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Compound Detail

CHEMBL4556836

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NCc1ccc(COC(=O)NC2CC(=O)NC2=O)cc1.O=C(O)C(F)(F)F

Basic Information

ChEMBL ID CHEMBL4556836
Phase Preclinical
Structure Type MOL
InChI Key PLLXGRIWWSZEMJ-UHFFFAOYSA-N
Parent Compound CHEMBL4594727
Active Moiety CHEMBL4594727
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
-0.21
ALogP
5
HBA
3
HBD
110.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16F3N3O6
MW 391.30
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.14

Activity Summary

Ki 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cereblon isoform 4
CHEMBL3763007
Ki 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cereblon isoform 4 Ki = 12000.0 nM 4.92 Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense ... 31251063

Literature References

PubMed DOI Target Context # Activities
31251063 10.1021/acs.jmedchem.9b00454 Cereblon isoform 4 1
31251063 10.1021/acs.jmedchem.9b00454 No relevant target 1
31251063 10.1021/acs.jmedchem.9b00454 Cereblon/Casein kinase I alpha 1
31251063 10.1021/acs.jmedchem.9b00454 Protein cereblon/Aiolos 1

Data from ChEMBL 36 via Core Engine