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Compound Detail

CHEMBL5401432

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COc1ccc2cc(C(=O)Nc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5401432
Phase Preclinical
Structure Type MOL
InChI Key JGWFFKIYBDZDFI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
2.86
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N3O5
MW 443.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.47

Activity Summary

EC50 3 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
OCI-Ly3
CHEMBL4523565
 EC50 8.1 8.1 8.0 1
A2780
CHEMBL614004
 EC50 7.92 7.92 12.0 1
NCI-H1048
CHEMBL1075512
 EC50 7.31 7.31 49.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.4 mL.min-1.g-1 Mus musculus
CL 361.9 mL.min-1.g-1 Homo sapiens
T1/2 3.133 hr Mus musculus
T1/2 0.06333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OCI-Ly3 EC50 = 8.0 nM 8.1 Cytotoxicity against human OCILY3 cells incubated for 5 days by MTT assay 38085607
A2780 EC50 = 12.0 nM 7.92 Cytotoxicity against human A2780 cells incubated for 5 days by MTT assay 38085607
NCI-H1048 EC50 = 49.0 nM 7.31 Cytotoxicity against human NCI-H1048 cells incubated for 5 days by MTT assay 38085607

Literature References

PubMed DOI Target Context # Activities
38085607 10.1021/acs.jmedchem.3c01736 Protein cereblon/GSPT1 13
38085607 10.1021/acs.jmedchem.3c01736 Cereblon/Casein kinase I alpha 12
38085607 10.1021/acs.jmedchem.3c01736 Protein cereblon-IKZF2 7
38085607 10.1021/acs.jmedchem.3c01736 ADMET 4
38085607 10.1021/acs.jmedchem.3c01736 Cereblon/Ikaros 2
38085607 10.1021/acs.jmedchem.3c01736 A2780 1
38085607 10.1021/acs.jmedchem.3c01736 OCI-Ly3 1
38085607 10.1021/acs.jmedchem.3c01736 NCI-H1048 1

Data from ChEMBL 36 via Core Engine