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Compound Detail

CHEMBL1822515

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COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1822515
Phase Preclinical
Structure Type MOL
InChI Key LLSXHTXXTKDPRH-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
10
PK Parameters
13
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
3.90
ALogP
7
HBA
1
HBD
57.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N6O
MW 414.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.31

Activity Summary

IC50 5 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.77 9.745 0.2 2
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.7 7.7 20.0 1
Insulin receptor
CHEMBL1981
 IC50 6.91 6.91 123.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.03 5.03 9400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 60.0 mL.min-1.kg-1 Rattus norvegicus
F 4.0 % Rattus norvegicus
T1/2 0.1333 hr Mus musculus
T1/2 0.2333 hr Rattus norvegicus
T1/2 0.6667 hr Homo sapiens
T1/2 0.5 hr Rattus norvegicus
T1/2 0.08333 hr Mus musculus
T1/2 0.1833 hr Rattus norvegicus
T1/2 0.08333 hr Canis lupus familiaris
T1/2 0.6667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 0.17 nM 9.77 Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEW... 22041060
Tyrosine-protein kinase JAK2 IC50 = 0.19 nM 9.72 Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEW... 22041060
ALK tyrosine kinase receptor IC50 = 20.0 nM 7.7 Inhibition of human recombinant ALK assessed as phosphorylated product using PLC... 21859094
Insulin receptor IC50 = 123.0 nM 6.91 Inhibition of IR 21859094
Cytochrome P450 3A4 IC50 = 9400.0 nM 5.03 Inhibition of CYP3A4 21859094

Literature References

PubMed DOI Target Context # Activities
21859094 10.1021/jm200758k Rattus norvegicus 3
22041060 10.1016/j.bmcl.2011.10.032 Liver microsomes 3
21859094 10.1021/jm200758k Liver microsomes 2
22041060 10.1016/j.bmcl.2011.10.032 Liver 2
22041060 10.1016/j.bmcl.2011.10.032 Tyrosine-protein kinase JAK2 2
21859094 10.1021/jm200758k ALK tyrosine kinase receptor 1
21859094 10.1021/jm200758k Insulin receptor 1
21859094 10.1021/jm200758k Liver 1
21859094 10.1021/jm200758k Cytochrome P450 1A2 1
21859094 10.1021/jm200758k Cytochrome P450 2C9 1
21859094 10.1021/jm200758k Cytochrome P450 2C19 1
21859094 10.1021/jm200758k Cytochrome P450 2D6 1
21859094 10.1021/jm200758k Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine