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

CHEMBL5084695

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(N2CCC(N3CCN(C(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084695
Phase Preclinical
Structure Type MOL
InChI Key AQGLXXCBEXDRNS-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

883.4
MW (Da)
4.50
ALogP
14
HBA
4
HBD
198.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H48ClN10O7P
MW 883.35
Aromatic Rings 4
Heavy Atoms 62
NP-Likeness -1.10

Activity Summary

IC50 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SR
CHEMBL614300
 IC50 8.7 8.7 2.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.6 8.39 2.5 2
HEK-293T
CHEMBL3706568
 IC50 7.68 7.68 21.0 1
NCI-H1975
CHEMBL614348
 IC50 7.38 7.38 42.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1556.1 ng.hr.mL-1 Homo sapiens
CL 22.6 mL.min-1.kg-1 Homo sapiens
F 18.4 % Homo sapiens
T1/2 4.65 hr Homo sapiens
T1/2 7.1 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SR IC50 = 2.0 nM 8.7 Antiproliferative activity against human SR cells assessed as inhibition of cell... 34138566
ALK tyrosine kinase receptor IC50 = 2.5 nM 8.6 Binding affinity to ALK (unknown origin) 34138566
ALK tyrosine kinase receptor IC50 = 6.6 nM 8.18 Binding affinity to ALK G1202R mutant (unknown origin) 34138566
HEK-293T IC50 = 21.0 nM 7.68 Antiproliferative activity against human 293T cells overexpressing ALK G1202R mu... 34138566
NCI-H1975 IC50 = 42.0 nM 7.38 Antiproliferative activity against human H1975 cells overexpressing EGFR L858R/T... 34138566

Literature References

PubMed DOI Target Context # Activities
34138566 10.1021/acs.jmedchem.1c00373 Unchecked 15
34138566 10.1021/acs.jmedchem.1c00373 ALK tyrosine kinase receptor 11
34138566 10.1021/acs.jmedchem.1c00373 ADMET 9
34138566 10.1021/acs.jmedchem.1c00373 Receptor-type tyrosine-protein kinase FLT3 7
34138566 10.1021/acs.jmedchem.1c00373 Focal adhesion kinase 1 6
34138566 10.1021/acs.jmedchem.1c00373 Epidermal growth factor receptor 4
34138566 10.1021/acs.jmedchem.1c00373 Protein-tyrosine kinase 2-beta 4
34138566 10.1021/acs.jmedchem.1c00373 Calu-1 3
34138566 10.1021/acs.jmedchem.1c00373 MDA-MB-231 2
34138566 10.1021/acs.jmedchem.1c00373 Leucine-rich repeat serine/threonine-protein kinase 2 2
34138566 10.1021/acs.jmedchem.1c00373 Signal transducer and activator of transcription 3 2
34138566 10.1021/acs.jmedchem.1c00373 SR 2
34138566 10.1021/acs.jmedchem.1c00373 NCI-H1975 1
34138566 10.1021/acs.jmedchem.1c00373 HEK-293T 1
34138566 10.1021/acs.jmedchem.1c00373 Serine/threonine-protein kinase Chk2 1
34138566 10.1021/acs.jmedchem.1c00373 EML4-ALK 1
34138566 10.1021/acs.jmedchem.1c00373 NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) 1
34138566 10.1021/acs.jmedchem.1c00373 Tyrosine-protein kinase JAK3 1
34138566 10.1021/acs.jmedchem.1c00373 Cyclin-G-associated kinase 1
34138566 10.1021/acs.jmedchem.1c00373 Serine/threonine-protein kinase RIO1 1

Data from ChEMBL 36 via Core Engine