition of full length insulin receptor (unknown origin) transfected in Ba/F3... 26951753
Insulin receptor IC50 = 166.0 nM 6.78 Inhibition of full length insulin receptor (unknown origin) autophosphorylation ... 26951753
Insulin receptor IC50 = 175.0 nM 6.76 Inhibition of insulin receptor (unknown origin) in presence of [gamma33P]ATP 26951753
Platelet-derived growth factor receptor alpha IC50 = 5300.0 nM 5.28 Inhibition of PDGFRalpha-V561D mutant (unknown origin) in presence of [gamma33P]... 26951753
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 6000.0 nM 5.22 Inhibition of RET (unknown origin) in presence of [gamma33P]ATP 26951753
Tyrosine-protein kinase Lck IC50 = 8900.0 nM 5.05 Inhibition of LCK (unknown origin) in presence of [gamma33P]ATP 26951753
Receptor-type tyrosine-protein kinase FLT3 IC50 = 9100.0 nM 5.04 Inhibition of FLT3-D835Y mutant (unknown origin) in presence of [gamma33P]ATP 26951753
Tyrosine-protein kinase Lyn IC50 = 9800.0 nM 5.01 Inhibition of LYN (unknown origin) in presence of [gamma33P]ATP 26951753

Literature References

PubMed DOI Target Context # Activities
26951753 10.1016/j.bmcl.2016.02.075 Mus musculus 9
26951753 10.1016/j.bmcl.2016.02.075 Rattus norvegicus 6
26951753 10.1016/j.bmcl.2016.02.075 NON-PROTEIN TARGET 4
26951753 10.1016/j.bmcl.2016.02.075 Insulin receptor 3
26951753 10.1016/j.bmcl.2016.02.075 ADMET 3
26951753 10.1016/j.bmcl.2016.02.075 Insulin-like growth factor 1 receptor 3
26951753 10.1016/j.bmcl.2016.02.075 Unchecked 3
26951753 10.1016/j.bmcl.2016.02.075 Fibroblast growth factor receptor 3 2
26951753 10.1016/j.bmcl.2016.02.075 Platelet-derived growth factor receptor alpha 2
26951753 10.1016/j.bmcl.2016.02.075 Epidermal growth factor receptor 2
26951753 10.1016/j.bmcl.2016.02.075 Proto-oncogene tyrosine-protein kinase Src 1
36324498 10.1039/d2md00139j Insulin-like growth factor 1 receptor 1
26951753 10.1016/j.bmcl.2016.02.075 Phosphatidylinositol 3-kinase catalytic subunit type 3 1
26951753 10.1016/j.bmcl.2016.02.075 Non-receptor tyrosine-protein kinase TYK2 1
26951753 10.1016/j.bmcl.2016.02.075 Tyrosine-protein kinase SYK 1
26951753 10.1016/j.bmcl.2016.02.075 Proto-oncogene tyrosine-protein kinase receptor Ret 1
26951753 10.1016/j.bmcl.2016.02.075 Protein kinase C theta type 1
26951753 10.1016/j.bmcl.2016.02.075 cAMP-dependent protein kinase catalytic subunit alpha 1
26951753 10.1016/j.bmcl.2016.02.075 Serine/threonine-protein kinase N1 1
26951753 10.1016/j.bmcl.2016.02.075 Phosphatidylinositol 4-kinase beta 1

Data from ChEMBL 36 via Core Engine