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Compound Detail

CHEMBL3786167

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CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@@H]5CCCO5)c4F)c4c(N)ncnc43)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786167
Phase Preclinical
Structure Type MOL
InChI Key KJDKBIYPTUYYHT-ZCNNSNEGSA-N
6
Targets
10
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 -0.61

Activity Summary

IC50 10 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 7.82 7.8067 15.0 3
Insulin receptor
CHEMBL1981
 IC50 7.44 7.1533 36.0 3
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.31 5.31 4900.0 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
 IC50 5.17 5.17 6800.0 1
Rho-associated protein kinase 2
CHEMBL2973
 IC50 5.17 5.17 6800.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 5.03 5.03 9300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 40.0 mL.min-1.kg-1 Rattus norvegicus
F 97.0 % 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 = 15.0 nM 7.82 Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 c... 26951753
Insulin-like growth factor 1 receptor IC50 = 16.0 nM 7.8 Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP 26951753
Insulin-like growth factor 1 receptor IC50 = 16.0 nM 7.8 Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation tr... 26951753
Insulin receptor IC50 = 36.0 nM 7.44 Inhibition of full length insulin receptor (unknown origin) transfected in Ba/F3... 26951753
Insulin receptor IC50 = 94.0 nM 7.03 Inhibition of insulin receptor (unknown origin) in presence of [gamma33P]ATP 26951753
Insulin receptor IC50 = 102.0 nM 6.99 Inhibition of full length insulin receptor (unknown origin) autophosphorylation ... 26951753
Tyrosine-protein kinase Lck IC50 = 4900.0 nM 5.31 Inhibition of LCK (unknown origin) in presence of [gamma33P]ATP 26951753
Rho-associated protein kinase 2 IC50 = 6800.0 nM 5.17 Inhibition of ROCK2 (unknown origin) in presence of [gamma33P]ATP 26951753
3-phosphoinositide-dependent protein kinase 1 IC50 = 6800.0 nM 5.17 Inhibition of PDK1 (unknown origin) in presence of [gamma33P]ATP 26951753
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 9300.0 nM 5.03 Inhibition of RET (unknown origin) in presence of [gamma33P]ATP 26951753

Literature References

PubMed DOI Target Context # Activities
26951753 10.1016/j.bmcl.2016.02.075 Rattus norvegicus 6
26951753 10.1016/j.bmcl.2016.02.075 Mus musculus 4
26951753 10.1016/j.bmcl.2016.02.075 Unchecked 3
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 Aurora kinase A 1
26951753 10.1016/j.bmcl.2016.02.075 3-phosphoinositide-dependent protein kinase 1 1
26951753 10.1016/j.bmcl.2016.02.075 No relevant target 1
26951753 10.1016/j.bmcl.2016.02.075 Molecular identity unknown 1
26951753 10.1016/j.bmcl.2016.02.075 Liver microsome 1
26951753 10.1016/j.bmcl.2016.02.075 Serine/threonine-protein kinase N2 1
26951753 10.1016/j.bmcl.2016.02.075 Tyrosine-protein kinase ZAP-70 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 Rho-associated protein kinase 2 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 Protein kinase C alpha type 1
26951753 10.1016/j.bmcl.2016.02.075 cAMP-dependent protein kinase catalytic subunit alpha 1

Data from ChEMBL 36 via Core Engine