Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1822525

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1822525
Phase Preclinical
Structure Type MOL
InChI Key PYEVUJXYLLDVLP-FQEVSTJZSA-N
7
Targets
10
Activities
1
Assay Types
23
PK Parameters
20
Publications
0
Known Names

Molecular Properties

565.7
MW (Da)
3.05
ALogP
10
HBA
2
HBD
115.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35N7O4S
MW 565.70
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.44

Activity Summary

IC50 10 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.05 8.0167 9.0 3
NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor)
CHEMBL2111387
 IC50 7.22 7.22 60.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.06 7.06 87.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.42 6.42 379.0 1
KARPAS-299
CHEMBL2366156
 IC50 6.32 6.32 477.0 1
Insulin receptor
CHEMBL1981
 IC50 5.94 5.94 1137.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.04 5.04 9100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 661.0 ng.hr.mL-1 Mus musculus
AUC 343.0 ng.hr.mL-1 Rattus norvegicus
AUC 2521.0 ng.hr.mL-1 Mus musculus
AUC 610.0 ng.hr.mL-1 Rattus norvegicus
CL 24.0 mL.min-1.kg-1 Mus musculus
CL 49.0 mL.min-1.kg-1 Rattus norvegicus
F 38.0 % Rattus norvegicus
F 36.0 % Mus musculus
F 38.0 % Rattus norvegicus
T1/2 0.6667 hr Mus musculus
T1/2 0.6667 hr Rattus norvegicus
T1/2 0.6667 hr Homo sapiens
T1/2 1.0 hr Mus musculus
T1/2 0.8 hr Rattus norvegicus
T1/2 1.6 hr Mus musculus
T1/2 0.6667 hr Mus musculus
T1/2 0.6667 hr Rattus norvegicus
T1/2 0.6667 hr Canis lupus familiaris
T1/2 0.6667 hr Homo sapiens
Tmax 1.0 hr Mus musculus
Tmax 2.0 hr Rattus norvegicus
Vd 2.1 L.kg-1 Mus musculus
Vd 3.3 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 9.0 nM 8.05 Inhibition of human GST-tagged ALK expressed in SF21 insect cells using PLCgamma... 22041060
ALK tyrosine kinase receptor IC50 = 10.0 nM 8.0 Inhibition of human recombinant ALK assessed as phosphorylated product using PLC... 21859094
ALK tyrosine kinase receptor IC50 = 10.0 nM 8.0 Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in S... 22141319
NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) IC50 = 60.0 nM 7.22 Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA 21859094
NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) IC50 = 60.0 nM 7.22 Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based... 22141319
NON-PROTEIN TARGET IC50 = 87.0 nM 7.06 Antiproliferative activity against human SUP-M2 cells after 48 hrs by MTS assay 21859094
Tyrosine-protein kinase JAK2 IC50 = 379.0 nM 6.42 Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEW... 22041060
KARPAS-299 IC50 = 477.0 nM 6.32 Antiproliferative activity against human KARPAS299 cells by MTS assay 21859094
Insulin receptor IC50 = 1137.0 nM 5.94 Inhibition of IR 21859094
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9100.0 nM 5.04 Inhibition of human ERG channel by patch clamp assay 21859094

Literature References

PubMed DOI Target Context # Activities
21859094 10.1021/jm200758k Mus musculus 11
21859094 10.1021/jm200758k Plasma 10
21859094 10.1021/jm200758k Rattus norvegicus 8
21859094 10.1021/jm200758k NON-PROTEIN TARGET 7
21859094 10.1021/jm200758k ADMET 6
22041060 10.1016/j.bmcl.2011.10.032 Liver microsomes 3
22041060 10.1016/j.bmcl.2011.10.032 Liver 2
21859094 10.1021/jm200758k Unchecked 2
21859094 10.1021/jm200758k Liver microsomes 2
21859094 10.1021/jm200758k K562 2
21859094 10.1021/jm200758k KARPAS-299 2
21859094 10.1021/jm200758k Cytochrome P450 2C19 1
21859094 10.1021/jm200758k Caco-2 1
22141319 10.1021/jm2010767 Liver microsomes 1
21859094 10.1021/jm200758k Cytochrome P450 2D6 1
21859094 10.1021/jm200758k ALK tyrosine kinase receptor 1
21859094 10.1021/jm200758k Cytochrome P450 2C9 1
21859094 10.1021/jm200758k Cytochrome P450 1A2 1
21859094 10.1021/jm200758k Liver 1
21859094 10.1021/jm200758k Insulin receptor 1

Data from ChEMBL 36 via Core Engine