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

CHEMBL4450122

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
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)c2cn(CCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450122
Phase Preclinical
Structure Type MOL
InChI Key DAKOVCJVMZQQAH-XMGIQNEDSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

913.0
MW (Da)
3.50
ALogP
18
HBA
3
HBD
253.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H48N12O9
MW 912.96
Aromatic Rings 6
Heavy Atoms 67
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 7.98
EC50 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.98 7.98 10.4 1
TMD8
CHEMBL4296503
 IC50 7.82 7.82 15.0 1
Protein cereblon/Tyrosine-protein kinase BTK
CHEMBL4523704
 EC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10.4 nM 7.98 Cytotoxicity against human MINO cells incubated for 48 hrs by celltitre glo 2.0 ... 37195170
TMD8 IC50 = 15.0 nM 7.82 Cytotoxicity against human TMD8 cells incubated for 48 hrs by celltitre glo 2.0 ... 37195170
Protein cereblon/Tyrosine-protein kinase BTK EC50 = 30.0 nM 7.52 PROTAC activity at CRBN/BTK C481S mutant transfected in human HeLa cells assesse... 33160761

Literature References

PubMed DOI Target Context # Activities
31047748 10.1016/j.bmcl.2019.04.030 Protein cereblon/Tyrosine-protein kinase BTK 4
35594541 10.1021/acs.jmedchem.2c00030 Tyrosine-protein kinase BTK 2
36324498 10.1039/d2md00139j Tyrosine-protein kinase BTK 2
33160761 10.1016/j.ejmech.2020.112981 Protein cereblon/Tyrosine-protein kinase BTK 1
35594541 10.1021/acs.jmedchem.2c00030 Protein cereblon/Tyrosine-protein kinase BTK 1
35594541 10.1021/acs.jmedchem.2c00030 Unchecked 1
36324498 10.1039/d2md00139j HBL 1
32698111 10.1016/j.ejmech.2020.112539 Unchecked 1
37195170 10.1021/acs.jmedchem.3c00176 Tyrosine-protein kinase CSK 1
37195170 10.1021/acs.jmedchem.3c00176 Tyrosine-protein kinase FRK 1
37195170 10.1021/acs.jmedchem.3c00176 DNA-binding protein Ikaros 1
37195170 10.1021/acs.jmedchem.3c00176 Zinc finger protein Aiolos 1
37195170 10.1021/acs.jmedchem.3c00176 Zinc finger protein 280D 1
37195170 10.1021/acs.jmedchem.3c00176 Eukaryotic peptide chain release factor GTP-binding subunit ERF3A 1
37195170 10.1021/acs.jmedchem.3c00176 TMD8 1
37195170 10.1021/acs.jmedchem.3c00176 Unchecked 1

Data from ChEMBL 36 via Core Engine