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Compound Detail

CHEMBL5408743

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C[C@H]1CN(C(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5408743
Phase Preclinical
Structure Type MOL
InChI Key DGDYTCIJBXSVPQ-XLYAUNJQSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

922.0
MW (Da)
3.22
ALogP
15
HBA
4
HBD
224.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H51N11O8
MW 922.02
Aromatic Rings 5
Heavy Atoms 68
NP-Likeness -0.81

Activity Summary

IC50 4 meas. best 8.85
Kd 1 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TMD8
CHEMBL4296503
 IC50 8.85 8.85 1.4 1
Unchecked
CHEMBL612545
 IC50 8.66 8.66 2.2 1
Tyrosine-protein kinase BTK
CHEMBL5251
 Kd 8.64 8.64 2.3 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.01 7.01 97.0 1
Protein cereblon
CHEMBL3763008
 IC50 6.97 6.97 107.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TMD8 IC50 = 1.4 nM 8.85 Cytotoxicity against human TMD8 cells incubated for 48 hrs by celltitre glo 2.0 ... 37195170
Unchecked IC50 = 2.2 nM 8.66 Cytotoxicity against human MINO cells incubated for 48 hrs by celltitre glo 2.0 ... 37195170
Tyrosine-protein kinase BTK Kd = 2.28 nM 8.64 Binding affinity to full length BTK (unknown origin) assessed as dissociation co... 37195170
Tyrosine-protein kinase BTK IC50 = 97.0 nM 7.01 Inhibition of BTK in HEK293 cells using NanoGlo substrate incubated for 2 hrs by... 37195170
Protein cereblon IC50 = 107.0 nM 6.97 Inhibition of CRBN in HEK293 cells using NanoGlo substrate incubated for 2 hrs b... 37195170

Literature References

PubMed DOI Target Context # Activities
37195170 10.1021/acs.jmedchem.3c00176 Breakpoint cluster region protein 16
37195170 10.1021/acs.jmedchem.3c00176 Protein cereblon/Tyrosine-protein kinase BTK 10
37195170 10.1021/acs.jmedchem.3c00176 TMD8 9
37195170 10.1021/acs.jmedchem.3c00176 Unchecked 9
37195170 10.1021/acs.jmedchem.3c00176 Tyrosine-protein kinase BTK 4
37195170 10.1021/acs.jmedchem.3c00176 Tyrosine-protein kinase CSK 1
37195170 10.1021/acs.jmedchem.3c00176 Tyrosine-protein kinase SYK 1
37195170 10.1021/acs.jmedchem.3c00176 Tyrosine-protein kinase FRK 1
37195170 10.1021/acs.jmedchem.3c00176 Tyrosine-protein kinase HCK 1
37195170 10.1021/acs.jmedchem.3c00176 Tyrosine-protein kinase Lyn 1
37195170 10.1021/acs.jmedchem.3c00176 Tyrosine-protein kinase BAZ1B 1
37195170 10.1021/acs.jmedchem.3c00176 Non-receptor tyrosine-protein kinase TYK2 1
37195170 10.1021/acs.jmedchem.3c00176 Tyrosine-protein kinase Fes/Fps 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 Protein cereblon 1

Data from ChEMBL 36 via Core Engine