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

CHEMBL2204430

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
COc1ccc(C(=O)OC2=C(C(C)C)C(=O)C3=C(C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)[C@H]3OC(C)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2204430
Phase Preclinical
Structure Type MOL
InChI Key UHRZEAYLIJNZAI-GRDZGFKTSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

524.6
MW (Da)
4.35
ALogP
8
HBA
1
HBD
116.2
PSA (Ų)
0.45
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 C30H36O8
MW 524.61
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness 2.09

Activity Summary

IC50 7 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.85 5.765 1400.0 2
MOLT-3
CHEMBL614176
 IC50 5.82 5.82 1500.0 1
HL-60
CHEMBL383
 IC50 5.57 5.555 2700.0 2
MCF7
CHEMBL387
 IC50 5.51 5.51 3100.0 1
SK-MEL-1
CHEMBL614916
 IC50 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 1400.0 nM 5.85 Cytotoxicity against human U937 cells after 72 hrs by MTT assay 23865778
MOLT-3 IC50 = 1500.0 nM 5.82 Cytotoxicity against human MOLT3 cells after 72 hrs by MTT assay 23865778
U-937 IC50 = 2100.0 nM 5.68 Cytotoxicity against human U937 cells overexpressing Bcl-2 protein after 72 hrs ... 23865778
HL-60 IC50 = 2700.0 nM 5.57 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 23865778
HL-60 IC50 = 2900.0 nM 5.54 Cytotoxicity against human HL60 cells overexpressing Bcl-XL protein after 72 hrs... 23865778
MCF7 IC50 = 3100.0 nM 5.51 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 23865778
SK-MEL-1 IC50 = 7200.0 nM 5.14 Cytotoxicity against human SK-MEL-1 cells after 72 hrs by MTT assay 23865778

Literature References

PubMed DOI Target Context # Activities
23865778 10.1021/np400172k HL-60 37
22280816 10.1016/j.ejmech.2011.12.029 Mycobacterium tuberculosis 2
23865778 10.1021/np400172k U-937 2
22280816 10.1016/j.ejmech.2011.12.029 Unchecked 1
22280816 10.1016/j.ejmech.2011.12.029 Vero 1
23865778 10.1021/np400172k SK-MEL-1 1
23865778 10.1021/np400172k MCF7 1
23865778 10.1021/np400172k MOLT-3 1
23865778 10.1021/np400172k PBMC 1

Data from ChEMBL 36 via Core Engine