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

CHEMBL5409980

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@@]12C(=O)N[C@@H](Cc3ccccc3)[C@@H]1[C@H](C)C(C)=C[C@@H]2CCOCCc1ccc(OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5409980
Phase Preclinical
Structure Type MOL
InChI Key BFTFZDJNSHEVLM-MQAIUDLNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
4.37
ALogP
5
HBA
1
HBD
73.9
PSA (Ų)
0.23
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37NO5
MW 491.63
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.91

Activity Summary

IC50 2 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.45 4.45 35340.0 1
MRC5
CHEMBL614181
 IC50 4.39 4.39 40540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 35340.0 nM 4.45 Cytotoxicity against human BLM cells assessed as inhibition of cell growth incub... 38283219
MRC5 IC50 = 40540.0 nM 4.39 Cytotoxicity against human MRC5 cells assessed as inhibition of cell growth incu... 38283219

Literature References

PubMed DOI Target Context # Activities
38283219 10.1039/d3md00535f Unchecked 2
38283219 10.1039/d3md00535f MRC5 1

Data from ChEMBL 36 via Core Engine