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

CHEMBL5172119

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(N2CCC3(CNC3)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5172119
Phase Preclinical
Structure Type MOL
InChI Key QMBIDGUSHCKLRN-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names

Molecular Properties

513.0
MW (Da)
4.67
ALogP
8
HBA
3
HBD
91.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30ClN6O2P
MW 512.98
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.04

Activity Summary

IC50 4 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.18 8.08 6.6 3
KARPAS-299
CHEMBL2366156
 IC50 6.9 6.9 126.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 27.7 ng.hr.mL-1 Mus musculus
CL 69.0 mL.min-1.kg-1 Mus musculus
Cmax 55.95 nM Mus musculus
F 1.2 % Mus musculus
T1/2 1.1 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 6.6 nM 8.18 Inhibition of wild type ALK (unknown origin) using biotinylated substrate incuba... 35421578
ALK tyrosine kinase receptor IC50 = 9.4 nM 8.03 Inhibition of ALK C1156Y mutant (unknown origin) using biotinylated substrate in... 35421578
ALK tyrosine kinase receptor IC50 = 9.3 nM 8.03 Inhibition of ALK L1196M mutant (unknown origin) using biotinylated substrate in... 35421578
KARPAS-299 IC50 = 126.0 nM 6.9 Antiproliferative activity against human KARPAS-299 cells harbouring wild type A... 35421578

Literature References

PubMed DOI Target Context # Activities
35421578 10.1016/j.bmcl.2022.128730 ADMET 6
35421578 10.1016/j.bmcl.2022.128730 ALK tyrosine kinase receptor 3
35421578 10.1016/j.bmcl.2022.128730 KARPAS-299 1

Data from ChEMBL 36 via Core Engine