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

CHEMBL5280206

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
C[C@H]1[C@H](OC(=O)CCC(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5280206
Phase Preclinical
Structure Type MOL
InChI Key AFEQAGDFZNIRAU-HAENSQCNSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

593.6
MW (Da)
5.74
ALogP
8
HBA
1
HBD
113.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34F3NO8
MW 593.60
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 1.05

Activity Summary

IC50 3 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.68 6.68 210.0 1
SK-MEL3
CHEMBL614920
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 210.0 nM 6.68 Cytotoxicity against human C3PV cells assessed as reduction in cell viability in... 37197457
SK-MEL3 IC50 = 1300.0 nM 5.89 Anticancer activity against human SK-MEL3 cells assessed as reduction in cell vi... 37197457

Literature References

PubMed DOI Target Context # Activities
37197457 10.1021/acsmedchemlett.3c00019 Unchecked 2
37197457 10.1021/acsmedchemlett.3c00019 SK-MEL3 1
37197457 10.1021/acsmedchemlett.3c00019 SK-MEL-28 1
37197457 10.1021/acsmedchemlett.3c00019 ADMET 1

Data from ChEMBL 36 via Core Engine