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

CHEMBL4800414

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[C@@]1(C)C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@]45NC(=O)/C(=C(/O)[C@H]31)[C@H]4[C@@H]1C(=O)C(C)=C3[C@H](C)[C@@H](C)O[C@@]3(O)[C@]1(O)O5)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800414
Phase Preclinical
Structure Type MOL
InChI Key KBTSKIZGXNEYSW-DHDMFRIKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

711.9
MW (Da)
5.93
ALogP
8
HBA
4
HBD
134.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C43H53NO8
MW 711.90
Aromatic Rings 1
Heavy Atoms 52
NP-Likeness 2.00

Activity Summary

IC50 2 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.91 4.91 12300.0 1
NCI-H157
CHEMBL614783
 IC50 4.65 4.65 22300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 12300.0 nM 4.91 Antiproliferative activity against human A549 cells assessed as reduction in cel... 33691166
NCI-H157 IC50 = 22300.0 nM 4.65 Antiproliferative activity against human NCI-H157 cells assessed as reduction in... 33691166

Literature References

PubMed DOI Target Context # Activities
33691166 10.1016/j.bmcl.2021.127915 NCI-H157 2
33691166 10.1016/j.bmcl.2021.127915 A549 2

Data from ChEMBL 36 via Core Engine