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

CHEMBL224995

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
COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)/C(=N/O)CCC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL224995
Phase Preclinical
Structure Type MOL
InChI Key YMVJULUNGKLJRH-BPBOLABUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

343.5
MW (Da)
5.13
ALogP
4
HBA
1
HBD
58.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29NO3
MW 343.47
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 1.86

Activity Summary

IC50 1 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 23.0 nM 7.64 Inhibition of ATRA hydroxylase in Syrian golden hamster liver microsome assessed... 15615521

Literature References

PubMed DOI Target Context # Activities
15615521 10.1021/jm0401457 Cytochrome P450 26A1 3
15615521 10.1021/jm0401457 Unchecked 2

Data from ChEMBL 36 via Core Engine